Table of Contents ================= 1. Fig. 2, d= 24.6, H-terminated flat surfaces 2. Fig. 3, d= 36.571, H-terminated tipped surfaces 3. Fig. S3a, d= 27.171, H-terminated tipped surfaces 4. Fig. S3a, d= 29.171, H-terminated tipped surfaces 5. Fig. S3a, d= 32.171, H-terminated tipped surfaces 6. Fig. S3a, d= 34.771, H-terminated tipped surfaces 7. Fig. S3a, d= 35.371, H-terminated tipped surfaces 8. Fig. S3a, d= 36.571, H-terminated tipped surfaces 9. Fig. S3a, d= 37.371, H-terminated tipped surfaces 10. Fig. 4, d= 37.371, unterminated tipped surfaces 11. Fig. S4, d= 27.171, unterminated tipped surfaces 12. Fig. S4, d= 29.171, unterminated tipped surfaces 13. Fig. S4, d= 32.171, unterminated tipped surfaces 14. Fig. S4, d= 34.771, unterminated tipped surfaces 15. Fig. S4, d= 35.371, unterminated tipped surfaces 16. Fig. S4, d= 36.571, unterminated tipped surfaces 17. Fig. S4, d= 37.371, unterminated tipped surfaces 18. Fig. 5, d= 30.2, unterminated tipped surfcaes MD 19. Fig. S6, d= 32.2, unterminated tipped surfcaes MD 20. Fig. 5, d= 34.2, unterminated tipped surfcaes MD 21. Fig. S6, d= 36.2, unterminated tipped surfcaes MD 22. Fig. S6, d= 36.2, unterminated tipped surfcaes MD 23. Fig. S6, d= 37.2, MD REDUCTION 24. Fig. 5, d= 38.2, unterminated tipped surfcaes MD 25. Fig. 6, d= 36.7, reformed SAM MD 26. Fig. S10b, d= 37.7, reformed SAM MD 27. Fig. S10c, d= 38.7, reformed SAM MD 28. Fig. S10d, d= 40.7, reformed SAM MD 29. Fig. S10e, d= 39.7, reformed SAM MD 30. Fig. S10f, d= 39.7, reformed SAM MD 31. Fig. S10g, d= 39.7, reformed SAM MD 32. Fig. S2, d= 27.171, cluster model 33. Fig. S2, d= 29.171, cluster model 34. Fig. S2, d= 32.171, cluster model 35. Fig. S2, d= 34.771, cluster model 36. Fig. S2, d= 35.371, cluster model 37. Fig. S2, d= 36.571, cluster model 38. Fig. S2, d= 37.371, cluster model 39. Fig. S2, d= 40.171, cluster model 40. Fig. S5, d= 20.4, pulling Si apart 41. Fig. S5, d= 21.2, pulling Si apart 42. Fig. S5, d= 22.4, pulling Si apart 43. Fig. S5, d= 23.6, pulling Si apart 44. Fig. S5, d= 25.0, pulling Si apart 45. Fig. S5, d= 26.0, pulling Si apart 46. Fig. S5, d= 27.2, pulling Si apart 47. Fig. S5, d= 27.6, pulling Si apart 48. Fig. S5, d= 28.0, pulling Si apart 49. Fig. S5, d= 28.4, pulling Si apart 50. Fig. S5, d= 31.2, pulling Si apart 51. Fig. S7, d= 37.2, simulation with water in gap 52. Fig. S8a, TCB reacting with broken Si bottom tip 53. Fig. S8b, TCB reacting with broken Si bottom tip 54. Fig. S8c, TCB reacting with broken Si bottom tip 55. Fig. S8d, TCB reacting with broken Si bottom tip 56. Fig. S8e, TCB reacting with broken Si bottom tip 57. Fig. S9a, d= 34.7, reformed SAM series l 58. Fig. S9a, d= 35.7, reformed SAM series l 59. Fig. S9a, d= 36.7, reformed SAM series l 60. Fig. S9a, d= 37.7, reformed SAM series l 61. Fig. S9a, d= 38.7, reformed SAM series l 62. Fig. S9a, d= 39.7, reformed SAM series l 63. Fig. S9a, d= 40.7, reformed SAM series l 64. Fig. S9a, d= 41.2, reformed SAM series l 65. Fig. S9a, d= 34.7, reformed SAM series m 66. Fig. S9a, d= 35.7, reformed SAM series m 67. Fig. S9a, d= 36.7, reformed SAM series m 68. Fig. S9a, d= 37.7, reformed SAM series m 69. Fig. S9a, d= 38.7, reformed SAM series m 70. Fig. S9a, d= 39.7, reformed SAM series m 71. Fig. S9a, d= 40.7, reformed SAM series m 72. Fig. S9a, d= 41.2, reformed SAM series m 73. Fig. S9a, d= 34.7, reformed SAM series n 74. Fig. S9a, d= 35.7, reformed SAM series n 75. Fig. S9a, d= 36.7, reformed SAM series n 76. Fig. S9a, d= 37.7, reformed SAM series n 77. Fig. S9a, d= 38.7, reformed SAM series n 78. Fig. S9a, d= 39.7, reformed SAM series n 79. Fig. S9a, d= 40.7, reformed SAM series n 80. Fig. S9a, d= 41.2, reformed SAM series n _______________________________________________________________________________ 1. Fig. 2, d= 24.6, H-terminated flat surfaces E=-1040.8143 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 50.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 250 NGXF= 112 NGYF= 112 NGZF= 500 16 -2.141022 -1.201166 14.237700 16 2.141022 1.201166 22.176300 14 4.036286 -2.092264 1.997050 14 -7.444300 -4.301704 2.778210 14 -5.530869 -0.987544 2.778210 14 7.863148 4.536055 1.997050 14 0.209424 4.536055 1.997050 14 -7.444300 -4.301704 5.121670 14 -3.617438 -2.092264 1.997050 14 5.949717 1.221895 1.997050 14 -5.530869 -0.987544 5.121670 14 -3.617438 -4.301704 2.778210 14 -5.530869 -3.196984 5.902830 14 -1.704007 -0.987544 2.778210 14 -3.617438 2.326615 2.778210 14 -3.617438 0.117175 5.902830 14 4.036286 4.536055 1.997050 14 -3.617438 -4.301704 5.121670 14 -5.539467 -3.201574 8.241300 14 0.209419 -2.092264 1.997050 14 -1.704007 1.221895 1.997050 14 -1.704007 -0.987544 5.121670 14 -3.617438 2.326615 5.121670 14 -3.618811 0.120713 8.248140 14 0.209419 -4.301704 2.778210 14 -1.704007 -3.196984 5.902830 14 4.031565 -2.093416 9.025910 14 -3.627047 -2.094467 9.009960 14 0.206985 4.533379 9.027300 14 2.122859 -0.987544 2.778210 14 0.209419 2.326615 2.778210 14 0.209419 0.117175 5.902830 14 -1.704007 3.431335 5.902830 14 5.949374 1.223642 9.038790 14 -1.703741 1.220034 9.040380 14 0.209419 -4.301704 5.121670 14 -1.704491 -3.196742 8.249250 14 4.036512 -2.092737 11.368000 14 -3.637439 -2.101231 11.344500 14 0.209412 4.539545 11.369600 14 2.122859 1.221895 1.997050 14 2.122859 -0.987544 5.121670 14 0.209419 2.326615 5.121670 14 0.208838 0.116306 8.251320 14 -1.706938 3.427860 8.248020 14 5.951935 1.221578 11.386200 14 -1.707009 1.218138 11.390400 14 2.122859 -3.196984 5.902830 14 0.205026 -2.090407 9.045500 14 4.036787 4.537628 9.039940 14 -7.445019 -4.300795 12.139600 14 -5.534291 -0.990355 12.144400 14 -3.621605 -4.299402 12.144400 14 -1.735059 -1.002573 12.140400 14 4.036289 2.326615 2.778210 14 4.036289 0.117175 5.902830 14 2.122859 3.431335 5.902830 14 2.122594 1.222607 9.032820 14 -3.617019 2.325883 12.159500 14 0.209448 2.332745 12.138100 14 2.115658 -3.197621 8.249830 14 0.202567 -2.094524 11.398700 14 4.035366 4.538585 11.387100 14 7.860863 4.533023 11.381600 14 4.036289 2.326615 5.121670 14 4.036948 0.118326 8.248440 14 2.124262 3.432465 8.248750 14 2.123582 1.223387 11.378600 14 0.209791 -4.304811 12.159800 14 2.127377 -0.987802 12.140400 14 7.861763 4.535152 9.035970 14 5.949719 3.431335 5.902830 14 4.036280 2.326874 12.149100 14 5.948754 3.432133 8.250130 14 -5.948754 -3.432133 28.163900 14 -4.036280 -2.326874 24.264900 14 -5.949719 -3.431335 30.511200 14 -7.861763 -4.535152 27.378000 14 -2.127377 0.987802 24.273600 14 -0.209791 4.304811 24.254200 14 -2.123582 -1.223387 25.035400 14 -2.124262 -3.432465 28.165200 14 -4.036948 -0.118326 28.165500 14 -4.036289 -2.326615 31.292300 14 -7.860863 -4.533023 25.032400 14 -4.035366 -4.538585 25.026800 14 -0.202567 2.094524 25.015300 14 -2.115658 3.197621 28.164200 14 -0.209448 -2.332745 24.275800 14 3.617019 -2.325883 24.254500 14 -2.122594 -1.222607 27.381200 14 -2.122859 -3.431335 30.511200 14 -4.036289 -0.117175 30.511200 14 -4.036289 -2.326615 33.635800 14 1.735059 1.002573 24.273600 14 3.621605 4.299402 24.269600 14 5.534291 0.990355 24.269600 14 7.445019 4.300795 24.274400 14 -4.036787 -4.537628 27.374000 14 -0.205026 2.090407 27.368500 14 -2.122859 3.196984 30.511200 14 1.707009 -1.218138 25.023600 14 -5.951935 -1.221578 25.027700 14 1.706938 -3.427860 28.166000 14 -0.208838 -0.116306 28.162700 14 -0.209419 -2.326615 31.292300 14 -2.122859 0.987544 31.292300 14 -2.122859 -1.221895 34.416900 14 -0.209412 -4.539545 25.044400 14 3.637439 2.101231 25.069500 14 -4.036512 2.092737 25.046000 14 1.704491 3.196742 28.164700 14 -0.209419 4.301704 31.292300 14 1.703741 -1.220034 27.373600 14 -5.949374 -1.223642 27.375200 14 1.704007 -3.431335 30.511200 14 -0.209419 -0.117175 30.511200 14 -0.209419 -2.326615 33.635800 14 -2.122859 0.987544 33.635800 14 -0.206985 -4.533379 27.386700 14 3.627047 2.094467 27.404000 14 -4.031565 2.093416 27.388100 14 1.704007 3.196984 30.511200 14 -0.209419 4.301704 33.635800 14 3.618811 -0.120713 28.165800 14 3.617438 -2.326615 31.292300 14 1.704007 0.987544 31.292300 14 1.704007 -1.221895 34.416900 14 -0.209419 2.092264 34.416900 14 5.539467 3.201574 28.172700 14 3.617438 4.301704 31.292300 14 -4.036286 -4.536055 34.416900 14 3.617438 -0.117175 30.511200 14 3.617438 -2.326615 33.635800 14 1.704007 0.987544 33.635800 14 5.530869 3.196984 30.511200 14 3.617438 4.301704 33.635800 14 5.530869 0.987544 31.292300 14 -5.949717 -1.221895 34.416900 14 3.617438 2.092264 34.416900 14 7.444300 4.301704 31.292300 14 -0.209424 -4.536055 34.416900 14 -7.863148 -4.536055 34.416900 14 5.530869 0.987544 33.635800 14 7.444300 4.301704 33.635800 14 -4.036286 2.092264 34.416900 6 -0.664360 -0.558530 15.117200 6 -0.997906 -0.479004 16.602400 6 0.178523 -0.029715 17.463500 6 -0.178523 0.029715 18.950500 6 0.997906 0.479004 19.811600 6 0.664360 0.558530 21.296800 1 0.177902 -1.241654 14.934100 1 -0.402239 0.430781 14.713900 1 -1.341383 -1.468622 16.949000 1 -1.844813 0.212972 16.745700 1 0.529120 0.961480 17.128200 1 1.031566 -0.714191 17.315700 1 -7.438979 -4.297641 13.643700 1 -5.539826 -1.008748 13.645900 1 -3.640327 -4.298018 13.645400 1 -3.615996 2.336977 13.662300 1 0.221676 2.356230 13.642800 1 0.219972 -4.311071 13.662900 1 2.163786 -0.985772 13.643600 1 4.030822 2.323407 13.653000 1 -4.030822 -2.323407 22.761000 1 -2.163786 0.985772 22.770400 1 -0.219972 4.311071 22.751100 1 -0.221676 -2.356230 22.771200 1 3.615996 -2.336977 22.751700 1 3.640327 4.298018 22.768600 1 5.539826 1.008748 22.768100 1 7.438979 4.297641 22.770300 1 -1.031566 0.714191 19.098300 1 -0.529120 -0.961480 19.285800 1 1.844813 -0.212972 19.668300 1 1.341383 1.468622 19.465000 1 0.402239 -0.430781 21.700000 1 -0.177902 1.241654 21.479800 _______________________________________________________________________________ 2. Fig. 3, d= 36.571, H-terminated tipped surfaces E=-1254.6084 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 55.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 270 NGXF= 112 NGYF= 112 NGZF= 540 16 15.337510 8.832634 20.331392 16 1.895808 1.141444 27.461295 14 4.035342 2.331864 1.703564 14 13.602490 5.646024 1.703564 14 5.948768 5.646024 1.703564 14 11.689060 8.960184 1.703564 14 7.862197 2.331864 1.703564 14 15.515920 8.960184 1.703564 14 9.775630 5.646024 1.703564 14 11.689061 2.331864 1.703564 14 7.862205 8.960184 1.703564 14 9.775627 3.436584 2.484714 14 4.035334 6.750744 2.484714 14 4.035342 0.122425 2.484714 14 0.208475 0.122425 2.484714 14 7.862197 0.122425 2.484714 14 2.121912 3.436584 2.484714 14 11.689060 6.750744 2.484714 14 7.862205 6.750744 2.484714 14 5.948772 3.436584 2.484714 14 7.862205 6.750744 4.828184 14 9.775627 3.436584 4.828184 14 0.208475 0.122425 4.828184 14 2.121912 3.436584 4.828184 14 7.862197 0.122425 4.828184 14 4.035342 0.122425 4.828184 14 5.948772 3.436584 4.828184 14 11.689060 6.750744 4.828184 14 4.035334 6.750744 4.828184 14 9.775627 1.227144 5.609334 14 13.602490 7.855464 5.609334 14 4.035342 4.541304 5.609334 14 2.121912 1.227144 5.609334 14 5.948772 1.227144 5.609334 14 9.775635 7.855464 5.609334 14 7.862202 4.541304 5.609334 14 5.948768 7.855464 5.609334 14 11.689061 4.541304 5.609334 14 5.943986 1.213757 7.955039 14 4.046194 4.541337 7.954758 14 7.862861 4.536101 7.955464 14 9.771551 7.852749 7.955048 14 2.112120 1.234231 7.954412 14 11.689233 4.542198 7.954799 14 13.601360 7.850275 7.957880 14 9.772065 1.225582 7.957746 14 5.949889 7.854022 7.957272 14 4.033478 2.329231 8.724334 14 7.852760 2.324454 8.736365 14 13.609694 5.637974 8.736719 14 9.774516 5.643497 8.740322 14 7.860753 8.967937 8.734831 14 15.515194 8.957421 8.741564 14 11.684750 8.946834 8.750486 14 11.679146 2.337682 8.750555 14 5.958979 5.646635 8.750239 14 4.034421 2.328715 11.062200 14 7.851848 2.322947 11.079933 14 13.610028 5.638658 11.080306 14 9.773210 5.641935 11.088215 14 7.857804 8.967193 11.078574 14 15.513601 8.958203 11.089102 14 11.683943 8.938926 11.100980 14 5.961251 5.653322 11.101312 14 11.673311 2.340185 11.101932 14 5.936799 3.433996 11.850542 14 4.035622 0.128288 11.850526 14 2.127525 3.425547 11.851793 14 7.854035 0.110766 11.867349 14 4.041602 6.749003 11.868163 14 11.692708 6.726036 11.879676 14 0.201476 0.128622 11.870934 14 9.751405 3.437981 11.881238 14 7.875877 6.764240 11.879253 14 0.167534 0.157215 14.215075 14 7.967372 7.086931 14.203040 14 4.084852 6.762975 14.211078 14 7.848792 0.069572 14.210824 14 9.427684 3.358650 14.206192 14 11.925897 6.484650 14.202807 14 17.053461 9.784247 33.573752 14 9.250881 2.855223 33.584351 14 13.135205 3.180235 33.582137 14 9.371787 9.872382 33.576916 14 7.791265 6.583029 33.581194 14 5.294168 3.456830 33.592581 14 13.644880 7.821818 15.011070 14 9.725000 1.201795 15.017253 14 5.950824 7.907346 15.014767 14 13.625835 7.785593 17.356085 14 9.681280 1.196620 17.364954 14 5.948691 7.894273 17.362554 14 15.490606 8.938303 18.188242 14 1.728090 1.009625 29.603080 14 11.269255 2.049165 30.430182 14 7.536034 8.748455 30.419973 14 3.589798 2.166132 30.438651 14 11.269792 2.035633 32.777260 14 7.495917 8.739919 32.768969 14 3.575497 2.121526 32.782713 14 9.340378 3.179824 35.908264 14 7.464592 6.503012 35.906143 14 17.017887 9.813597 35.917975 14 5.524933 3.213373 35.915754 14 13.173701 3.194699 35.924557 14 9.363787 9.830955 35.920324 14 15.092224 6.514556 35.938330 14 13.185079 9.812283 35.937906 14 11.280465 6.511998 35.938420 14 5.544514 7.602632 36.688176 14 11.253625 4.294124 36.687034 14 5.535771 0.998817 36.688525 14 1.704763 0.984078 36.699535 14 9.362234 0.976046 36.708196 14 7.443433 4.299990 36.703632 14 3.607747 4.301578 36.711810 14 9.363618 7.619406 36.707916 14 13.185754 7.612434 36.727495 14 11.260493 4.294459 39.037525 14 5.539511 7.603954 39.039513 14 5.535459 0.994114 39.039229 14 1.705450 0.982954 39.046972 14 9.360411 0.973721 39.053046 14 7.444441 4.297349 39.050979 14 3.609441 4.302568 39.054349 14 9.366915 7.615175 39.051702 14 13.184323 7.611246 39.064967 14 11.271240 2.087650 39.831119 14 7.449022 8.714427 39.830894 14 3.618821 2.090196 39.831287 14 5.529962 5.399315 39.834360 14 15.105558 8.707473 39.833982 14 7.449424 2.087618 39.833807 14 9.356395 5.404009 39.834751 14 13.173167 5.398644 39.835048 14 11.274585 8.727799 39.834854 14 5.531818 5.401175 42.179800 14 11.272111 2.087015 42.179800 14 9.358677 5.401175 42.179800 14 7.445244 2.087015 42.179800 14 11.272107 8.715335 42.179800 14 15.098967 8.715335 42.179800 14 13.185537 5.401175 42.179800 14 3.618389 2.087015 42.179800 14 7.445252 8.715335 42.179800 14 13.185545 3.191735 42.960950 14 5.531819 3.191735 42.960950 14 11.272107 6.505895 42.960950 14 13.185537 9.820054 42.960950 14 9.358682 9.820054 42.960950 14 15.098967 6.505895 42.960950 14 17.012404 9.820054 42.960950 14 7.445252 6.505895 42.960950 14 9.358674 3.191735 42.960950 14 11.272107 6.505895 45.304420 14 9.358674 3.191735 45.304420 14 5.531819 3.191735 45.304420 14 15.098967 6.505895 45.304420 14 9.358682 9.820054 45.304420 14 17.012404 9.820054 45.304420 14 13.185537 9.820054 45.304420 14 13.185545 3.191735 45.304420 14 7.445252 6.505895 45.304420 14 9.358674 0.982295 46.085570 14 5.531818 7.610615 46.085570 14 7.445249 4.296455 46.085570 14 1.704959 0.982295 46.085570 14 9.358682 7.610615 46.085570 14 5.531819 0.982295 46.085570 14 11.272111 4.296455 46.085570 14 3.618389 4.296455 46.085570 14 13.185537 7.610615 46.085570 6 16.819110 9.786385 20.874683 6 5.611352 9.551419 22.359500 6 10.249949 0.127030 23.286385 6 16.225770 9.776960 24.772431 6 11.723899 0.521601 25.356111 6 0.361172 0.322186 26.864698 1 7.862296 8.959603 0.200376 1 15.515433 8.959631 0.200379 1 5.948258 5.644385 0.200431 1 9.775511 5.645683 0.200388 1 7.861688 2.331534 0.200390 1 13.602043 5.645695 0.200377 1 4.035349 2.331443 0.200407 1 11.689709 2.332051 0.200415 1 11.688121 8.960311 0.200418 1 5.899206 3.414530 13.351585 1 4.038907 0.168343 13.351489 1 2.160135 3.402239 13.352842 1 7.987555 3.684415 14.449102 1 12.365929 5.075085 14.445889 1 8.970010 8.170894 14.448144 1 6.618156 0.767472 14.715717 1 4.092394 5.348380 14.716918 1 1.388718 0.871594 14.720431 1 10.668842 6.723583 14.966658 1 8.385652 5.876565 14.965033 1 10.264989 4.326316 14.969840 1 10.849706 1.980026 17.885270 1 6.020518 6.482253 17.859631 1 8.429428 1.876427 17.831172 1 13.652788 6.360488 17.818905 1 7.174219 8.611906 17.847106 1 12.363134 8.415943 17.859062 1 10.898479 0.911233 20.674136 1 6.198169 9.462248 20.270668 1 5.766610 8.472449 22.532653 1 0.827968 0.105547 22.594576 1 15.028773 9.621304 22.986279 1 10.138283 1.216316 23.140659 1 9.596626 0.156623 25.341153 1 16.306761 8.685693 24.922852 1 11.685261 1.602347 25.137632 1 1.157081 0.138386 24.873404 1 10.976568 0.761932 27.383721 1 6.147720 9.194945 27.118148 1 10.045863 1.326415 29.948046 1 3.554407 3.592322 29.980293 1 6.366886 7.966102 29.898856 1 8.787480 8.068125 29.953042 1 11.191681 3.460572 29.931745 1 4.854503 1.542870 29.931646 1 8.832698 4.064662 32.820505 1 6.953944 5.614462 32.818962 1 6.551526 3.215846 32.829666 1 15.831499 9.070840 33.069081 1 13.126546 4.594963 33.076754 1 10.603206 9.175946 33.071726 1 8.249960 1.770098 33.339741 1 4.856233 4.866983 33.349764 1 9.231650 6.255614 33.341006 1 15.058583 6.537905 34.437295 1 13.179357 9.771460 34.436793 1 11.317814 6.525954 34.437376 1 5.532214 0.981616 47.588719 1 5.530663 7.610051 47.588725 1 13.185388 7.610435 47.588744 1 3.618519 4.296035 47.588754 1 9.358502 7.610432 47.588770 1 7.444806 4.295975 47.588745 1 11.272264 4.297045 47.588727 1 1.704827 0.982012 47.588778 1 9.358406 0.982025 47.588767 _______________________________________________________________________________ 3. Fig. S3a, d= 27.171, H-terminated tipped surfaces E=-1253.4089 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 55.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 270 NGXF= 112 NGYF= 112 NGZF= 540 16 15.237641 9.223392 20.312578 16 1.657087 2.035958 18.149393 14 7.862094 8.960060 1.703564 14 7.862094 6.750620 2.484714 14 5.948657 5.645900 1.703564 14 9.775519 5.645900 1.703564 14 7.862094 6.750620 4.828184 14 4.035223 6.750620 2.484714 14 5.948661 3.436460 2.484714 14 9.775516 3.436460 2.484714 14 11.688950 6.750620 2.484714 14 9.775524 7.855340 5.609334 14 7.862091 4.541180 5.609334 14 5.948657 7.855340 5.609334 14 4.035223 6.750620 4.828184 14 4.035231 2.331740 1.703564 14 7.862086 2.331740 1.703564 14 5.948661 3.436460 4.828184 14 11.688950 2.331740 1.703564 14 9.775516 3.436460 4.828184 14 13.602380 5.645900 1.703564 14 11.688950 8.960060 1.703564 14 11.688950 6.750620 4.828184 14 9.716331 7.815742 7.940009 14 7.828294 4.503172 7.949029 14 5.926828 7.822448 7.949953 14 4.035231 4.541180 5.609334 14 4.035231 0.122301 2.484714 14 2.121801 3.436460 2.484714 14 7.862086 0.122301 2.484714 14 5.948661 1.227020 5.609334 14 9.775516 1.227020 5.609334 14 11.688950 4.541180 5.609334 14 13.602380 7.855340 5.609334 14 9.726415 5.611123 8.738714 14 7.822125 8.941662 8.744547 14 11.631043 8.900557 8.690077 14 7.820843 2.292417 8.729101 14 5.933509 5.617158 8.757055 14 2.121801 3.436460 4.828184 14 4.025006 4.513490 7.953755 14 4.035231 0.122301 4.828184 14 7.862086 0.122301 4.828184 14 5.912984 1.184146 7.948301 14 9.746542 1.199398 7.955511 14 11.654490 4.517259 7.958923 14 13.573775 7.818627 7.948930 14 9.692169 5.597636 11.086335 14 7.798236 8.923687 11.094517 14 11.589588 8.865285 11.013695 14 7.807159 2.259890 11.069074 14 5.922113 5.596400 11.111110 14 2.121801 1.227020 5.609334 14 4.004144 2.298984 8.721511 14 11.647623 2.311328 8.758807 14 13.582730 5.604465 8.722284 14 15.492379 8.921369 8.717089 14 11.628992 6.665199 11.823748 14 9.695953 3.393844 11.881247 14 7.807849 6.729917 11.928484 14 5.895437 3.371578 11.849021 14 7.773416 -0.000251 11.717922 14 3.993198 6.692864 11.855667 14 0.208364 0.122301 4.828184 14 2.081460 1.209254 7.956885 14 3.989268 2.281785 11.057715 14 11.626412 2.301033 11.114340 14 13.563961 5.588660 11.059070 14 15.482823 8.892352 11.051790 14 11.801210 6.362859 14.136008 14 9.294065 3.261926 14.188933 14 7.844400 7.054129 14.276081 14 7.642315 -0.116557 14.013978 14 3.979294 6.680202 14.199968 14 0.208364 0.122301 2.484714 14 3.986415 0.077883 11.837148 14 2.086894 3.382307 11.850513 14 13.503635 7.688992 14.976479 14 9.466521 1.041731 14.821687 14 5.796500 7.852404 15.074132 14 13.462828 7.456106 17.328606 14 8.627844 0.824197 16.967314 14 5.715855 8.076598 17.426352 14 15.107752 8.901249 18.174235 14 15.515810 8.960060 1.703564 14 0.138390 0.085951 11.876000 14 0.010623 0.078913 14.219215 14 11.425572 0.011488 24.124326 14 17.069309 9.870767 26.481227 14 9.382856 3.000533 24.214951 14 11.468521 2.268883 23.533481 14 9.403354 3.220794 26.542848 14 13.334436 3.305730 24.414865 14 12.206134 3.074649 21.485659 14 11.324123 4.315189 27.324087 14 9.407991 1.005065 27.301058 14 7.508587 4.363673 27.298232 14 13.295576 3.213702 26.705335 14 11.332365 6.520025 26.534671 14 11.295054 4.316917 29.662008 14 9.389718 0.994237 29.648539 14 7.509711 6.558502 26.434363 14 5.598122 3.248438 26.561711 14 7.484859 4.335114 29.646932 14 9.411265 7.632544 27.294336 14 13.230552 7.639944 27.311761 14 11.297299 2.102834 30.436030 14 9.391259 5.427144 30.442355 14 13.206953 5.425560 30.441466 14 7.478799 2.115479 30.427578 14 7.839898 6.724460 24.083742 14 5.593101 7.651216 27.249055 14 5.433356 3.511113 24.245646 14 5.585223 1.023992 27.301643 14 3.710683 4.352879 27.400939 14 5.579477 5.439096 30.447198 14 9.416169 9.850762 26.534120 14 9.394606 7.630950 29.644074 14 15.142200 6.535151 26.543655 14 13.230308 9.846188 26.528864 14 13.214750 7.634263 29.653194 14 11.272220 2.087139 32.779830 14 9.358788 5.401299 32.779830 14 13.185650 5.401299 32.779830 14 5.568125 1.011787 29.647074 14 7.445355 2.087139 32.779830 14 7.582064 8.907158 23.273451 14 5.571781 7.634241 29.614645 14 3.694931 2.215707 23.443876 14 3.666364 4.335757 29.717585 14 5.531929 5.401299 32.779830 14 3.715349 0.015758 24.195035 14 7.476345 8.719329 30.440778 14 11.300937 8.742471 30.433150 14 15.134311 8.726778 30.430049 14 13.185660 3.191859 33.560980 14 9.358785 3.191859 33.560980 14 11.272220 6.506019 33.560980 14 7.445363 6.506019 33.560980 14 15.099080 6.506019 33.560980 14 3.649187 2.105120 30.438161 14 5.531930 3.191859 33.560980 14 7.527485 9.119928 20.907669 14 3.908888 2.085331 21.098583 14 7.445363 8.715459 32.779830 14 11.272220 8.715459 32.779830 14 15.099080 8.715459 32.779830 14 13.185660 3.191859 35.904450 14 9.358785 3.191859 35.904450 14 11.272220 6.506019 35.904450 14 7.445363 6.506019 35.904450 14 15.099080 6.506019 35.904450 14 1.735150 0.984678 29.676945 14 3.618500 2.087139 32.779830 14 5.531930 3.191859 35.904450 14 1.829397 1.458566 20.218529 14 9.358793 9.820178 33.560980 14 13.185650 9.820178 33.560980 14 17.012520 9.820178 33.560980 14 11.272220 4.296579 36.685600 14 9.358785 0.982419 36.685600 14 7.445360 4.296579 36.685600 14 9.358793 7.610739 36.685600 14 13.185650 7.610739 36.685600 14 5.531929 7.610739 36.685600 14 1.758621 0.979408 27.344092 14 5.531930 0.982419 36.685600 14 3.618500 4.296579 36.685600 14 9.358793 9.820178 35.904450 14 13.185650 9.820178 35.904450 14 17.012520 9.820178 35.904450 14 1.705070 0.982419 36.685600 6 11.307848 2.239941 18.002553 6 10.729868 3.616962 18.393219 6 9.425201 3.658296 19.255129 6 9.219872 2.541777 20.311400 6 7.937415 1.704860 20.210836 6 8.042972 0.301457 20.813567 1 7.860826 8.960400 0.200375 1 5.943031 5.641692 0.200318 1 9.776732 5.643564 0.200358 1 4.031137 2.330189 0.200437 1 7.860542 2.329534 0.200395 1 11.689109 2.331102 0.200465 1 13.599519 5.643988 0.200436 1 11.686595 8.959275 0.200456 1 5.851714 3.351788 13.348981 1 12.190800 4.933705 14.347448 1 10.528350 6.610558 14.871901 1 7.876418 3.674895 14.422338 1 10.176436 4.102660 15.049964 1 8.838956 8.141241 14.540728 1 8.268446 5.837296 15.026362 1 6.400298 0.591116 14.465758 1 4.019223 5.256847 14.679882 1 4.030578 0.099993 13.337663 1 2.138791 3.365940 13.350243 1 13.680030 5.999800 17.618097 1 12.110479 7.845350 17.845940 1 8.757319 2.147419 17.601407 1 7.147337 0.600852 16.817234 1 5.959283 6.744958 18.070603 1 6.827128 9.003247 17.811378 1 15.513695 8.958995 0.200401 1 1.139479 0.876686 14.807505 1 15.922410 9.329506 23.556657 1 8.951291 4.224587 23.482347 1 8.449100 1.881281 23.868719 1 13.337466 4.751307 24.018647 1 11.195204 3.985650 20.903730 1 13.347068 4.005316 21.795475 1 11.355652 6.510431 25.032973 1 7.026105 5.755576 23.295589 1 9.285871 6.409235 23.855465 1 6.710370 3.236883 23.526099 1 5.042160 4.930958 23.986644 1 15.098874 6.510037 25.043585 1 13.215145 9.824409 25.026097 1 10.689019 9.261835 23.691910 1 6.393664 8.289790 20.401951 1 8.791853 8.525154 20.355482 1 4.364289 3.402199 20.547900 1 4.986752 1.070256 20.852876 1 11.274492 4.297456 38.188790 1 9.358825 0.982434 38.188779 1 7.445569 4.293428 38.188879 1 9.364030 7.614644 38.188974 1 13.187722 7.614742 38.188800 1 5.530442 7.613104 38.188816 1 5.534515 0.983949 38.188717 1 3.620258 4.296898 38.188818 1 12.865110 9.669793 20.626466 1 1.706329 0.984308 38.188787 1 10.854882 1.420941 18.577035 1 11.517812 4.171015 18.919231 1 10.542301 4.188141 17.469975 1 8.549526 3.686764 18.589317 1 9.421307 4.638733 19.758213 1 10.070309 1.840238 20.282049 1 9.250944 2.983681 21.318179 1 7.601844 1.621337 19.167970 1 7.113622 2.216983 20.736373 1 8.179699 0.353896 21.906178 1 11.124947 2.018567 16.940102 _______________________________________________________________________________ 4. Fig. S3a, d= 29.171, H-terminated tipped surfaces E=-1253.9764 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 55.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 270 NGXF= 112 NGYF= 112 NGZF= 540 16 15.360561 8.637439 20.296039 16 1.868178 1.619352 20.106325 14 7.862094 8.960060 1.703564 14 7.862094 6.750620 2.484714 14 5.948657 5.645900 1.703564 14 9.775519 5.645900 1.703564 14 7.862094 6.750620 4.828184 14 4.035223 6.750620 2.484714 14 5.948661 3.436460 2.484714 14 9.775516 3.436460 2.484714 14 11.688950 6.750620 2.484714 14 9.775524 7.855340 5.609334 14 7.862091 4.541180 5.609334 14 5.948657 7.855340 5.609334 14 4.035223 6.750620 4.828184 14 4.035231 2.331740 1.703564 14 7.862086 2.331740 1.703564 14 5.948661 3.436460 4.828184 14 11.688950 2.331740 1.703564 14 9.775516 3.436460 4.828184 14 13.602380 5.645900 1.703564 14 11.688950 8.960060 1.703564 14 11.688950 6.750620 4.828184 14 9.745315 7.829022 7.946028 14 7.846398 4.514404 7.948051 14 5.938745 7.837336 7.952797 14 4.035231 4.541180 5.609334 14 4.035231 0.122301 2.484714 14 2.121801 3.436460 2.484714 14 7.862086 0.122301 2.484714 14 5.948661 1.227020 5.609334 14 9.775516 1.227020 5.609334 14 11.688950 4.541180 5.609334 14 13.602380 7.855340 5.609334 14 9.750992 5.619571 8.731731 14 7.844484 8.950795 8.735293 14 11.657969 8.920097 8.718151 14 7.840202 2.304616 8.732834 14 5.948956 5.629598 8.745753 14 2.121801 3.436460 4.828184 14 4.037754 4.525390 7.950766 14 4.035231 0.122301 4.828184 14 7.862086 0.122301 4.828184 14 5.933212 1.194765 7.949885 14 9.763292 1.211761 7.955908 14 11.675857 4.526896 7.953653 14 13.589229 7.833629 7.951832 14 9.729326 5.606859 11.076182 14 7.832716 8.940249 11.079580 14 11.639481 8.894244 11.052680 14 7.836627 2.285868 11.074936 14 5.946272 5.618602 11.094185 14 2.121801 1.227020 5.609334 14 4.024238 2.311255 8.715639 14 11.668304 2.322756 8.752577 14 13.599615 5.619242 8.724503 14 15.504595 8.939550 8.728393 14 11.655850 6.683050 11.831084 14 9.730099 3.407894 11.887155 14 7.845023 6.739932 11.893011 14 5.921729 3.398493 11.842947 14 7.810677 0.049349 11.792988 14 4.025455 6.716053 11.848457 14 0.208364 0.122301 4.828184 14 2.100822 1.218496 7.954206 14 4.019827 2.299852 11.049640 14 11.655905 2.316855 11.105790 14 13.591326 5.608578 11.063000 14 15.498731 8.923661 11.068915 14 11.863607 6.387200 14.137729 14 9.358356 3.285254 14.204258 14 7.924549 7.052226 14.226845 14 7.747392 -0.046011 14.109583 14 4.054356 6.708376 14.188747 14 0.208364 0.122301 2.484714 14 4.016198 0.098474 11.835468 14 2.117006 3.397953 11.843541 14 13.573922 7.718405 14.943647 14 9.604145 1.086826 14.910445 14 5.896283 7.869019 15.031279 14 13.542950 7.521417 17.273001 14 9.077484 0.977158 17.173141 14 5.878014 8.013044 17.379940 14 15.283785 8.811417 18.144343 14 15.515810 8.960060 1.703564 14 0.175707 0.102074 11.864701 14 0.107839 0.107212 14.206698 14 17.118750 9.844562 26.174719 14 17.041922 9.842826 28.518560 14 9.326914 2.921209 26.217221 14 11.391615 2.135292 25.525175 14 9.371424 3.206235 28.537674 14 13.246881 3.252234 26.329322 14 11.745422 2.759950 23.318708 14 11.293388 4.304038 29.315275 14 9.381076 0.993979 29.310444 14 7.476996 4.337782 29.308897 14 13.249657 3.212747 28.636924 14 11.309146 6.514980 28.545133 14 11.277017 4.306314 31.657291 14 9.372796 0.984925 31.653294 14 7.485523 6.534394 28.470433 14 5.566835 3.231119 28.548745 14 7.464498 4.319601 31.654366 14 9.387596 7.625893 29.301522 14 13.207197 7.627936 29.330677 14 11.284678 2.093389 32.434021 14 9.373219 5.418305 32.440808 14 13.190671 5.411178 32.441155 14 7.463653 2.103303 32.432367 14 7.826405 6.651098 26.131414 14 5.569182 7.627940 29.277620 14 5.377438 3.490284 26.231182 14 5.558760 1.010099 29.299490 14 3.670695 4.333079 29.371082 14 5.556449 5.421879 32.447041 14 9.389804 9.839780 28.523702 14 9.377690 7.623826 31.647811 14 15.116371 6.528253 28.551296 14 13.206903 9.828532 28.539629 14 13.200512 7.622743 31.668312 14 11.272240 2.087099 34.779860 14 9.358805 5.401259 34.779860 14 13.185670 5.401259 34.779860 14 5.552460 1.000369 31.647218 14 7.445372 2.087099 34.779860 14 7.544220 8.821437 25.316324 14 5.553755 7.618865 31.632312 14 3.640846 2.186758 25.427655 14 3.642788 4.320779 31.695863 14 5.531946 5.401259 34.779860 14 9.416917 9.925479 26.179531 14 7.460423 8.719072 32.436333 14 11.285289 8.732165 32.435252 14 15.119929 8.718864 32.434496 14 13.185670 3.191819 35.561010 14 9.358802 3.191819 35.561010 14 11.272240 6.505979 35.561010 14 7.445380 6.505979 35.561010 14 15.099100 6.505979 35.561010 14 3.636587 2.098108 32.437903 14 5.531947 3.191819 35.561010 14 7.299358 8.985529 22.968551 14 3.746174 2.107938 23.086201 14 7.445380 8.715419 34.779860 14 11.272240 8.715419 34.779860 14 15.099100 8.715419 34.779860 14 13.185670 3.191819 37.904480 14 9.358802 3.191819 37.904480 14 11.272240 6.505979 37.904480 14 7.445380 6.505979 37.904480 14 15.099100 6.505979 37.904480 14 1.723678 0.985619 31.663661 14 3.618517 2.087099 34.779860 14 5.531947 3.191819 37.904480 14 1.726812 1.283925 22.228306 14 9.358810 9.820138 35.561010 14 13.185670 9.820138 35.561010 14 17.012530 9.820138 35.561010 14 11.272240 4.296539 38.685630 14 9.358802 0.982379 38.685630 14 7.445377 4.296539 38.685630 14 9.358810 7.610699 38.685630 14 13.185670 7.610699 38.685630 14 5.531946 7.610699 38.685630 14 1.735540 0.983154 29.325204 14 5.531947 0.982379 38.685630 14 3.618517 4.296539 38.685630 14 9.358810 9.820138 37.904480 14 13.185670 9.820138 37.904480 14 17.012530 9.820138 37.904480 14 1.705087 0.982379 38.685630 6 13.761682 9.373667 20.841398 6 11.602953 1.805701 19.563811 6 10.914793 3.108672 20.008687 6 9.414583 3.026289 20.393407 6 8.961073 1.792925 21.215017 6 7.893551 0.919454 20.538718 1 7.861388 8.959124 0.200411 1 5.945696 5.642175 0.200404 1 9.775598 5.644544 0.200407 1 4.032996 2.329762 0.200432 1 7.861500 2.330090 0.200418 1 11.689705 2.331275 0.200459 1 13.600418 5.644663 0.200439 1 11.686712 8.959549 0.200472 1 5.874513 3.385131 13.343214 1 12.277589 4.966200 14.354696 1 10.614176 6.632990 14.911735 1 7.923738 3.644654 14.429848 1 10.206145 4.188854 15.033891 1 8.925784 8.136586 14.475858 1 8.345061 5.837177 14.981093 1 6.523084 0.653486 14.624063 1 4.086985 5.287754 14.677250 1 4.035742 0.133553 13.336052 1 2.169923 3.374681 13.343320 1 13.691462 6.069507 17.615606 1 12.232039 8.001765 17.821250 1 9.663343 2.157387 17.858899 1 7.586764 1.164203 17.199055 1 6.150393 6.671467 17.988712 1 6.963235 8.955223 17.807635 1 13.743830 9.180321 21.926197 1 12.941065 8.799837 20.388822 1 15.514596 8.958774 0.200410 1 1.278047 0.870890 14.757859 1 15.886148 9.181486 25.627844 1 8.926758 4.130742 25.444220 1 8.358491 1.819613 25.916020 1 13.203258 4.671162 25.843338 1 12.469102 4.075344 23.373627 1 11.345194 6.518827 27.044217 1 7.012899 5.675814 25.351618 1 9.272759 6.329746 25.916991 1 6.643429 3.230917 25.488185 1 4.965798 4.906963 25.983263 1 15.074932 6.519621 27.050947 1 13.200193 9.792165 27.038091 1 10.653674 9.236316 25.675561 1 5.977690 8.376154 22.613255 1 8.369814 8.194986 22.277190 1 4.009428 3.472465 22.527628 1 4.910256 1.227130 22.730227 1 11.272846 4.296997 40.188839 1 9.358384 0.982375 40.188844 1 7.445405 4.294335 40.188889 1 9.361212 7.612411 40.188970 1 13.186382 7.612678 40.188867 1 5.529949 7.611211 40.188866 1 5.533817 0.982269 40.188796 1 3.618999 4.296116 40.188872 1 10.415860 3.047395 22.730815 1 1.705155 0.983080 40.188868 1 11.688589 1.743443 18.470603 1 11.057036 0.911074 19.890708 1 11.475122 3.507450 20.866791 1 11.034513 3.868157 19.218899 1 8.804050 3.079787 19.480119 1 9.181873 3.948716 20.948339 1 9.831105 1.155679 21.438226 1 8.579098 2.112004 22.196383 1 7.926241 1.055777 19.446455 1 6.882420 1.246611 20.837871 _______________________________________________________________________________ 5. Fig. S3a, d= 32.171, H-terminated tipped surfaces E=-1254.5781 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 55.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 270 NGXF= 112 NGYF= 112 NGZF= 540 16 15.535333 8.589932 20.311880 16 2.084326 1.231553 23.088702 14 4.035197 2.331790 1.703564 14 13.602345 5.645950 1.703564 14 5.948623 5.645950 1.703564 14 11.688915 8.960110 1.703564 14 7.862052 2.331790 1.703564 14 15.515775 8.960110 1.703564 14 9.775485 5.645950 1.703564 14 11.688916 2.331790 1.703564 14 7.862060 8.960110 1.703564 14 9.775482 3.436510 2.484714 14 4.035189 6.750670 2.484714 14 4.035197 0.122351 2.484714 14 0.208330 0.122351 2.484714 14 7.862052 0.122351 2.484714 14 2.121767 3.436510 2.484714 14 11.688915 6.750670 2.484714 14 7.862060 6.750670 2.484714 14 5.948627 3.436510 2.484714 14 7.862060 6.750670 4.828184 14 9.775482 3.436510 4.828184 14 0.208330 0.122351 4.828184 14 2.121767 3.436510 4.828184 14 7.862052 0.122351 4.828184 14 4.035197 0.122351 4.828184 14 5.948627 3.436510 4.828184 14 11.688915 6.750670 4.828184 14 4.035189 6.750670 4.828184 14 9.775482 1.227070 5.609334 14 13.602345 7.855390 5.609334 14 4.035197 4.541230 5.609334 14 2.121767 1.227070 5.609334 14 5.948627 1.227070 5.609334 14 9.775490 7.855390 5.609334 14 7.862057 4.541230 5.609334 14 5.948623 7.855390 5.609334 14 11.688916 4.541230 5.609334 14 5.943928 1.213660 7.954369 14 4.046710 4.540198 7.953844 14 7.861142 4.534515 7.952956 14 9.769252 7.851362 7.955345 14 2.111847 1.233374 7.955088 14 11.687398 4.541342 7.954385 14 13.601160 7.850105 7.956716 14 9.771881 1.225690 7.957461 14 5.949433 7.854167 7.956941 14 4.033368 2.328263 8.724693 14 7.852882 2.324476 8.735946 14 13.609545 5.636617 8.731224 14 9.770501 5.640579 8.739079 14 7.859499 8.967237 8.736178 14 15.514522 8.957614 8.740168 14 11.683221 8.946218 8.746642 14 11.678575 2.337452 8.751738 14 5.959023 5.646446 8.748752 14 4.033487 2.326679 11.062694 14 7.851326 2.321868 11.079454 14 13.607927 5.635710 11.072761 14 9.764372 5.634186 11.086027 14 7.855573 8.965634 11.080269 14 15.511433 8.957626 11.086906 14 11.680892 8.937623 11.095289 14 5.959654 5.651670 11.098863 14 11.672409 2.338736 11.103760 14 5.936245 3.433289 11.849602 14 4.034388 0.125708 11.850170 14 2.127063 3.424828 11.850969 14 7.850779 0.109919 11.862476 14 4.038504 6.747110 11.860049 14 11.685479 6.720764 11.860767 14 0.198641 0.126862 11.871216 14 9.750335 3.431866 11.889609 14 7.871775 6.762695 11.881958 14 0.155375 0.153207 14.215027 14 7.956436 7.083109 14.208395 14 4.073946 6.757712 14.200681 14 7.835610 0.068239 14.203962 14 9.424950 3.348256 14.217661 14 11.909192 6.475553 14.178655 14 17.061581 9.789682 29.169066 14 9.264334 2.859726 29.181485 14 13.147602 3.182327 29.187718 14 9.378361 9.870796 29.181474 14 7.794079 6.592181 29.172030 14 5.310560 3.463825 29.210635 14 13.624799 7.814330 14.978280 14 9.711386 1.187252 15.027985 14 5.935014 7.903182 15.013020 14 13.579032 7.766061 17.313061 14 9.688208 1.167146 17.380350 14 5.921262 7.890699 17.359416 14 15.441294 8.889398 18.181641 14 1.765547 1.074085 25.207951 14 11.295505 2.104051 26.020771 14 7.517472 8.800050 26.005048 14 3.622392 2.201234 26.075050 14 11.284222 2.041031 28.371219 14 7.502001 8.750359 28.356529 14 3.596245 2.125289 28.408584 14 9.347981 3.180720 31.507714 14 7.469188 6.511303 31.499963 14 17.020318 9.818542 31.514077 14 5.534679 3.221263 31.528541 14 13.181236 3.195166 31.528277 14 9.368067 9.831723 31.524051 14 15.093297 6.517680 31.537952 14 13.185736 9.816692 31.539176 14 11.283849 6.509526 31.539700 14 5.547335 7.606103 32.283753 14 11.260774 4.291033 32.290389 14 5.538210 1.004109 32.292405 14 1.708457 0.984565 32.301437 14 9.364110 0.977555 32.308944 14 7.455066 4.308973 32.303317 14 3.612041 4.306486 32.315904 14 9.368837 7.620552 32.309761 14 13.186861 7.615635 32.326317 14 11.261841 4.296100 34.640515 14 5.541872 7.606066 34.636516 14 5.536612 0.995571 34.641489 14 1.706170 0.984698 34.648436 14 9.360770 0.975604 34.653323 14 7.449681 4.301566 34.650141 14 3.611276 4.305834 34.657600 14 9.367788 7.617600 34.653202 14 13.187544 7.614087 34.664375 14 11.271426 2.088227 35.432126 14 7.448896 8.716742 35.431611 14 3.619617 2.092251 35.432127 14 5.533156 5.401734 35.434426 14 15.108802 8.709399 35.434201 14 7.450354 2.090837 35.433870 14 9.359262 5.407400 35.436317 14 13.174245 5.402245 35.435471 14 11.276722 8.728476 35.434694 14 5.531940 5.401254 37.779931 14 11.272233 2.087094 37.779931 14 9.358799 5.401254 37.779931 14 7.445366 2.087094 37.779931 14 11.272229 8.715414 37.779931 14 15.099089 8.715414 37.779931 14 13.185659 5.401254 37.779931 14 3.618511 2.087094 37.779931 14 7.445374 8.715414 37.779931 14 13.185667 3.191814 38.561081 14 5.531941 3.191814 38.561081 14 11.272229 6.505974 38.561081 14 13.185659 9.820133 38.561081 14 9.358804 9.820133 38.561081 14 15.099089 6.505974 38.561081 14 17.012526 9.820133 38.561081 14 7.445374 6.505974 38.561081 14 9.358796 3.191814 38.561081 14 11.272229 6.505974 40.904551 14 9.358796 3.191814 40.904551 14 5.531941 3.191814 40.904551 14 15.099089 6.505974 40.904551 14 9.358804 9.820133 40.904551 14 17.012526 9.820133 40.904551 14 13.185659 9.820133 40.904551 14 13.185667 3.191814 40.904551 14 7.445374 6.505974 40.904551 14 9.358796 0.982374 41.685701 14 5.531940 7.610694 41.685701 14 7.445371 4.296534 41.685701 14 1.705081 0.982374 41.685701 14 9.358804 7.610694 41.685701 14 5.531941 0.982374 41.685701 14 11.272233 4.296534 41.685701 14 3.618511 4.296534 41.685701 14 13.185659 7.610694 41.685701 6 13.836478 8.991989 20.899222 6 7.772651 0.529150 21.096232 6 8.744667 1.269346 22.030491 6 9.863791 2.014833 21.288859 6 11.131652 2.246145 22.117025 6 11.915206 0.953486 22.338055 1 7.862413 8.959841 0.200424 1 15.515511 8.959732 0.200422 1 5.948274 5.644695 0.200467 1 9.775666 5.645934 0.200432 1 7.861971 2.331408 0.200424 1 13.602110 5.645918 0.200430 1 4.035046 2.331242 0.200450 1 11.689977 2.332207 0.200458 1 11.688169 8.960481 0.200466 1 5.901222 3.416571 13.350564 1 4.041490 0.163746 13.351308 1 2.161316 3.404319 13.351993 1 7.986272 3.681069 14.459755 1 12.352325 5.068363 14.428054 1 8.956525 8.168294 14.457242 1 6.602678 0.762200 14.709048 1 4.080159 5.343771 14.707643 1 1.373926 0.867690 14.726833 1 10.655686 6.719798 14.946826 1 8.375563 5.872105 14.970181 1 10.266199 4.312242 14.981815 1 10.884516 1.912671 17.891420 1 6.023950 6.480394 17.854356 1 8.463761 1.899123 17.842940 1 13.581751 6.345609 17.791392 1 7.115717 8.647751 17.858224 1 12.310393 8.408304 17.791320 1 13.778159 8.463888 21.863883 1 13.114313 8.513329 20.221953 1 7.731128 1.036884 20.117819 1 6.747223 0.569316 21.503232 1 9.178265 0.538962 22.734795 1 8.191089 1.987989 22.655219 1 10.144369 1.445974 20.388076 1 9.476332 2.982961 20.930509 1 10.882454 2.704640 23.089678 1 11.787093 2.964949 21.599479 1 11.362649 0.225525 22.948109 1 0.639338 0.462978 21.375151 1 10.082480 1.386458 25.505040 1 3.591605 3.631836 25.631497 1 6.325846 8.050116 25.486634 1 8.748697 8.098081 25.516895 1 11.209836 3.529664 25.565274 1 4.883448 1.578083 25.556157 1 8.844605 4.069964 28.419113 1 6.956225 5.622370 28.411292 1 6.565346 3.220143 28.444069 1 15.839447 9.078237 28.661936 1 13.141601 4.596582 28.680652 1 10.610666 9.174035 28.678695 1 8.265538 1.773246 28.932373 1 4.866978 4.870905 28.961055 1 9.233557 6.262445 28.932276 1 15.058943 6.537823 30.036926 1 13.179693 9.778343 30.038187 1 11.319942 6.525894 30.038725 1 5.532795 0.981953 43.188901 1 5.531018 7.610166 43.188913 1 13.185932 7.611068 43.188920 1 3.618867 4.296417 43.188939 1 9.359005 7.610923 43.188945 1 7.445281 4.296369 43.188934 1 11.272656 4.297581 43.188900 1 1.705474 0.982614 43.188948 1 9.358594 0.982515 43.188945 _______________________________________________________________________________ 6. Fig. S3a, d= 34.771, H-terminated tipped surfaces E=-1254.5134 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 55.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 270 NGXF= 112 NGYF= 112 NGZF= 540 16 15.408086 8.954782 20.335441 16 1.682675 0.644692 25.685436 14 4.035208 2.331763 1.703564 14 13.602356 5.645923 1.703564 14 5.948634 5.645923 1.703564 14 11.688926 8.960083 1.703564 14 7.862063 2.331763 1.703564 14 15.515786 8.960083 1.703564 14 9.775496 5.645923 1.703564 14 11.688927 2.331763 1.703564 14 7.862071 8.960083 1.703564 14 9.775493 3.436483 2.484714 14 4.035200 6.750643 2.484714 14 4.035208 0.122324 2.484714 14 0.208341 0.122324 2.484714 14 7.862063 0.122324 2.484714 14 2.121778 3.436483 2.484714 14 11.688926 6.750643 2.484714 14 7.862071 6.750643 2.484714 14 5.948638 3.436483 2.484714 14 7.862071 6.750643 4.828184 14 9.775493 3.436483 4.828184 14 0.208341 0.122324 4.828184 14 2.121778 3.436483 4.828184 14 7.862063 0.122324 4.828184 14 4.035208 0.122324 4.828184 14 5.948638 3.436483 4.828184 14 11.688926 6.750643 4.828184 14 4.035200 6.750643 4.828184 14 9.775493 1.227043 5.609334 14 13.602356 7.855363 5.609334 14 4.035208 4.541203 5.609334 14 2.121778 1.227043 5.609334 14 5.948638 1.227043 5.609334 14 9.775501 7.855363 5.609334 14 7.862068 4.541203 5.609334 14 5.948634 7.855363 5.609334 14 11.688927 4.541203 5.609334 14 5.944169 1.215107 7.954806 14 4.044806 4.542474 7.955829 14 7.862448 4.537274 7.955904 14 9.771452 7.854171 7.953670 14 2.113114 1.233640 7.954409 14 11.689779 4.543523 7.954866 14 13.600610 7.850883 7.957489 14 9.771906 1.227033 7.957410 14 5.949510 7.854611 7.957118 14 4.033279 2.329918 8.724872 14 7.852781 2.325509 8.735496 14 13.609121 5.639815 8.738806 14 9.774977 5.645772 8.738758 14 7.860989 8.967674 8.734395 14 15.514276 8.958184 8.740223 14 11.683841 8.947264 8.749995 14 11.679909 2.339122 8.748135 14 5.958574 5.647727 8.751908 14 4.034070 2.330152 11.062747 14 7.850172 2.324331 11.078436 14 13.609440 5.640291 11.083119 14 9.773899 5.647416 11.085428 14 7.858364 8.968833 11.077605 14 15.512426 8.957962 11.087199 14 11.681309 8.938958 11.099792 14 5.962206 5.655674 11.103602 14 11.673282 2.344762 11.098070 14 5.936603 3.436304 11.850876 14 4.034899 0.129820 11.850627 14 2.126578 3.426552 11.851644 14 7.851742 0.110912 11.861996 14 4.041404 6.750590 11.871481 14 11.692271 6.727681 11.884342 14 0.200746 0.131935 11.861204 14 9.750708 3.443593 11.872046 14 7.876990 6.767547 11.882479 14 0.166292 0.160113 14.203600 14 7.968354 7.092581 14.207548 14 4.085369 6.769900 14.216438 14 7.839906 0.070221 14.203850 14 9.426162 3.366886 14.193268 14 11.926920 6.485262 14.208337 14 17.055154 9.781455 31.783189 14 9.249150 2.850863 31.782483 14 13.134098 3.178116 31.774920 14 9.377878 9.878745 31.782145 14 7.796076 6.574954 31.798071 14 5.292660 3.458596 31.788859 14 13.643207 7.827296 15.018120 14 9.719625 1.206733 14.989264 14 5.951650 7.916491 15.017486 14 13.621673 7.817236 17.366001 14 9.658828 1.246760 17.329036 14 5.940878 7.969115 17.364915 14 15.473629 9.003201 18.181680 14 1.689973 0.951612 27.816958 14 11.220805 1.981743 28.627733 14 7.516867 8.708997 28.657904 14 3.547197 2.146859 28.623122 14 11.268465 2.029045 30.974847 14 7.502765 8.733725 30.996742 14 3.575169 2.123431 30.972121 14 9.341748 3.177738 34.107042 14 7.467698 6.500180 34.118654 14 17.017025 9.815226 34.125117 14 5.526688 3.212997 34.113069 14 13.173707 3.195001 34.119631 14 9.365607 9.831171 34.124942 14 15.093065 6.515769 34.137882 14 13.183315 9.812213 34.138210 14 11.282092 6.510415 34.137904 14 5.545161 7.602366 34.889437 14 11.254422 4.291887 34.887626 14 5.535957 1.000680 34.891987 14 1.705955 0.985854 34.899183 14 9.359535 0.975541 34.908884 14 7.445263 4.295999 34.907174 14 3.608387 4.301681 34.908594 14 9.368059 7.619423 34.912339 14 13.186624 7.612536 34.928634 14 11.262907 4.294856 37.239182 14 5.540236 7.602116 37.239775 14 5.536544 0.994476 37.242156 14 1.705612 0.983361 37.246076 14 9.361010 0.973705 37.252614 14 7.448437 4.294601 37.253534 14 3.611681 4.301544 37.253262 14 9.367444 7.616951 37.255578 14 13.187117 7.611937 37.266474 14 11.271905 2.087090 38.031523 14 7.447473 8.715741 38.031361 14 3.618350 2.089701 38.032219 14 5.532652 5.397302 38.034467 14 15.108187 8.708723 38.034925 14 7.451409 2.085693 38.036080 14 9.359130 5.405145 38.035215 14 13.176797 5.399417 38.035268 14 11.276097 8.726942 38.036284 14 5.531952 5.401276 40.380542 14 11.272245 2.087116 40.380542 14 9.358811 5.401276 40.380542 14 7.445378 2.087116 40.380542 14 11.272241 8.715436 40.380542 14 15.099101 8.715436 40.380542 14 13.185671 5.401276 40.380542 14 3.618523 2.087116 40.380542 14 7.445386 8.715436 40.380542 14 13.185679 3.191836 41.161692 14 5.531953 3.191836 41.161692 14 11.272241 6.505996 41.161692 14 13.185671 9.820155 41.161692 14 9.358816 9.820155 41.161692 14 15.099101 6.505996 41.161692 14 17.012538 9.820155 41.161692 14 7.445386 6.505996 41.161692 14 9.358808 3.191836 41.161692 14 11.272241 6.505996 43.505162 14 9.358808 3.191836 43.505162 14 5.531953 3.191836 43.505162 14 15.099101 6.505996 43.505162 14 9.358816 9.820155 43.505162 14 17.012538 9.820155 43.505162 14 13.185671 9.820155 43.505162 14 13.185679 3.191836 43.505162 14 7.445386 6.505996 43.505162 14 9.358808 0.982396 44.286312 14 5.531952 7.610716 44.286312 14 7.445383 4.296556 44.286312 14 1.705093 0.982396 44.286312 14 9.358816 7.610716 44.286312 14 5.531953 0.982396 44.286312 14 11.272245 4.296556 44.286312 14 3.618523 4.296556 44.286312 14 13.185671 7.610716 44.286312 6 10.842613 0.363068 20.764113 6 10.135933 1.688930 21.041594 6 11.090907 2.859115 21.349710 6 11.402189 3.082630 22.835064 6 12.070250 1.893195 23.524673 6 12.446361 2.178969 24.975409 1 7.862114 8.959646 0.200409 1 15.515314 8.959641 0.200407 1 5.948014 5.644257 0.200453 1 9.775269 5.645506 0.200411 1 7.861472 2.331714 0.200435 1 13.601947 5.645344 0.200416 1 4.035176 2.331740 0.200437 1 11.689468 2.332114 0.200440 1 11.688143 8.960388 0.200438 1 5.899375 3.413451 13.351420 1 4.037732 0.168613 13.351617 1 2.156715 3.401596 13.352257 1 7.986709 3.695034 14.436587 1 12.368424 5.075717 14.448492 1 8.974547 8.173775 14.448342 1 6.613387 0.773953 14.711046 1 4.091190 5.355480 14.722689 1 1.382111 0.881255 14.712064 1 10.668937 6.717889 14.972844 1 8.386875 5.882648 14.970562 1 10.266114 4.326953 14.963873 1 10.827546 2.036752 17.840113 1 6.032927 6.573765 17.904788 1 8.407408 1.944608 17.771248 1 13.664825 6.396977 17.844870 1 7.152151 8.722553 17.831270 1 12.349213 8.435819 17.859773 1 11.572717 0.473117 19.947505 1 11.395581 -0.004699 21.638952 1 9.525553 1.937353 20.158994 1 9.418647 1.554708 21.869107 1 10.649118 3.786452 20.952543 1 12.034372 2.716849 20.793175 1 12.050023 3.970710 22.930535 1 10.464620 3.327032 23.365504 1 1.494102 1.596930 22.965888 1 11.394239 1.023176 23.512899 1 13.181501 2.994227 25.045696 1 11.557606 2.462517 25.559013 1 10.004527 1.231312 28.174159 1 3.498980 3.573797 28.161969 1 6.341269 7.931991 28.148831 1 8.767211 8.029770 28.185092 1 11.114825 3.383929 28.104572 1 4.811075 1.535733 28.098081 1 8.830709 4.058444 31.015426 1 6.956135 5.613575 31.029286 1 6.551901 3.220824 31.027636 1 15.836997 9.064292 31.274097 1 13.122266 4.592868 31.269878 1 10.607153 9.178305 31.277489 1 8.246208 1.766385 31.543588 1 4.856090 4.870289 31.552252 1 9.235730 6.246439 31.555161 1 15.058729 6.540252 32.637266 1 13.177382 9.771463 32.637540 1 11.316620 6.530191 32.637223 1 5.532173 0.981660 45.789525 1 5.531033 7.610033 45.789527 1 13.185589 7.610181 45.789527 1 3.618491 4.296502 45.789551 1 9.358531 7.610373 45.789528 1 7.445102 4.296465 45.789554 1 11.272418 4.297184 45.789509 1 1.705118 0.982235 45.789564 1 9.358451 0.982307 45.789559 _______________________________________________________________________________ 7. Fig. S3a, d= 35.371, H-terminated tipped surfaces E=-1254.5356 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 55.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 270 NGXF= 112 NGYF= 112 NGZF= 540 16 15.259204 8.850045 20.313725 16 1.977097 1.078153 26.278281 14 4.035329 2.331864 1.703564 14 13.602477 5.646024 1.703564 14 5.948755 5.646024 1.703564 14 11.689047 8.960184 1.703564 14 7.862184 2.331864 1.703564 14 15.515907 8.960184 1.703564 14 9.775617 5.646024 1.703564 14 11.689048 2.331864 1.703564 14 7.862192 8.960184 1.703564 14 9.775614 3.436584 2.484714 14 4.035321 6.750744 2.484714 14 4.035329 0.122425 2.484714 14 0.208462 0.122425 2.484714 14 7.862184 0.122425 2.484714 14 2.121899 3.436584 2.484714 14 11.689047 6.750744 2.484714 14 7.862192 6.750744 2.484714 14 5.948759 3.436584 2.484714 14 7.862192 6.750744 4.828184 14 9.775614 3.436584 4.828184 14 0.208462 0.122425 4.828184 14 2.121899 3.436584 4.828184 14 7.862184 0.122425 4.828184 14 4.035329 0.122425 4.828184 14 5.948759 3.436584 4.828184 14 11.689047 6.750744 4.828184 14 4.035321 6.750744 4.828184 14 9.775614 1.227144 5.609334 14 13.602477 7.855464 5.609334 14 4.035329 4.541304 5.609334 14 2.121899 1.227144 5.609334 14 5.948759 1.227144 5.609334 14 9.775622 7.855464 5.609334 14 7.862189 4.541304 5.609334 14 5.948755 7.855464 5.609334 14 11.689048 4.541304 5.609334 14 5.944030 1.214772 7.954850 14 4.045253 4.541284 7.954864 14 7.861868 4.535139 7.954693 14 9.770855 7.852664 7.954927 14 2.112605 1.232991 7.954949 14 11.688979 4.541870 7.954960 14 13.600889 7.850761 7.957657 14 9.772072 1.225824 7.957614 14 5.949567 7.853963 7.957276 14 4.033074 2.329094 8.725157 14 7.852924 2.324192 8.736295 14 13.609266 5.638233 8.735396 14 9.772970 5.642925 8.738330 14 7.860366 8.967316 8.735979 14 15.514801 8.957735 8.741562 14 11.683817 8.947146 8.749469 14 11.679351 2.337760 8.751116 14 5.958923 5.646404 8.750443 14 4.034171 2.328924 11.063255 14 7.850455 2.323112 11.079509 14 13.610381 5.638324 11.078602 14 9.769758 5.641982 11.084549 14 7.857301 8.968202 11.080045 14 15.513324 8.958047 11.088679 14 11.682487 8.938249 11.098676 14 5.961885 5.654028 11.101583 14 11.672424 2.341515 11.102710 14 5.936800 3.435045 11.850797 14 4.035439 0.128018 11.851037 14 2.126677 3.425938 11.851493 14 7.852719 0.110676 11.863984 14 4.041315 6.748819 11.867086 14 11.690285 6.724173 11.872636 14 0.200424 0.129006 11.870920 14 9.749854 3.439643 11.879686 14 7.875276 6.765607 11.882165 14 0.163575 0.157552 14.215828 14 7.964859 7.088732 14.207879 14 4.082917 6.763633 14.210217 14 7.842838 0.069806 14.206197 14 9.425514 3.361198 14.204057 14 11.920660 6.482866 14.194503 14 17.055678 9.788471 32.377766 14 9.252971 2.855872 32.381615 14 13.138223 3.181429 32.384267 14 9.374365 9.867944 32.383540 14 7.791898 6.579963 32.386445 14 5.298002 3.456728 32.400568 14 13.638312 7.820796 15.001023 14 9.718087 1.202905 15.011951 14 5.946601 7.908845 15.019300 14 13.609362 7.780895 17.341937 14 9.648570 1.208326 17.356948 14 5.933583 7.917748 17.368612 14 15.460281 8.949497 18.175082 14 1.747232 1.009012 28.415232 14 11.267405 2.019207 29.227378 14 7.561226 8.749683 29.231923 14 3.595110 2.178702 29.254193 14 11.274121 2.038233 31.575838 14 7.496546 8.737537 31.577649 14 3.580141 2.119007 31.594586 14 9.341091 3.178730 34.706705 14 7.464632 6.500500 34.710661 14 17.017914 9.815969 34.722179 14 5.526586 3.211499 34.721734 14 13.175042 3.194615 34.726429 14 9.364734 9.826414 34.726151 14 15.091905 6.515329 34.737730 14 13.183530 9.811616 34.736672 14 11.280077 6.508033 34.737511 14 5.543869 7.603015 35.487762 14 11.253833 4.290588 35.489742 14 5.535523 0.996917 35.492912 14 1.706619 0.983879 35.500251 14 9.360112 0.975884 35.507098 14 7.444601 4.297521 35.506627 14 3.608484 4.302761 35.512666 14 9.365130 7.615288 35.511394 14 13.184419 7.611647 35.525960 14 11.260500 4.294487 37.840571 14 5.539018 7.603662 37.838891 14 5.535822 0.993528 37.842178 14 1.704742 0.982237 37.846411 14 9.359969 0.974950 37.851440 14 7.444920 4.297073 37.852565 14 3.609226 4.301438 37.855734 14 9.366192 7.615384 37.854227 14 13.186533 7.612571 37.864357 14 11.271246 2.086565 38.631530 14 7.447282 8.714998 38.631404 14 3.617101 2.088826 38.631752 14 5.529291 5.398863 38.634338 14 15.106772 8.710152 38.633883 14 7.450092 2.087322 38.634542 14 9.356340 5.404527 38.635458 14 13.174162 5.400257 38.635263 14 11.275013 8.726061 38.634937 14 5.531840 5.401203 40.979829 14 11.272133 2.087043 40.979829 14 9.358699 5.401203 40.979829 14 7.445266 2.087043 40.979829 14 11.272129 8.715363 40.979829 14 15.098989 8.715363 40.979829 14 13.185559 5.401203 40.979829 14 3.618411 2.087043 40.979829 14 7.445274 8.715363 40.979829 14 13.185567 3.191763 41.760979 14 5.531841 3.191763 41.760979 14 11.272129 6.505923 41.760979 14 13.185559 9.820082 41.760979 14 9.358704 9.820082 41.760979 14 15.098989 6.505923 41.760979 14 17.012426 9.820082 41.760979 14 7.445274 6.505923 41.760979 14 9.358696 3.191763 41.760979 14 11.272129 6.505923 44.104449 14 9.358696 3.191763 44.104449 14 5.531841 3.191763 44.104449 14 15.098989 6.505923 44.104449 14 9.358704 9.820082 44.104449 14 17.012426 9.820082 44.104449 14 13.185559 9.820082 44.104449 14 13.185567 3.191763 44.104449 14 7.445274 6.505923 44.104449 14 9.358696 0.982323 44.885599 14 5.531840 7.610643 44.885599 14 7.445271 4.296483 44.885599 14 1.704981 0.982323 44.885599 14 9.358704 7.610643 44.885599 14 5.531841 0.982323 44.885599 14 11.272133 4.296483 44.885599 14 3.618411 4.296483 44.885599 14 13.185559 7.610643 44.885599 6 16.638043 9.919911 20.899494 6 10.917891 0.006790 22.427295 6 9.704913 0.702750 23.048248 6 9.628431 0.646769 24.578880 6 10.821620 1.286166 25.314763 6 0.440720 0.283473 25.658785 1 7.862384 8.959815 0.200381 1 15.515486 8.959778 0.200376 1 5.948238 5.644658 0.200420 1 9.775599 5.645872 0.200383 1 7.861772 2.331709 0.200397 1 13.601984 5.645716 0.200387 1 4.035143 2.331598 0.200407 1 11.689755 2.332224 0.200406 1 11.688233 8.960426 0.200413 1 5.899823 3.414400 13.351449 1 4.039647 0.166819 13.351978 1 2.159423 3.403483 13.352264 1 7.985568 3.690084 14.445699 1 12.360411 5.073154 14.437615 1 8.968296 8.172221 14.450797 1 6.612492 0.767550 14.711719 1 4.088297 5.349344 14.716270 1 1.382815 0.873480 14.722733 1 10.664292 6.722483 14.959647 1 8.384236 5.879089 14.969982 1 10.264299 4.325451 14.970098 1 10.808574 1.997283 17.889062 1 6.016660 6.510792 17.878809 1 8.389754 1.885106 17.809142 1 13.651307 6.355309 17.804467 1 7.149333 8.653714 17.850709 1 12.340701 8.399688 17.844658 1 10.756116 0.990312 20.492511 1 6.101033 9.516828 20.505528 1 5.255441 8.915264 22.805960 1 0.364795 0.524093 22.727151 1 8.786113 0.256356 22.633056 1 9.703181 1.759766 22.726398 1 8.702303 1.154829 24.889612 1 15.255107 9.539439 24.903897 1 10.481381 1.759036 26.249420 1 11.247506 2.099782 24.703758 1 5.828488 9.492331 26.399922 1 6.499117 9.656995 24.774174 1 10.066409 1.244455 28.769044 1 3.544622 3.608356 28.806781 1 6.402165 7.962142 28.694136 1 8.821812 8.078490 28.777215 1 11.138813 3.416043 28.698974 1 4.864017 1.571470 28.736670 1 8.832624 4.063603 31.616905 1 6.953394 5.613582 31.623058 1 6.554903 3.215654 31.637064 1 15.833292 9.077764 31.871376 1 13.136713 4.595623 31.878082 1 10.605189 9.171618 31.877344 1 8.253467 1.769326 32.137185 1 4.858659 4.866492 32.156986 1 9.231919 6.251422 32.145480 1 15.059555 6.537627 33.237069 1 13.176469 9.773901 33.235854 1 11.317507 6.524628 33.237007 1 5.532211 0.981744 46.388769 1 5.530707 7.610196 46.388774 1 13.185692 7.610561 46.388771 1 3.618508 4.296438 46.388788 1 9.358407 7.610544 46.388784 1 7.444939 4.296233 46.388800 1 11.272406 4.297002 46.388763 1 1.704947 0.982337 46.388800 1 9.358420 0.982073 46.388798 _______________________________________________________________________________ 8. Fig. S3a, d= 36.571, H-terminated tipped surfaces E=-1254.5699 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 55.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 270 NGXF= 112 NGYF= 112 NGZF= 540 16 15.115036 8.704980 20.306796 16 2.105843 1.237499 28.282470 14 4.035194 2.331730 1.703564 14 13.602342 5.645890 1.703564 14 5.948620 5.645890 1.703564 14 11.688912 8.960050 1.703564 14 7.862049 2.331730 1.703564 14 15.515772 8.960050 1.703564 14 9.775482 5.645890 1.703564 14 11.688913 2.331730 1.703564 14 7.862057 8.960050 1.703564 14 9.775479 3.436450 2.484714 14 4.035186 6.750610 2.484714 14 4.035194 0.122291 2.484714 14 0.208327 0.122291 2.484714 14 7.862049 0.122291 2.484714 14 2.121764 3.436450 2.484714 14 11.688912 6.750610 2.484714 14 7.862057 6.750610 2.484714 14 5.948624 3.436450 2.484714 14 7.862057 6.750610 4.828184 14 9.775479 3.436450 4.828184 14 0.208327 0.122291 4.828184 14 2.121764 3.436450 4.828184 14 7.862049 0.122291 4.828184 14 4.035194 0.122291 4.828184 14 5.948624 3.436450 4.828184 14 11.688912 6.750610 4.828184 14 4.035186 6.750610 4.828184 14 9.775479 1.227010 5.609334 14 13.602342 7.855330 5.609334 14 4.035194 4.541170 5.609334 14 2.121764 1.227010 5.609334 14 5.948624 1.227010 5.609334 14 9.775487 7.855330 5.609334 14 7.862054 4.541170 5.609334 14 5.948620 7.855330 5.609334 14 11.688913 4.541170 5.609334 14 5.945047 1.215327 7.955264 14 4.045207 4.542478 7.955474 14 7.862438 4.536243 7.954443 14 9.770029 7.852736 7.957039 14 2.113434 1.232552 7.955953 14 11.688594 4.541556 7.956696 14 13.600774 7.851210 7.958348 14 9.772069 1.226745 7.957700 14 5.949471 7.854426 7.957628 14 4.033894 2.329767 8.726299 14 7.853874 2.326072 8.736638 14 13.609097 5.638902 8.735705 14 9.772429 5.642328 8.741724 14 7.859678 8.967113 8.739058 14 15.514853 8.958278 8.742080 14 11.683673 8.947567 8.751021 14 11.679699 2.337217 8.753186 14 5.959315 5.647249 8.751304 14 4.033530 2.329201 11.064604 14 7.852965 2.324342 11.080517 14 13.610744 5.639065 11.079060 14 9.770768 5.639574 11.089586 14 7.857839 8.966707 11.084155 14 15.514861 8.958455 11.089685 14 11.683342 8.940832 11.101820 14 5.964603 5.651978 11.102168 14 11.673186 2.339285 11.106301 14 5.937750 3.433853 11.851966 14 4.035382 0.128746 11.853602 14 2.126445 3.426911 11.853234 14 7.855390 0.112868 11.865953 14 4.044037 6.748280 11.865768 14 11.690339 6.725180 11.871396 14 0.201280 0.127348 11.876780 14 9.752177 3.436676 11.889064 14 7.876129 6.763754 11.887507 14 0.163010 0.153297 14.224075 14 7.963390 7.086259 14.214537 14 4.083534 6.761357 14.208641 14 7.847487 0.071620 14.208864 14 9.426915 3.355062 14.216027 14 11.919004 6.481661 14.190905 14 17.057869 9.789182 34.365191 14 9.257489 2.856220 34.374729 14 13.137345 3.181122 34.380625 14 9.373392 9.870859 34.380402 14 7.793964 6.587417 34.373239 14 5.301875 3.460818 34.398361 14 13.637982 7.819603 14.991237 14 9.721657 1.197482 15.032898 14 5.944834 7.904156 15.029339 14 13.618043 7.769341 17.327896 14 9.668068 1.186339 17.384896 14 5.943114 7.895665 17.381735 14 15.467812 8.920204 18.194506 14 1.753067 1.022275 30.394760 14 11.277765 2.046814 31.207531 14 7.552812 8.756140 31.204370 14 3.602836 2.173139 31.261370 14 11.276045 2.038323 33.559927 14 7.499222 8.744997 33.556368 14 3.582897 2.122876 33.598029 14 9.344750 3.178725 36.701759 14 7.468702 6.505803 36.700202 14 17.019599 9.815131 36.712486 14 5.530540 3.217299 36.717870 14 13.176842 3.194199 36.723498 14 9.365489 9.829611 36.723313 14 15.094434 6.515568 36.736032 14 13.185497 9.813733 36.735664 14 11.283129 6.508626 36.737300 14 5.547693 7.603194 37.482965 14 11.256276 4.290501 37.487098 14 5.537537 1.001647 37.487446 14 1.706018 0.984024 37.499581 14 9.363040 0.975772 37.505111 14 7.450111 4.302905 37.499680 14 3.610135 4.303414 37.510206 14 9.367914 7.618137 37.508749 14 13.187349 7.613278 37.524662 14 11.261564 4.295230 39.837962 14 5.541180 7.605262 39.836080 14 5.537206 0.994912 39.838245 14 1.706026 0.984201 39.847186 14 9.361201 0.975366 39.850208 14 7.448450 4.300151 39.847542 14 3.611782 4.303577 39.853561 14 9.367005 7.616407 39.852628 14 13.186985 7.612712 39.862967 14 11.271408 2.088053 40.631638 14 7.448810 8.715734 40.631566 14 3.620105 2.091269 40.630918 14 5.532285 5.400923 40.632570 14 15.107445 8.709927 40.633313 14 7.450850 2.089743 40.632227 14 9.358441 5.406236 40.634823 14 13.175672 5.400001 40.633792 14 11.275832 8.727152 40.634002 14 5.531966 5.401309 42.979932 14 11.272259 2.087149 42.979932 14 9.358825 5.401309 42.979932 14 7.445392 2.087149 42.979932 14 11.272255 8.715469 42.979932 14 15.099115 8.715469 42.979932 14 13.185685 5.401309 42.979932 14 3.618537 2.087149 42.979932 14 7.445400 8.715469 42.979932 14 13.185693 3.191869 43.761082 14 5.531967 3.191869 43.761082 14 11.272255 6.506029 43.761082 14 13.185685 9.820188 43.761082 14 9.358830 9.820188 43.761082 14 15.099115 6.506029 43.761082 14 17.012552 9.820188 43.761082 14 7.445400 6.506029 43.761082 14 9.358822 3.191869 43.761082 14 11.272255 6.506029 46.104552 14 9.358822 3.191869 46.104552 14 5.531967 3.191869 46.104552 14 15.099115 6.506029 46.104552 14 9.358830 9.820188 46.104552 14 17.012552 9.820188 46.104552 14 13.185685 9.820188 46.104552 14 13.185693 3.191869 46.104552 14 7.445400 6.506029 46.104552 14 9.358822 0.982429 46.885702 14 5.531966 7.610749 46.885702 14 7.445397 4.296589 46.885702 14 1.705107 0.982429 46.885702 14 9.358830 7.610749 46.885702 14 5.531967 0.982429 46.885702 14 11.272259 4.296589 46.885702 14 3.618537 4.296589 46.885702 14 13.185685 7.610749 46.885702 6 16.500324 9.536216 21.181972 6 16.263645 9.377376 22.683687 6 0.127741 0.085661 23.543956 6 17.093138 9.856818 25.045310 6 0.957234 0.565103 25.905579 6 0.720555 0.406263 27.407294 1 7.862429 8.960008 0.200346 1 15.515533 8.959855 0.200331 1 5.948242 5.644788 0.200368 1 9.775750 5.646023 0.200349 1 7.861752 2.331745 0.200352 1 13.601904 5.645697 0.200362 1 4.035038 2.331466 0.200362 1 11.689918 2.332121 0.200369 1 11.688158 8.960334 0.200380 1 5.901733 3.415789 13.352954 1 4.039677 0.167733 13.354590 1 2.160956 3.405880 13.353951 1 7.986793 3.685135 14.454566 1 12.357660 5.071877 14.434591 1 8.966437 8.170102 14.457266 1 6.615090 0.767250 14.713948 1 4.084432 5.345977 14.713620 1 1.385703 0.866845 14.728079 1 10.663696 6.723486 14.957503 1 8.385213 5.875550 14.975366 1 10.264390 4.325131 14.977481 1 10.833179 1.971362 17.910681 1 6.032358 6.484430 17.878272 1 8.413227 1.867340 17.840539 1 13.653690 6.342020 17.783314 1 7.159694 8.630169 17.862554 1 12.353435 8.390674 17.837556 1 10.784368 0.655388 20.895200 1 5.970081 9.071383 20.880034 1 15.281582 9.810978 22.939245 1 16.197919 8.302689 22.924152 1 11.674373 1.161593 23.305672 1 6.851286 9.595675 23.289484 1 10.369593 0.346804 25.299781 1 5.546506 8.780886 25.283594 1 1.022960 1.639790 25.665114 1 1.939297 0.131501 25.650021 1 11.250798 0.871096 27.709232 1 6.436511 9.287091 27.694066 1 10.061185 1.312309 30.726712 1 3.567189 3.600460 30.805952 1 6.387700 7.971117 30.678584 1 8.807652 8.075139 30.748727 1 11.188521 3.458048 30.710994 1 4.867444 1.551805 30.751710 1 8.835666 4.066929 33.613900 1 6.956489 5.617348 33.611785 1 6.557183 3.218993 33.631764 1 15.835176 9.075634 33.861187 1 13.136447 4.596502 33.875646 1 10.605789 9.175228 33.875318 1 8.254442 1.772377 34.132001 1 4.863219 4.870602 34.154676 1 9.234086 6.257344 34.134700 1 15.059923 6.536599 35.235315 1 13.181202 9.774746 35.234676 1 11.319146 6.526690 35.236312 1 5.532721 0.982145 48.388886 1 5.530961 7.610358 48.388897 1 13.185841 7.611013 48.388904 1 3.618975 4.296782 48.388904 1 9.359127 7.610734 48.388914 1 7.445129 4.296456 48.388917 1 11.272637 4.297691 48.388898 1 1.705346 0.982624 48.388935 1 9.358450 0.982471 48.388920 _______________________________________________________________________________ 9. Fig. S3a, d= 37.371, H-terminated tipped surfaces E=-1252.2078 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 55.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 270 NGXF= 112 NGYF= 112 NGZF= 540 16 15.642855 9.009417 21.040751 16 1.573781 0.919556 30.348758 14 4.035194 2.331730 1.703564 14 13.602342 5.645890 1.703564 14 5.948620 5.645890 1.703564 14 11.688912 8.960050 1.703564 14 7.862049 2.331730 1.703564 14 15.515772 8.960050 1.703564 14 9.775482 5.645890 1.703564 14 11.688913 2.331730 1.703564 14 7.862057 8.960050 1.703564 14 9.775479 3.436450 2.484714 14 4.035186 6.750610 2.484714 14 4.035194 0.122291 2.484714 14 0.208327 0.122291 2.484714 14 7.862049 0.122291 2.484714 14 2.121764 3.436450 2.484714 14 11.688912 6.750610 2.484714 14 7.862057 6.750610 2.484714 14 5.948624 3.436450 2.484714 14 7.862057 6.750610 4.828184 14 9.775479 3.436450 4.828184 14 0.208327 0.122291 4.828184 14 2.121764 3.436450 4.828184 14 7.862049 0.122291 4.828184 14 4.035194 0.122291 4.828184 14 5.948624 3.436450 4.828184 14 11.688912 6.750610 4.828184 14 4.035186 6.750610 4.828184 14 9.775479 1.227010 5.609334 14 13.602342 7.855330 5.609334 14 4.035194 4.541170 5.609334 14 2.121764 1.227010 5.609334 14 5.948624 1.227010 5.609334 14 9.775487 7.855330 5.609334 14 7.862054 4.541170 5.609334 14 5.948620 7.855330 5.609334 14 11.688913 4.541170 5.609334 14 5.961696 1.220272 7.972944 14 4.056812 4.559478 7.972300 14 7.885993 4.550085 7.991872 14 9.790620 7.861819 7.984802 14 2.121720 1.238199 7.966342 14 11.706410 4.559427 7.983634 14 13.617806 7.863088 7.978163 14 9.784271 1.231507 7.974172 14 5.959459 7.863256 7.975423 14 4.046362 2.340679 8.731234 14 7.870978 2.329675 8.775143 14 13.628078 5.660343 8.792452 14 9.802054 5.660640 8.819903 14 7.871526 8.974277 8.766116 14 15.529623 8.967931 8.789064 14 11.709209 8.956895 8.805639 14 11.691661 2.347071 8.776387 14 5.972216 5.660215 8.792193 14 4.054504 2.343623 11.071276 14 7.884904 2.327352 11.136156 14 13.646919 5.673693 11.163833 14 9.823653 5.672828 11.207339 14 7.875606 8.981713 11.122708 14 15.540017 8.973621 11.159250 14 11.729920 8.957678 11.185330 14 5.983851 5.671510 11.162330 14 11.693848 2.351696 11.139595 14 5.958898 3.440469 11.880765 14 4.058094 0.148804 11.880815 14 2.152767 3.440686 11.881031 14 7.899927 0.130035 11.995792 14 4.082941 6.778785 11.994571 14 11.758392 6.763452 12.042925 14 0.227141 0.146321 11.947945 14 9.780807 3.442942 11.959521 14 7.893284 6.789024 11.962899 14 0.235996 0.205700 14.315232 14 8.006891 7.126039 14.303091 14 4.177010 6.834081 14.375418 14 7.953512 0.106057 14.380946 14 9.499222 3.367492 14.307728 14 12.057008 6.575195 14.419568 14 16.976896 9.734637 37.074565 14 9.211225 2.815513 37.084864 14 13.039396 3.104234 37.016912 14 9.263013 9.836246 37.013403 14 7.718899 6.573235 37.081879 14 5.162150 3.364005 36.971444 14 13.796880 7.903950 15.317161 14 9.827628 1.240732 15.221574 14 6.036491 7.989122 15.213130 14 13.982467 7.992203 17.756951 14 9.908073 1.316024 17.625553 14 6.166377 8.040887 17.614632 14 15.870848 9.161974 18.751784 14 1.342413 0.773357 32.638274 14 11.048709 1.899405 33.772727 14 7.304701 8.620950 33.768866 14 3.229852 1.944445 33.634043 14 11.180198 1.950678 36.171937 14 7.389093 8.701035 36.172823 14 3.420980 2.036111 36.074544 14 9.325496 3.152476 39.424395 14 7.437928 6.499505 39.430544 14 16.989715 9.793819 39.441988 14 5.459874 3.177657 39.348534 14 13.133274 3.161904 39.399268 14 9.318121 9.812545 39.396394 14 15.065974 6.499231 39.512907 14 13.160276 9.791906 39.512256 14 11.261132 6.500335 39.510508 14 5.524763 7.589678 40.251742 14 11.233710 4.269960 40.230049 14 5.488691 0.983571 40.205062 14 1.676777 0.966040 40.232317 14 9.343244 0.960732 40.267384 14 7.394596 4.268532 40.182624 14 3.570454 4.266126 40.227615 14 9.334716 7.614649 40.250108 14 13.163652 7.597433 40.321141 14 11.246264 4.282280 42.600004 14 5.529032 7.596617 42.614818 14 5.510349 0.984949 42.584647 14 1.689741 0.973666 42.601400 14 9.348287 0.969398 42.623689 14 7.417049 4.280924 42.570722 14 3.590804 4.281616 42.598303 14 9.349268 7.610795 42.612041 14 13.174476 7.602778 42.660348 14 11.260559 2.079314 43.415022 14 7.437501 8.710017 43.415325 14 3.601608 2.079028 43.411261 14 5.512634 5.383845 43.405393 14 15.098739 8.705320 43.423766 14 7.428719 2.079886 43.405473 14 9.331749 5.391981 43.398934 14 13.162577 5.383598 43.416948 14 11.257405 8.721361 43.417318 14 5.531966 5.401309 45.779932 14 11.272259 2.087149 45.779932 14 9.358825 5.401309 45.779932 14 7.445392 2.087149 45.779932 14 11.272255 8.715469 45.779932 14 15.099115 8.715469 45.779932 14 13.185685 5.401309 45.779932 14 3.618537 2.087149 45.779932 14 7.445400 8.715469 45.779932 14 13.185693 3.191869 46.561082 14 5.531967 3.191869 46.561082 14 11.272255 6.506029 46.561082 14 13.185685 9.820188 46.561082 14 9.358830 9.820188 46.561082 14 15.099115 6.506029 46.561082 14 17.012552 9.820188 46.561082 14 7.445400 6.506029 46.561082 14 9.358822 3.191869 46.561082 14 11.272255 6.506029 48.904552 14 9.358822 3.191869 48.904552 14 5.531967 3.191869 48.904552 14 15.099115 6.506029 48.904552 14 9.358830 9.820188 48.904552 14 17.012552 9.820188 48.904552 14 13.185685 9.820188 48.904552 14 13.185693 3.191869 48.904552 14 7.445400 6.506029 48.904552 14 9.358822 0.982429 49.685702 14 5.531966 7.610749 49.685702 14 7.445397 4.296589 49.685702 14 1.705107 0.982429 49.685702 14 9.358830 7.610749 49.685702 14 5.531967 0.982429 49.685702 14 11.272259 4.296589 49.685702 14 3.618537 4.296589 49.685702 14 13.185685 7.610749 49.685702 6 16.894176 9.761703 22.323445 6 16.461307 9.489540 23.814781 6 0.206012 0.126161 24.939076 6 17.011172 9.808991 26.447552 6 0.755272 0.445076 27.572719 6 0.322323 0.170097 29.063276 1 7.863351 8.958669 0.200009 1 15.515981 8.960071 0.199920 1 5.950548 5.643238 0.200076 1 9.775609 5.645645 0.200036 1 7.862411 2.333938 0.200068 1 13.602261 5.645670 0.199996 1 4.037604 2.332926 0.200108 1 11.690206 2.333865 0.200030 1 11.687689 8.960748 0.199997 1 5.900852 3.406718 13.381512 1 4.040697 0.219700 13.381331 1 2.189450 3.391495 13.382117 1 8.056429 3.693191 14.547243 1 12.480042 5.153506 14.633031 1 9.056427 8.174894 14.498260 1 6.715465 0.802846 14.870717 1 4.207545 5.413762 14.865591 1 1.471338 0.938055 14.756674 1 10.769879 6.784972 15.144038 1 8.438832 5.897379 15.029394 1 10.329374 4.399702 14.991803 1 11.035562 2.241959 17.974322 1 6.230181 6.618443 18.085466 1 8.639827 1.978475 18.076460 1 13.989234 6.562413 18.209108 1 7.491699 8.669641 17.930903 1 12.702972 8.602182 18.246074 1 11.203012 0.896727 22.122732 1 6.391226 9.310198 22.113313 1 15.453473 9.909442 23.966545 1 4.889328 8.400233 23.957107 1 11.780834 1.214926 24.787409 1 6.954374 9.649468 24.779516 1 10.262822 0.285899 26.606739 1 5.435706 8.720139 26.598853 1 12.326083 1.534536 27.431818 1 1.763706 0.026472 27.420145 1 10.825117 0.621577 29.274197 1 6.013487 9.034288 29.262102 1 9.719941 1.277165 33.457488 1 3.221817 3.373967 33.181401 1 6.173170 7.696856 33.427446 1 8.568912 7.953899 33.314088 1 10.990158 3.322818 33.304118 1 4.509002 1.334682 33.145156 1 8.775875 4.043652 36.360359 1 6.888328 5.540101 36.398963 1 6.448082 3.150506 36.246421 1 15.743329 8.997744 36.635201 1 13.007975 4.524504 36.526737 1 10.499498 9.135835 36.523499 1 8.160416 1.766875 36.895502 1 4.740647 4.786136 36.756625 1 9.161627 6.248284 36.842494 1 15.028945 6.549560 38.011673 1 13.178035 9.720671 38.011952 1 11.322425 6.532241 38.009789 1 5.533013 0.981216 51.189320 1 5.530336 7.608481 51.189298 1 13.183208 7.609102 51.189231 1 3.618386 4.296283 51.189324 1 9.358059 7.608123 51.189277 1 7.445092 4.296223 51.189284 1 11.270076 4.298495 51.189270 1 1.704400 0.981679 51.189410 1 9.357513 0.983127 51.189302 _______________________________________________________________________________ 10. Fig. 4, d= 37.371, unterminated tipped surfaces E=-1106.0260 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 55.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 270 NGXF= 112 NGYF= 112 NGZF= 540 16 15.150581 8.926771 20.161173 16 2.070298 1.015708 28.428093 14 4.035194 2.331730 1.703564 14 13.602342 5.645890 1.703564 14 5.948620 5.645890 1.703564 14 11.688912 8.960050 1.703564 14 7.862049 2.331730 1.703564 14 15.515772 8.960050 1.703564 14 9.775482 5.645890 1.703564 14 11.688913 2.331730 1.703564 14 7.862057 8.960050 1.703564 14 9.775479 3.436450 2.484714 14 4.035186 6.750610 2.484714 14 4.035194 0.122291 2.484714 14 0.208327 0.122291 2.484714 14 7.862049 0.122291 2.484714 14 2.121764 3.436450 2.484714 14 11.688912 6.750610 2.484714 14 7.862057 6.750610 2.484714 14 5.948624 3.436450 2.484714 14 7.862057 6.750610 4.828184 14 9.775479 3.436450 4.828184 14 0.208327 0.122291 4.828184 14 2.121764 3.436450 4.828184 14 7.862049 0.122291 4.828184 14 4.035194 0.122291 4.828184 14 5.948624 3.436450 4.828184 14 11.688912 6.750610 4.828184 14 4.035186 6.750610 4.828184 14 9.775479 1.227010 5.609334 14 13.602342 7.855330 5.609334 14 4.035194 4.541170 5.609334 14 2.121764 1.227010 5.609334 14 5.948624 1.227010 5.609334 14 9.775487 7.855330 5.609334 14 7.862054 4.541170 5.609334 14 5.948620 7.855330 5.609334 14 11.688913 4.541170 5.609334 14 5.958405 1.226874 7.990362 14 4.035465 4.546180 7.992243 14 7.850173 4.521308 7.949494 14 9.764096 7.880252 7.962818 14 2.106875 1.220161 7.993708 14 11.704441 4.528532 7.955771 14 13.592643 7.843450 7.946503 14 9.769737 1.251054 7.938994 14 5.948346 7.847492 7.945042 14 4.031048 2.318997 8.782468 14 7.871358 2.326918 8.785491 14 13.594909 5.650752 8.779395 14 9.771907 5.647247 8.632330 14 7.842088 8.949635 8.789918 14 15.509888 8.976531 8.639531 14 11.693693 8.956655 8.770381 14 11.676246 2.326989 8.780491 14 5.959845 5.649356 8.761089 14 4.027942 2.416868 11.198242 14 7.869540 2.339470 11.147726 14 13.580396 5.653250 11.150260 14 9.765135 5.645789 10.924803 14 7.798972 8.905764 11.178715 14 15.502020 8.985843 10.946543 14 11.717051 8.917306 11.158612 14 6.000281 5.651939 11.123703 14 11.671455 2.351790 11.151735 14 5.984339 3.463159 11.906365 14 4.015140 0.136264 11.520271 14 2.083195 3.463954 11.927399 14 7.905145 0.114088 11.895949 14 4.059771 6.799120 11.760039 14 11.601977 6.686889 11.913048 14 0.135589 0.118005 11.901743 14 9.764127 3.517270 11.874658 14 7.946868 6.681604 11.952849 14 -0.336846 -0.162946 14.189266 14 8.429561 6.339472 14.255535 14 4.062233 7.503550 13.998824 14 8.479377 -0.193407 14.178829 14 9.705940 4.079433 14.159135 14 10.927965 6.271608 14.165730 14 0.336846 0.162946 34.400000 14 8.791318 3.603007 34.333731 14 1.678060 2.438929 34.590442 14 3.001209 0.193407 34.410437 14 7.514939 5.863046 34.430131 14 6.292914 3.670871 34.423536 14 13.308817 7.652548 14.959224 14 9.845891 1.567587 15.228552 14 6.123477 7.697481 15.236474 14 14.917293 7.789927 16.647968 14 8.897149 1.178824 17.365442 14 5.512859 7.280551 17.556254 14 15.868944 9.353440 18.154697 14 1.351935 0.589039 30.434569 14 11.708020 2.661928 31.033012 14 8.323731 8.763655 31.223824 14 2.303586 2.152553 31.941298 14 11.097402 2.244998 33.352792 14 7.374988 8.374892 33.360714 14 3.912062 2.289931 33.630042 14 9.274011 3.260875 36.636417 14 7.456752 6.425209 36.714608 14 11.344997 -0.118005 36.687523 14 5.618902 3.255590 36.676218 14 13.161108 3.143359 36.829227 14 9.315734 9.828391 36.693317 14 15.137684 6.478525 36.661867 14 13.205739 9.806215 37.068995 14 11.236540 6.479320 36.682901 14 5.549424 7.590689 37.437531 14 11.220598 4.290540 37.465563 14 5.503828 1.025173 37.430654 14 1.718859 0.956636 37.642723 14 9.421907 1.036715 37.410551 14 7.455744 4.296690 37.664463 14 3.640483 4.289229 37.439006 14 9.351339 7.603009 37.441540 14 13.192937 7.525611 37.391024 14 11.261034 4.293123 39.828177 14 5.544633 7.615490 39.808775 14 5.527186 0.985824 39.818885 14 1.710991 0.965948 39.949735 14 9.378791 0.992844 39.799348 14 7.448972 4.295232 39.956936 14 3.625970 4.291727 39.809871 14 9.349521 7.615561 39.803775 14 13.189831 7.623482 39.806798 14 11.272533 2.094987 40.644224 14 7.451142 8.691425 40.650272 14 3.628236 2.099029 40.642763 14 5.516438 5.413947 40.633495 14 15.114004 8.722318 40.595558 14 7.456783 2.062227 40.626448 14 9.370706 5.421171 40.639772 14 13.185414 5.396299 40.597023 14 11.262474 8.715605 40.598904 14 5.531966 5.401309 42.979932 14 11.272259 2.087149 42.979932 14 9.358825 5.401309 42.979932 14 7.445392 2.087149 42.979932 14 11.272255 8.715469 42.979932 14 15.099115 8.715469 42.979932 14 13.185685 5.401309 42.979932 14 3.618537 2.087149 42.979932 14 7.445400 8.715469 42.979932 14 13.185693 3.191869 43.761082 14 5.531967 3.191869 43.761082 14 11.272255 6.506029 43.761082 14 13.185685 9.820188 43.761082 14 9.358830 9.820188 43.761082 14 15.099115 6.506029 43.761082 14 17.012552 9.820188 43.761082 14 7.445400 6.506029 43.761082 14 9.358822 3.191869 43.761082 14 11.272255 6.506029 46.104552 14 9.358822 3.191869 46.104552 14 5.531967 3.191869 46.104552 14 15.099115 6.506029 46.104552 14 9.358830 9.820188 46.104552 14 17.012552 9.820188 46.104552 14 13.185685 9.820188 46.104552 14 13.185693 3.191869 46.104552 14 7.445400 6.506029 46.104552 14 9.358822 0.982429 46.885702 14 5.531966 7.610749 46.885702 14 7.445397 4.296589 46.885702 14 1.705107 0.982429 46.885702 14 9.358830 7.610749 46.885702 14 5.531967 0.982429 46.885702 14 11.272259 4.296589 46.885702 14 3.618537 4.296589 46.885702 14 13.185685 7.610749 46.885702 6 16.555327 9.608700 21.147667 6 16.300581 9.419796 22.646200 6 0.153334 0.098570 23.550351 6 17.067545 9.843909 25.038915 6 0.920298 0.522683 25.943066 6 0.665552 0.333779 27.441599 1 7.864461 8.961112 0.200463 1 15.515179 8.957889 0.200434 1 5.947645 5.645591 0.200492 1 9.775542 5.647720 0.200118 1 7.859319 2.331772 0.200401 1 13.601479 5.645085 0.200558 1 4.035351 2.332008 0.200222 1 11.691042 2.331685 0.200359 1 11.687672 8.959029 0.200474 1 10.904042 0.739780 20.895947 1 5.996306 9.099450 20.830944 1 15.325560 9.852211 22.898671 1 16.231515 8.342433 22.859304 1 11.717466 1.182838 23.339605 1 6.883467 9.611643 23.321156 1 10.337412 0.330836 25.268109 1 5.503413 8.759641 25.249661 1 0.989364 1.600046 25.729962 1 1.895319 0.090268 25.690595 1 11.224573 0.843029 27.758322 1 6.316837 9.202699 27.693319 1 5.533207 0.983450 48.388792 1 5.529837 7.610794 48.388907 1 13.185528 7.610471 48.389044 1 3.619400 4.297394 48.388708 1 9.361560 7.610707 48.388865 1 7.445337 4.294759 48.389148 1 11.273234 4.296888 48.388774 1 1.705700 0.984590 48.388832 1 9.356418 0.981367 48.388803 _______________________________________________________________________________ 11. Fig. S4, d= 27.171, unterminated tipped surfaces E=-1097.4956 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 15.781884 9.108215 20.124262 16 1.606978 2.199476 18.563575 14 7.862094 8.960060 1.703564 14 7.862094 6.750620 2.484714 14 5.948657 5.645900 1.703564 14 9.775519 5.645900 1.703564 14 7.862094 6.750620 4.828184 14 4.035223 6.750620 2.484714 14 5.948661 3.436460 2.484714 14 9.775516 3.436460 2.484714 14 11.688950 6.750620 2.484714 14 9.775524 7.855340 5.609334 14 7.862091 4.541180 5.609334 14 5.948657 7.855340 5.609334 14 4.035223 6.750620 4.828184 14 4.035231 2.331740 1.703564 14 7.862086 2.331740 1.703564 14 5.948661 3.436460 4.828184 14 11.688950 2.331740 1.703564 14 9.775516 3.436460 4.828184 14 13.602380 5.645900 1.703564 14 11.688950 8.960060 1.703564 14 11.688950 6.750620 4.828184 14 9.789342 7.881501 7.962151 14 7.858289 4.521036 7.966024 14 5.981569 7.862203 7.958036 14 4.035231 4.541180 5.609334 14 4.035231 0.122301 2.484714 14 2.121801 3.436460 2.484714 14 7.862086 0.122301 2.484714 14 5.948661 1.227020 5.609334 14 9.775516 1.227020 5.609334 14 11.688950 4.541180 5.609334 14 13.602380 7.855340 5.609334 14 9.778591 5.641448 8.650804 14 7.879768 8.962999 8.818532 14 11.699739 8.967899 8.814420 14 7.871936 2.313708 8.799205 14 5.950173 5.663969 8.777318 14 2.121801 3.436460 4.828184 14 4.034162 4.551942 7.994955 14 4.035231 0.122301 4.828184 14 7.862086 0.122301 4.828184 14 5.959805 1.227300 7.991685 14 9.787942 1.226504 7.954351 14 11.710332 4.517864 7.975923 14 13.590162 7.863362 7.953649 14 9.771791 5.619556 10.960298 14 7.970482 8.961227 11.203293 14 11.594961 8.950873 11.187776 14 7.931496 2.277873 11.196292 14 5.964232 5.668543 11.161647 14 2.121801 1.227020 5.609334 14 4.049036 2.343626 8.823030 14 11.682271 2.308334 8.802112 14 13.600419 5.667102 8.780110 14 15.533581 8.949455 8.669079 14 11.604476 6.703999 11.910653 14 9.766696 3.520158 11.972057 14 7.945506 6.703159 11.915410 14 5.925864 3.379896 11.502859 14 7.882816 0.009080 11.847452 14 4.034747 6.777504 11.917364 14 0.208364 0.122301 4.828184 14 2.127669 1.229958 8.003630 14 4.017508 2.124238 11.237413 14 11.627627 2.296471 11.195577 14 13.582627 5.667244 11.162205 14 15.550650 8.934030 10.986987 14 11.066000 6.356828 14.196483 14 9.759641 4.172759 14.253179 14 8.504978 6.386942 14.201055 14 8.549028 -0.362046 14.078084 14 4.117138 7.302034 14.241100 14 0.208364 0.122301 2.484714 14 4.057062 0.038433 12.335707 14 2.126892 3.400066 11.646752 14 13.391221 7.501348 15.202523 14 9.784812 1.490641 15.122077 14 6.336588 7.545468 15.267199 14 13.348824 8.089095 17.578530 14 8.111502 0.343942 16.428915 14 6.354112 8.944136 17.257363 14 15.617167 8.580436 17.871087 14 15.515810 8.960060 1.703564 14 0.213830 0.046148 11.921979 14 -0.312395 -0.293231 14.237153 14 0.259731 0.299096 24.208443 14 16.948809 9.892205 26.495356 14 8.610723 3.612055 24.195119 14 10.832243 2.378550 23.402323 14 9.220414 3.221017 26.469662 14 1.805822 2.375869 24.304033 14 12.633997 3.159970 22.095322 14 11.202501 4.233622 27.229773 14 9.196084 0.960859 27.197621 14 7.406457 4.304733 27.452407 14 13.164898 3.145989 26.523131 14 11.232008 6.524374 26.864971 14 11.258086 4.264675 29.612700 14 9.322419 0.969608 29.576036 14 7.366183 6.389683 26.399606 14 5.581370 3.189371 26.530597 14 7.419860 4.292509 29.757214 14 9.226778 7.611961 27.197815 14 13.126655 7.809230 27.156501 14 11.225894 2.058711 30.432746 14 9.362466 5.405088 30.424014 14 13.166762 5.391931 30.405262 14 7.406813 2.045468 30.421952 14 7.264135 5.823843 24.064576 14 5.548363 7.645867 27.227121 14 6.062922 3.488862 24.236138 14 5.552179 0.915228 27.164408 14 3.618270 4.240775 27.276193 14 5.484436 5.410279 30.435351 14 9.259860 9.843185 26.414040 14 9.333647 7.608932 29.589282 14 15.037756 6.523988 26.929701 14 13.135676 9.896941 26.023547 14 13.173339 7.591525 29.583356 14 11.272220 2.087139 32.779830 14 9.358788 5.401299 32.779830 14 13.185650 5.401299 32.779830 14 5.500276 0.948358 29.553296 14 7.445355 2.087139 32.779830 14 7.140108 8.473248 23.006977 14 5.514332 7.623289 29.621458 14 4.086098 2.173501 23.313978 14 3.596931 4.265949 29.640726 14 5.531929 5.401299 32.779830 14 3.000522 0.122957 24.064009 14 7.437539 8.704000 30.435367 14 11.258359 8.701703 30.397371 14 15.072600 8.716158 30.407042 14 13.185660 3.191859 33.560980 14 9.358785 3.191859 33.560980 14 11.272220 6.506019 33.560980 14 7.445363 6.506019 33.560980 14 15.099080 6.506019 33.560980 14 3.629235 2.057507 30.435294 14 5.531930 3.191859 33.560980 14 6.654851 9.044520 20.558280 14 3.421684 2.818086 21.112903 14 7.445363 8.715459 32.779830 14 11.272220 8.715459 32.779830 14 15.099080 8.715459 32.779830 14 13.185660 3.191859 35.904450 14 9.358785 3.191859 35.904450 14 11.272220 6.506019 35.904450 14 7.445363 6.506019 35.904450 14 15.099080 6.506019 35.904450 14 1.686543 0.976799 29.713261 14 3.618500 2.087139 32.779830 14 5.531930 3.191859 35.904450 14 1.669858 1.327436 20.539658 14 9.358793 9.820178 33.560980 14 13.185650 9.820178 33.560980 14 17.012520 9.820178 33.560980 14 11.272220 4.296579 36.685600 14 9.358785 0.982419 36.685600 14 7.445360 4.296579 36.685600 14 9.358793 7.610739 36.685600 14 13.185650 7.610739 36.685600 14 5.531929 7.610739 36.685600 14 1.655838 0.963792 27.387185 14 5.531930 0.982419 36.685600 14 3.618500 4.296579 36.685600 14 9.358793 9.820178 35.904450 14 13.185650 9.820178 35.904450 14 17.012520 9.820178 35.904450 14 1.705070 0.982419 36.685600 6 11.333847 2.471833 18.159599 6 10.767929 3.779013 18.718711 6 9.281982 3.634983 19.081933 6 9.105478 2.614555 20.227671 6 8.201256 1.422288 19.908322 6 8.538055 0.144771 20.683538 1 7.864028 8.955282 0.198624 1 5.947464 5.644282 0.200859 1 9.778572 5.643009 0.200592 1 4.036235 2.336559 0.200672 1 7.860021 2.339529 0.200431 1 11.691575 2.339517 0.199154 1 13.605311 5.645005 0.201345 1 11.685988 8.953743 0.199788 1 15.516360 8.955325 0.199100 1 11.273891 4.293983 38.188710 1 9.356894 0.983237 38.189811 1 7.445520 4.297846 38.188522 1 9.357514 7.609545 38.187022 1 13.182557 7.611326 38.188850 1 5.532107 7.608482 38.187458 1 5.531243 0.981676 38.190112 1 3.613609 4.294158 38.189024 1 13.477813 9.340560 20.583270 1 1.706359 0.984228 38.188286 1 10.765434 1.597457 18.520298 1 11.280520 2.448464 17.065926 1 11.333550 4.063539 19.629901 1 10.928945 4.594058 17.991860 1 8.726839 3.317350 18.192313 1 8.888049 4.620186 19.362665 1 10.090742 2.228661 20.515088 1 8.719819 3.125082 21.132070 1 8.227765 1.200146 18.833116 1 7.149556 1.657902 20.128317 1 8.695849 0.337433 21.766174 _______________________________________________________________________________ 12. Fig. S4, d= 29.171, unterminated tipped surfaces E=-1109.5953 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 2.223772 1.560200 21.413282 16 15.420790 9.169853 19.005909 14 13.573851 5.545524 11.193719 14 9.764786 5.643126 10.907599 14 7.797913 8.912271 11.141192 14 5.931479 5.724818 11.159447 14 11.742010 2.416002 11.145529 14 7.832598 0.105512 11.807283 14 11.631579 6.707022 11.827400 14 3.979659 0.144592 11.648219 14 5.871991 3.443192 11.496752 14 2.014093 3.470262 12.342612 14 3.968466 6.808387 11.907729 14 0.109573 0.144695 11.754227 14 9.793798 3.514427 11.876685 14 7.862094 8.960060 1.703564 14 5.948657 5.645900 1.703564 14 9.775519 5.645900 1.703564 14 7.939475 6.696979 11.913413 14 13.872499 9.519957 14.065551 14 10.994797 6.435765 14.090021 14 4.251625 7.518834 14.170053 14 9.955294 4.195875 14.154055 14 -0.799439 -0.009761 13.915213 14 4.035231 2.331740 1.703564 14 7.862086 2.331740 1.703564 14 11.688950 2.331740 1.703564 14 13.602380 5.645900 1.703564 14 11.688950 8.960060 1.703564 14 15.515810 8.960060 1.703564 14 8.511758 6.484140 14.224265 14 9.775516 3.436460 2.484714 14 9.950836 1.948633 15.120369 14 5.948661 3.436460 2.484714 14 13.003973 7.438272 14.944687 14 4.035223 6.750620 2.484714 14 6.599235 8.143416 14.787995 14 11.688950 6.750620 2.484714 14 7.970325 0.902219 16.014822 14 14.844355 6.754063 16.252148 14 7.862094 6.750620 2.484714 14 4.035231 0.122301 2.484714 14 2.121801 3.436460 2.484714 14 7.862086 0.122301 2.484714 14 0.208364 0.122301 2.484714 14 5.843715 9.926366 16.206649 14 4.035223 6.750620 4.828184 14 9.775516 3.436460 4.828184 14 7.862094 6.750620 4.828184 14 11.688950 6.750620 4.828184 14 15.137449 9.094804 16.859482 14 5.948661 3.436460 4.828184 14 11.646322 8.933294 11.080792 14 3.824387 2.417458 11.237930 14 15.454717 8.949867 10.933618 14 2.121801 3.436460 4.828184 14 7.880333 2.351432 11.137674 14 11.686076 2.331577 8.786998 14 4.035231 0.122301 4.828184 14 5.936492 5.659954 8.773924 14 7.862086 0.122301 4.828184 14 0.208364 0.122301 4.828184 14 7.840007 8.963542 8.764334 14 7.862091 4.541180 5.609334 14 5.948657 7.855340 5.609334 14 9.775524 7.855340 5.609334 14 7.871856 2.327704 8.760382 14 5.948661 1.227020 5.609334 14 11.688950 4.541180 5.609334 14 9.775516 1.227020 5.609334 14 13.602380 7.855340 5.609334 14 4.035231 4.541180 5.609334 14 1.880019 1.438981 23.541394 14 5.742360 9.930484 24.085905 14 4.027436 0.517419 24.194872 14 2.121801 1.227020 5.609334 14 12.509421 3.531490 24.426325 14 9.752099 7.870468 7.947513 14 6.948483 8.351328 25.437057 14 7.829998 4.531106 7.956264 14 5.943702 1.232044 7.989301 14 4.272353 2.501775 25.454008 14 4.026202 4.544342 7.986330 14 13.577877 7.815849 7.946357 14 5.946049 7.853091 7.940701 14 11.715736 4.525566 7.950876 14 2.119956 1.234364 7.984363 14 9.788957 1.238747 7.949226 14 10.611453 2.378151 25.326464 14 7.346912 5.843907 26.215482 14 0.387628 0.609231 26.441858 14 2.853046 0.141952 26.249760 14 8.630396 3.515029 26.242138 14 6.157477 3.687626 26.324281 14 4.040871 2.335589 8.814944 14 11.678280 8.949227 8.725994 14 13.601443 5.637122 8.819801 14 2.031552 2.666886 26.384708 14 7.428191 6.429204 28.520051 14 17.054450 9.839642 28.625335 14 9.323498 9.881635 28.504360 14 9.275697 3.234110 28.523039 14 13.206096 9.862529 28.344855 14 11.351611 6.564234 28.966505 14 5.554189 3.245351 28.576173 14 15.160686 6.492781 28.095248 14 13.245516 3.199257 28.639614 14 5.475063 7.552036 29.209267 14 5.572843 0.988021 29.222713 14 9.312800 7.643294 29.252784 14 7.435624 4.303113 29.486434 14 9.325314 0.999174 29.250479 14 11.254848 4.269991 29.266809 14 1.728184 1.004887 29.466871 14 13.372347 7.656112 29.118542 14 3.655564 4.444691 29.271842 14 5.504396 7.615637 31.581260 14 5.519654 0.985223 31.597920 14 9.328716 7.628638 31.638239 14 9.354760 0.974973 31.617964 14 7.435472 4.297395 31.780910 14 11.264286 4.283321 31.645906 14 1.712215 0.981842 31.769573 14 13.141206 7.596938 31.551992 14 3.620367 4.313137 31.620327 14 7.438719 2.057271 32.437757 14 11.249743 2.077738 32.446168 14 15.070362 8.702491 32.396966 14 11.258992 8.722082 32.400511 14 7.401376 8.696893 32.444905 14 3.640023 2.113299 32.440676 14 9.370845 5.418603 32.438358 14 13.179541 5.404344 32.410758 14 5.506228 5.429566 32.446201 14 9.358805 5.401259 34.779860 14 3.618517 2.087099 34.779860 14 15.099100 8.715419 34.779860 14 13.185670 5.401259 34.779860 14 7.445372 2.087099 34.779860 14 11.272240 2.087099 34.779860 14 5.531946 5.401259 34.779860 14 7.445380 8.715419 34.779860 14 11.272240 8.715419 34.779860 14 7.445380 6.505979 35.561010 14 11.272240 6.505979 35.561010 14 9.358802 3.191819 35.561010 14 13.185670 3.191819 35.561010 14 9.358810 9.820138 35.561010 14 15.099100 6.505979 35.561010 14 5.531947 3.191819 35.561010 14 17.012530 9.820138 35.561010 14 13.185670 9.820138 35.561010 14 9.358802 3.191819 37.904480 14 5.531947 3.191819 37.904480 14 13.185670 3.191819 37.904480 14 11.272240 6.505979 37.904480 14 9.358810 9.820138 37.904480 14 17.012530 9.820138 37.904480 14 7.445380 6.505979 37.904480 14 13.185670 9.820138 37.904480 14 15.099100 6.505979 37.904480 14 1.705087 0.982379 38.685630 14 3.618517 4.296539 38.685630 14 7.445377 4.296539 38.685630 14 5.531947 0.982379 38.685630 14 11.272240 4.296539 38.685630 14 13.185670 7.610699 38.685630 14 9.358810 7.610699 38.685630 14 5.531946 7.610699 38.685630 14 15.491385 8.949557 8.629667 14 9.772942 5.634997 8.613071 14 9.358802 0.982379 38.685630 6 12.052610 1.586754 20.622122 6 11.151574 2.782905 20.926438 6 9.770204 2.582284 20.285794 6 7.759077 0.957800 20.207479 6 13.772485 9.460013 19.796761 6 8.863921 1.614156 21.061505 1 5.949572 5.644252 0.200549 1 9.773239 5.643925 0.200258 1 15.515753 8.962354 0.200572 1 7.863041 8.959575 0.200671 1 7.862568 2.331274 0.200612 1 4.036550 2.330566 0.200394 1 13.600104 5.645236 0.200491 1 11.686366 2.333804 0.200606 1 11.689522 8.960232 0.200528 1 12.274104 1.555562 19.545080 1 11.628939 3.703138 20.558461 1 7.570472 1.569775 19.307308 1 9.911034 2.207789 19.257471 1 11.551631 0.640890 20.866760 1 12.991535 9.075441 19.124850 1 6.807808 0.943007 20.767538 1 11.043840 2.906299 22.020296 1 9.259566 3.554690 20.190003 1 9.473154 0.822026 21.527617 1 13.799491 8.809261 20.683056 1 8.410167 2.159353 21.905747 1 5.530408 0.981596 40.188693 1 11.270916 4.296269 40.188714 1 9.359628 0.983352 40.187997 1 5.532087 7.612518 40.188204 1 13.184503 7.609944 40.188983 1 1.701304 0.979484 40.188350 1 3.618442 4.296299 40.188572 1 7.446799 4.295797 40.189010 1 9.360433 7.612133 40.188991 _______________________________________________________________________________ 13. Fig. S4, d= 32.171, unterminated tipped surfaces E=-1105.4753 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 15.480108 8.619612 19.912889 16 2.105123 1.294653 23.542889 14 4.035197 2.331790 1.703564 14 13.602345 5.645950 1.703564 14 5.948623 5.645950 1.703564 14 11.688915 8.960110 1.703564 14 7.862052 2.331790 1.703564 14 15.515775 8.960110 1.703564 14 9.775485 5.645950 1.703564 14 11.688916 2.331790 1.703564 14 7.862060 8.960110 1.703564 14 9.775482 3.436510 2.484714 14 4.035189 6.750670 2.484714 14 4.035197 0.122351 2.484714 14 0.208330 0.122351 2.484714 14 7.862052 0.122351 2.484714 14 2.121767 3.436510 2.484714 14 11.688915 6.750670 2.484714 14 7.862060 6.750670 2.484714 14 5.948627 3.436510 2.484714 14 7.862060 6.750670 4.828184 14 9.775482 3.436510 4.828184 14 0.208330 0.122351 4.828184 14 2.121767 3.436510 4.828184 14 7.862052 0.122351 4.828184 14 4.035197 0.122351 4.828184 14 5.948627 3.436510 4.828184 14 11.688915 6.750670 4.828184 14 4.035189 6.750670 4.828184 14 9.775482 1.227070 5.609334 14 13.602345 7.855390 5.609334 14 4.035197 4.541230 5.609334 14 2.121767 1.227070 5.609334 14 5.948627 1.227070 5.609334 14 9.775490 7.855390 5.609334 14 7.862057 4.541230 5.609334 14 5.948623 7.855390 5.609334 14 11.688916 4.541230 5.609334 14 5.939457 1.220357 7.982218 14 4.001459 4.528832 7.996902 14 7.815987 4.513980 7.950113 14 9.756743 7.865330 7.943734 14 2.092505 1.213673 7.979703 14 11.680752 4.508058 7.953554 14 13.603373 7.796372 7.954185 14 9.763471 1.243473 7.971356 14 5.917656 7.804652 7.951248 14 4.013305 2.290231 8.807224 14 7.842199 2.320991 8.802524 14 13.562171 5.612828 8.816828 14 9.746893 5.634040 8.617599 14 7.818130 8.935435 8.732289 14 15.501420 8.954173 8.683727 14 11.698063 8.935739 8.719365 14 11.674391 2.317953 8.826563 14 5.920140 5.614550 8.798523 14 3.952691 2.508541 11.255239 14 7.801876 2.352830 11.180331 14 13.502599 5.567428 11.193195 14 9.721881 5.634081 10.910522 14 7.779135 8.930414 11.124038 14 15.489797 8.945864 11.010740 14 11.702033 8.935535 11.111613 14 5.921151 5.598761 11.179044 14 11.702384 2.376099 11.215303 14 5.934680 3.440289 12.080560 14 3.996697 0.209848 11.428453 14 2.045847 3.459646 12.244187 14 7.890613 0.113460 11.920528 14 3.963414 6.744947 11.839266 14 11.547036 6.704236 11.884713 14 0.128566 0.117799 11.917305 14 9.733638 3.501783 11.880258 14 7.882483 6.698540 11.881033 14 -0.515788 -0.344936 14.172558 14 8.427543 6.341193 14.159099 14 3.926898 7.381806 14.164818 14 8.368554 -0.262345 14.223525 14 9.698152 4.102732 14.173091 14 10.952200 6.332645 14.161348 14 0.387331 0.207397 29.215349 14 8.755373 3.522590 29.189160 14 1.751825 2.356827 29.311954 14 3.008503 0.168844 29.113279 14 7.424477 5.775802 29.180796 14 6.209103 3.527302 29.134590 14 13.116040 7.638414 15.099630 14 9.681245 1.551340 15.177230 14 6.182916 7.515367 15.062005 14 14.450446 6.874698 16.859307 14 10.494200 1.060078 17.344809 14 5.837577 8.958872 16.835756 14 15.157811 8.889159 17.808277 14 1.634000 0.852457 25.621155 14 11.347386 2.451930 25.883055 14 7.746741 8.540600 25.919544 14 1.977439 3.083848 26.960514 14 10.889139 2.204662 28.235650 14 7.339595 8.283802 28.220132 14 3.881924 2.239164 28.093741 14 9.299471 3.249326 31.483505 14 7.467205 6.385684 31.467867 14 17.107262 9.901806 31.501136 14 5.643981 3.216156 31.440250 14 13.231767 3.168917 31.497207 14 9.343259 9.870341 31.426543 14 15.152655 6.518239 31.791698 14 13.214975 9.863915 31.513126 14 11.282255 6.499203 31.899058 14 5.634720 7.654527 32.218792 14 11.294399 4.226613 32.246599 14 5.543151 1.000454 32.241036 14 1.760089 1.008642 32.402769 14 9.396159 1.018934 32.240278 14 7.454744 4.285029 32.474622 14 3.683757 4.252555 32.239032 14 9.305408 7.643953 32.229030 14 13.221130 7.673713 32.271908 14 11.287947 4.291396 34.623671 14 5.553177 7.619260 34.603410 14 5.534962 0.990128 34.620148 14 1.728879 1.001204 34.714484 14 9.375618 1.005511 34.617310 14 7.446084 4.291248 34.771640 14 3.647142 4.288902 34.621305 14 9.343800 7.611765 34.615299 14 13.193877 7.611209 34.679928 14 11.278271 2.094898 35.445292 14 7.448641 8.722461 35.439349 14 3.646042 2.096646 35.452203 14 5.528625 5.424972 35.442176 14 15.125948 8.735232 35.407623 14 7.450834 2.067213 35.446793 14 9.380060 5.407702 35.432849 14 13.208533 5.385507 35.410296 14 11.254944 8.720312 35.411101 14 5.531940 5.401254 37.779931 14 11.272233 2.087094 37.779931 14 9.358799 5.401254 37.779931 14 7.445366 2.087094 37.779931 14 11.272229 8.715414 37.779931 14 15.099089 8.715414 37.779931 14 13.185659 5.401254 37.779931 14 3.618511 2.087094 37.779931 14 7.445374 8.715414 37.779931 14 13.185667 3.191814 38.561081 14 5.531941 3.191814 38.561081 14 11.272229 6.505974 38.561081 14 13.185659 9.820133 38.561081 14 9.358804 9.820133 38.561081 14 15.099089 6.505974 38.561081 14 17.012526 9.820133 38.561081 14 7.445374 6.505974 38.561081 14 9.358796 3.191814 38.561081 14 11.272229 6.505974 40.904551 14 9.358796 3.191814 40.904551 14 5.531941 3.191814 40.904551 14 15.099089 6.505974 40.904551 14 9.358804 9.820133 40.904551 14 17.012526 9.820133 40.904551 14 13.185659 9.820133 40.904551 14 13.185667 3.191814 40.904551 14 7.445374 6.505974 40.904551 14 9.358796 0.982374 41.685701 14 5.531940 7.610694 41.685701 14 7.445371 4.296534 41.685701 14 1.705081 0.982374 41.685701 14 9.358804 7.610694 41.685701 14 5.531941 0.982374 41.685701 14 11.272233 4.296534 41.685701 14 3.618511 4.296534 41.685701 14 13.185659 7.610694 41.685701 6 13.835950 9.090403 20.638426 6 7.845545 0.599585 20.991415 6 8.853504 1.196549 21.985161 6 10.031314 1.954684 21.353184 6 11.225608 2.217601 22.267581 6 11.961288 0.950254 22.717671 1 7.864830 8.958155 0.200534 1 15.513362 8.954843 0.200708 1 5.952067 5.646263 0.200636 1 9.775376 5.646890 0.200343 1 7.857921 2.329880 0.200887 1 13.598995 5.645728 0.201268 1 4.034327 2.329538 0.200277 1 11.686707 2.332327 0.200667 1 11.687343 8.955996 0.200624 1 13.835809 8.453444 21.534714 1 13.050327 8.709782 19.960833 1 7.804677 1.219736 20.097816 1 6.847574 0.622060 21.429446 1 9.245664 0.381540 22.638546 1 8.323769 1.898208 22.683102 1 10.371268 1.387935 20.468497 1 9.655458 2.914962 20.982532 1 10.912386 2.788985 23.157161 1 11.950231 2.863466 21.725450 1 11.347794 0.353742 23.391940 1 0.748514 0.326197 21.864401 1 5.535860 0.987671 43.186919 1 5.533559 7.605708 43.188630 1 13.185914 7.609157 43.188479 1 3.623789 4.301395 43.188316 1 9.361759 7.606113 43.188550 1 7.445878 4.296939 43.188636 1 11.267139 4.299121 43.188752 1 1.704254 0.979374 43.187223 1 9.355592 0.981643 43.188262 _______________________________________________________________________________ 14. Fig. S4, d= 34.771, unterminated tipped surfaces E=-1091.9762 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 55.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 270 NGXF= 112 NGYF= 112 NGZF= 540 16 15.459633 9.072388 19.996542 16 1.684865 0.757984 25.923735 14 4.035208 2.331763 1.703564 14 13.602356 5.645923 1.703564 14 5.948634 5.645923 1.703564 14 11.688926 8.960083 1.703564 14 7.862063 2.331763 1.703564 14 15.515786 8.960083 1.703564 14 9.775496 5.645923 1.703564 14 11.688927 2.331763 1.703564 14 7.862071 8.960083 1.703564 14 9.775493 3.436483 2.484714 14 4.035200 6.750643 2.484714 14 4.035208 0.122324 2.484714 14 0.208341 0.122324 2.484714 14 7.862063 0.122324 2.484714 14 2.121778 3.436483 2.484714 14 11.688926 6.750643 2.484714 14 7.862071 6.750643 2.484714 14 5.948638 3.436483 2.484714 14 7.862071 6.750643 4.828184 14 9.775493 3.436483 4.828184 14 0.208341 0.122324 4.828184 14 2.121778 3.436483 4.828184 14 7.862063 0.122324 4.828184 14 4.035208 0.122324 4.828184 14 5.948638 3.436483 4.828184 14 11.688926 6.750643 4.828184 14 4.035200 6.750643 4.828184 14 9.775493 1.227043 5.609334 14 13.602356 7.855363 5.609334 14 4.035208 4.541203 5.609334 14 2.121778 1.227043 5.609334 14 5.948638 1.227043 5.609334 14 9.775501 7.855363 5.609334 14 7.862068 4.541203 5.609334 14 5.948634 7.855363 5.609334 14 11.688927 4.541203 5.609334 14 5.954450 1.232306 7.986399 14 4.032524 4.550701 7.990007 14 7.824222 4.545631 7.975923 14 9.784381 7.896317 7.981489 14 2.128130 1.219135 7.988901 14 11.726532 4.513334 7.974198 14 13.599359 7.863373 7.963187 14 9.782101 1.232239 7.949860 14 5.951629 7.866176 7.958337 14 4.040998 2.350985 8.797659 14 7.874967 2.332600 8.778743 14 13.613243 5.660948 8.793774 14 9.786323 5.640198 8.624795 14 7.844770 8.956728 8.814441 14 15.515910 8.969703 8.698844 14 11.718096 8.975448 8.805833 14 11.692247 2.307555 8.791920 14 5.921564 5.670506 8.804970 14 4.023452 2.169979 11.206232 14 7.931697 2.370667 11.157465 14 13.582442 5.694323 11.171268 14 9.797943 5.645400 10.931244 14 7.938284 8.967619 11.189047 14 15.514632 9.001406 11.016409 14 11.619346 8.994648 11.170536 14 5.941523 5.730049 11.188433 14 11.663959 2.307009 11.168239 14 5.918929 3.447905 11.486789 14 4.041482 0.060940 12.245423 14 2.140456 3.432054 11.634777 14 7.863674 0.129930 11.867018 14 4.007477 6.842233 11.908781 14 11.614383 6.748525 11.895002 14 0.209371 0.075763 11.905471 14 9.822856 3.533976 11.937192 14 7.956386 6.706362 11.908520 14 -0.382280 -0.258062 14.174770 14 8.508534 6.343920 14.182416 14 4.065040 7.398366 14.187514 14 8.551582 -0.164856 14.108804 14 9.856820 4.167435 14.206684 14 11.091019 6.445007 14.189857 14 0.444527 0.268023 31.859302 14 8.772790 3.567504 31.785525 14 1.752189 2.557847 31.777208 14 3.072858 0.184483 31.729797 14 7.442635 5.811921 31.748604 14 6.199971 3.510904 31.795626 14 13.347742 7.709564 15.165453 14 9.838655 1.620986 15.111549 14 6.242409 7.590859 15.147945 14 13.411616 8.425910 17.470921 14 8.418032 0.606501 16.804439 14 6.249920 7.936043 17.460340 14 15.738602 8.980680 17.853198 14 1.819133 1.136114 28.060613 14 11.157264 0.927676 29.108161 14 6.572878 8.857551 28.636488 14 3.724929 2.400986 28.453514 14 10.929640 2.334408 30.989231 14 7.368923 8.326520 30.847710 14 4.002426 2.272943 30.806186 14 9.300348 3.248601 34.069354 14 7.437630 6.399948 34.050831 14 17.006659 9.852414 34.109368 14 5.638406 3.220955 34.076062 14 13.231856 3.167925 34.080942 14 9.297242 9.856058 34.055133 14 15.132246 6.490462 34.065158 14 13.166724 9.858749 33.964118 14 11.301108 6.530737 34.497294 14 5.547550 7.601294 34.807769 14 11.281036 4.251245 34.827264 14 5.534650 0.993659 34.806858 14 1.684370 0.995095 34.971416 14 9.313377 1.006855 34.819284 14 7.459023 4.299493 35.056152 14 3.682280 4.297209 34.816038 14 9.293445 7.617082 34.814976 14 13.269077 7.676006 34.794045 14 11.288971 4.280374 37.205048 14 5.544299 7.632503 37.190477 14 5.497180 0.989131 37.179264 14 1.703404 0.992006 37.299691 14 9.368225 0.992600 37.208542 14 7.451718 4.299274 37.360978 14 3.637139 4.275504 37.179278 14 9.339341 7.619563 37.197712 14 13.168813 7.593588 37.181190 14 11.265060 2.089095 38.045066 14 7.443400 8.718670 38.043248 14 3.627351 2.097674 38.041694 14 5.512418 5.421219 38.024414 14 15.098065 8.711150 37.993078 14 7.421248 2.057525 38.025883 14 9.392656 5.414000 38.020185 14 13.209600 5.390110 37.998295 14 11.263257 8.718246 37.997777 14 5.531952 5.401276 40.380542 14 11.272245 2.087116 40.380542 14 9.358811 5.401276 40.380542 14 7.445378 2.087116 40.380542 14 11.272241 8.715436 40.380542 14 15.099101 8.715436 40.380542 14 13.185671 5.401276 40.380542 14 3.618523 2.087116 40.380542 14 7.445386 8.715436 40.380542 14 13.185679 3.191836 41.161692 14 5.531953 3.191836 41.161692 14 11.272241 6.505996 41.161692 14 13.185671 9.820155 41.161692 14 9.358816 9.820155 41.161692 14 15.099101 6.505996 41.161692 14 17.012538 9.820155 41.161692 14 7.445386 6.505996 41.161692 14 9.358808 3.191836 41.161692 14 11.272241 6.505996 43.505162 14 9.358808 3.191836 43.505162 14 5.531953 3.191836 43.505162 14 15.099101 6.505996 43.505162 14 9.358816 9.820155 43.505162 14 17.012538 9.820155 43.505162 14 13.185671 9.820155 43.505162 14 13.185679 3.191836 43.505162 14 7.445386 6.505996 43.505162 14 9.358808 0.982396 44.286312 14 5.531952 7.610716 44.286312 14 7.445383 4.296556 44.286312 14 1.705093 0.982396 44.286312 14 9.358816 7.610716 44.286312 14 5.531953 0.982396 44.286312 14 11.272245 4.296556 44.286312 14 3.618523 4.296556 44.286312 14 13.185671 7.610716 44.286312 6 10.893431 0.381380 20.639388 6 10.176117 1.698638 21.023677 6 11.146630 2.809540 21.435104 6 11.406171 2.997723 22.928899 6 12.094777 1.843724 23.650590 6 12.414516 2.218516 25.118853 1 7.863348 8.957384 0.199118 1 15.515617 8.961761 0.198996 1 5.952816 5.644062 0.198797 1 9.775801 5.645317 0.200133 1 7.862132 2.335645 0.200169 1 13.598050 5.644855 0.199307 1 4.035586 2.332369 0.195777 1 11.686563 2.336886 0.199158 1 11.687021 8.956349 0.199808 1 11.655424 0.580451 19.864540 1 11.375936 -0.077258 21.482755 1 9.569412 2.006049 20.161951 1 9.448298 1.474213 21.833212 1 10.724647 3.769633 21.066551 1 12.086484 2.672069 20.895842 1 12.053981 3.894845 23.047075 1 10.475935 3.233969 23.446025 1 1.543529 1.549515 23.150881 1 11.448440 0.938450 23.662431 1 13.114638 3.060288 25.147093 1 11.501340 2.503143 25.656323 1 5.534017 0.986198 45.791555 1 5.534291 7.606787 45.793203 1 13.184907 7.609029 45.792775 1 3.618821 4.297764 45.791432 1 9.358997 7.606023 45.791224 1 7.446646 4.297754 45.792024 1 11.266567 4.297909 45.789612 1 1.703383 0.981585 45.790109 1 9.357188 0.985111 45.792070 _______________________________________________________________________________ 15. Fig. S4, d= 35.371, unterminated tipped surfaces E=-1099.9625 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 55.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 270 NGXF= 112 NGYF= 112 NGZF= 540 16 15.259308 9.081415 20.058411 16 1.932619 1.064770 26.532926 14 4.035329 2.331864 1.703564 14 13.602477 5.646024 1.703564 14 5.948755 5.646024 1.703564 14 11.689047 8.960184 1.703564 14 7.862184 2.331864 1.703564 14 15.515907 8.960184 1.703564 14 9.775617 5.646024 1.703564 14 11.689048 2.331864 1.703564 14 7.862192 8.960184 1.703564 14 9.775614 3.436584 2.484714 14 4.035321 6.750744 2.484714 14 4.035329 0.122425 2.484714 14 0.208462 0.122425 2.484714 14 7.862184 0.122425 2.484714 14 2.121899 3.436584 2.484714 14 11.689047 6.750744 2.484714 14 7.862192 6.750744 2.484714 14 5.948759 3.436584 2.484714 14 7.862192 6.750744 4.828184 14 9.775614 3.436584 4.828184 14 0.208462 0.122425 4.828184 14 2.121899 3.436584 4.828184 14 7.862184 0.122425 4.828184 14 4.035329 0.122425 4.828184 14 5.948759 3.436584 4.828184 14 11.689047 6.750744 4.828184 14 4.035321 6.750744 4.828184 14 9.775614 1.227144 5.609334 14 13.602477 7.855464 5.609334 14 4.035329 4.541304 5.609334 14 2.121899 1.227144 5.609334 14 5.948759 1.227144 5.609334 14 9.775622 7.855464 5.609334 14 7.862189 4.541304 5.609334 14 5.948755 7.855464 5.609334 14 11.689048 4.541304 5.609334 14 5.954520 1.233212 7.992372 14 4.016709 4.542186 7.997083 14 7.834748 4.547085 7.952087 14 9.786482 7.882616 7.957417 14 2.131640 1.226238 7.990941 14 11.716714 4.519294 7.953274 14 13.593454 7.835743 7.943318 14 9.783395 1.243655 7.944743 14 5.954327 7.852199 7.948450 14 4.052116 2.329719 8.806116 14 7.871665 2.344132 8.754216 14 13.589782 5.655128 8.803040 14 9.785112 5.645120 8.618963 14 7.862486 8.953871 8.776323 14 15.505188 8.964255 8.645602 14 11.706934 8.964079 8.762791 14 11.690952 2.321022 8.793063 14 5.931142 5.653352 8.775414 14 3.905604 2.401214 11.246622 14 7.932980 2.375949 11.144519 14 13.555454 5.590060 11.183387 14 9.788825 5.658413 10.922871 14 7.827567 8.917494 11.172882 14 15.515340 8.978603 10.969496 14 11.726773 8.937587 11.152207 14 5.941913 5.731626 11.181468 14 11.742269 2.371111 11.173076 14 5.931932 3.457964 11.610049 14 4.032198 0.129201 11.685671 14 2.059333 3.472807 12.228711 14 7.913768 0.142228 11.881130 14 3.961722 6.826548 11.896333 14 11.615002 6.713416 11.930281 14 0.154996 0.114568 11.915253 14 9.830783 3.547287 11.924596 14 7.965127 6.693035 11.942979 14 -0.345825 -0.229603 14.203380 14 8.476341 6.376807 14.244717 14 4.000935 7.417807 14.204414 14 8.493569 -0.140543 14.170223 14 9.837260 4.212562 14.222267 14 11.059750 6.454469 14.223011 14 0.313568 0.201739 32.335044 14 8.725781 3.538722 32.350001 14 1.721333 2.403906 32.450581 14 3.008534 0.147956 32.333937 14 7.392415 5.732514 32.390381 14 6.173514 3.512864 32.374028 14 13.266527 7.797533 15.134197 14 9.914617 1.605089 15.136577 14 6.212800 7.650978 15.191764 14 13.949451 7.569666 17.379543 14 8.547513 0.836105 16.947312 14 5.979698 7.653980 17.542674 14 15.679609 9.092533 17.925487 14 1.568655 0.765984 28.641746 14 11.605136 2.700468 29.118083 14 8.135109 8.655433 29.314429 14 2.410465 2.614160 29.851396 14 10.988995 2.323232 31.429120 14 7.298813 8.279259 31.474657 14 4.011086 2.207517 31.582844 14 9.266674 3.248436 34.647855 14 7.416180 6.381284 34.668654 14 17.054659 9.896310 34.627895 14 5.610181 3.200721 34.654224 14 13.193805 3.168989 34.676849 14 9.326812 9.803199 34.637269 14 15.109281 6.510796 34.913793 14 13.184522 9.836491 34.753005 14 11.239350 6.479559 34.716719 14 5.583967 7.652543 35.411854 14 11.252311 4.266474 35.420456 14 5.510391 0.982968 35.435388 14 1.733296 0.983921 35.543302 14 9.367822 1.021736 35.428506 14 7.427526 4.272980 35.651067 14 3.656522 4.253147 35.430012 14 9.309192 7.571853 35.419380 14 13.143262 7.612208 35.417465 14 11.277398 4.271172 37.800679 14 5.542242 7.625279 37.811755 14 5.520668 0.975158 37.815447 14 1.718614 0.988185 37.879801 14 9.371225 0.991953 37.810359 14 7.433661 4.281332 37.950668 14 3.635575 4.282418 37.805648 14 9.334895 7.594286 37.799828 14 13.193955 7.603723 37.831163 14 11.278449 2.079531 38.639374 14 7.460205 8.714176 38.641298 14 3.629122 2.089486 38.639976 14 5.514103 5.419166 38.628145 14 15.105025 8.725438 38.604674 14 7.442608 2.051729 38.636393 14 9.379717 5.388155 38.629481 14 13.195893 5.379781 38.605122 14 11.257240 8.700902 38.600713 14 5.531840 5.401203 40.979829 14 11.272133 2.087043 40.979829 14 9.358699 5.401203 40.979829 14 7.445266 2.087043 40.979829 14 11.272129 8.715363 40.979829 14 15.098989 8.715363 40.979829 14 13.185559 5.401203 40.979829 14 3.618411 2.087043 40.979829 14 7.445274 8.715363 40.979829 14 13.185567 3.191763 41.760979 14 5.531841 3.191763 41.760979 14 11.272129 6.505923 41.760979 14 13.185559 9.820082 41.760979 14 9.358704 9.820082 41.760979 14 15.098989 6.505923 41.760979 14 17.012426 9.820082 41.760979 14 7.445274 6.505923 41.760979 14 9.358696 3.191763 41.760979 14 11.272129 6.505923 44.104449 14 9.358696 3.191763 44.104449 14 5.531841 3.191763 44.104449 14 15.098989 6.505923 44.104449 14 9.358704 9.820082 44.104449 14 17.012426 9.820082 44.104449 14 13.185559 9.820082 44.104449 14 13.185567 3.191763 44.104449 14 7.445274 6.505923 44.104449 14 9.358696 0.982323 44.885599 14 5.531840 7.610643 44.885599 14 7.445271 4.296483 44.885599 14 1.704981 0.982323 44.885599 14 9.358704 7.610643 44.885599 14 5.531841 0.982323 44.885599 14 11.272133 4.296483 44.885599 14 3.618411 4.296483 44.885599 14 13.185559 7.610643 44.885599 6 10.941602 0.072565 20.792028 6 10.932699 -0.066397 22.314897 6 9.763921 0.666024 22.978969 6 9.710541 0.573521 24.519535 6 10.877473 1.247300 25.288740 6 0.446047 0.248234 25.787408 1 7.864415 8.960384 0.201049 1 15.515577 8.959364 0.200638 1 5.951523 5.645682 0.201376 1 9.773754 5.646266 0.200263 1 7.859870 2.332678 0.200834 1 13.602441 5.644880 0.201290 1 4.036808 2.331586 0.200316 1 11.687510 2.334030 0.201187 1 11.687106 8.958765 0.201019 1 10.836650 1.120529 20.479461 1 6.134432 9.611466 20.363218 1 5.174581 8.816335 22.579045 1 0.407246 0.342380 22.669127 1 8.821535 0.265038 22.592732 1 9.790307 1.726227 22.687663 1 8.773649 1.032433 24.847351 1 15.384120 9.458450 24.820519 1 10.489580 1.804016 26.155044 1 11.378084 2.001976 24.647941 1 5.750298 9.493560 26.502875 1 6.606032 9.604493 24.958818 1 5.537453 0.987932 46.390565 1 5.533678 7.603793 46.389048 1 13.185184 7.609099 46.389447 1 3.623463 4.298517 46.388757 1 9.360002 7.605535 46.387733 1 7.447322 4.296464 46.390012 1 11.266997 4.297241 46.388774 1 1.705062 0.982014 46.388401 1 9.353520 0.983536 46.388207 _______________________________________________________________________________ 16. Fig. S4, d= 36.571, unterminated tipped surfaces E=-1105.6613 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 55.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 270 NGXF= 112 NGYF= 112 NGZF= 540 16 15.308245 9.019325 20.193862 16 1.874578 0.976678 27.638892 14 4.035342 2.331864 1.703564 14 13.602490 5.646024 1.703564 14 5.948768 5.646024 1.703564 14 11.689060 8.960184 1.703564 14 7.862197 2.331864 1.703564 14 15.515920 8.960184 1.703564 14 9.775630 5.646024 1.703564 14 11.689061 2.331864 1.703564 14 7.862205 8.960184 1.703564 14 9.775627 3.436584 2.484714 14 4.035334 6.750744 2.484714 14 4.035342 0.122425 2.484714 14 0.208475 0.122425 2.484714 14 7.862197 0.122425 2.484714 14 2.121912 3.436584 2.484714 14 11.689060 6.750744 2.484714 14 7.862205 6.750744 2.484714 14 5.948772 3.436584 2.484714 14 7.862205 6.750744 4.828184 14 9.775627 3.436584 4.828184 14 0.208475 0.122425 4.828184 14 2.121912 3.436584 4.828184 14 7.862197 0.122425 4.828184 14 4.035342 0.122425 4.828184 14 5.948772 3.436584 4.828184 14 11.689060 6.750744 4.828184 14 4.035334 6.750744 4.828184 14 9.775627 1.227144 5.609334 14 13.602490 7.855464 5.609334 14 4.035342 4.541304 5.609334 14 2.121912 1.227144 5.609334 14 5.948772 1.227144 5.609334 14 9.775635 7.855464 5.609334 14 7.862202 4.541304 5.609334 14 5.948768 7.855464 5.609334 14 11.689061 4.541304 5.609334 14 5.970347 1.228446 7.991138 14 4.023581 4.558040 7.992273 14 7.844112 4.544713 7.966432 14 9.783209 7.883171 7.964089 14 2.109792 1.209658 7.991972 14 11.703384 4.513567 7.963487 14 13.595551 7.846296 7.951785 14 9.780138 1.224734 7.954197 14 5.945217 7.857534 7.958585 14 4.039803 2.329540 8.750714 14 7.883794 2.338349 8.783333 14 13.584268 5.655383 8.788439 14 9.784323 5.653755 8.643793 14 7.854283 8.943446 8.792941 14 15.502708 8.956822 8.702616 14 11.706563 8.961663 8.788549 14 11.679434 2.310048 8.797222 14 5.942138 5.659239 8.786917 14 3.971546 2.354187 11.159830 14 7.946172 2.340372 11.173462 14 13.549139 5.653277 11.160269 14 9.788279 5.664129 10.940672 14 7.822427 8.899508 11.184791 14 15.494412 8.959847 11.019730 14 11.736418 8.945934 11.175191 14 5.955670 5.728753 11.171171 14 11.674287 2.306592 11.175134 14 5.961320 3.456442 11.550306 14 4.029558 0.103835 11.679103 14 2.072504 3.454990 11.924323 14 7.914326 0.122251 11.971440 14 3.989881 6.786210 11.884914 14 11.609840 6.728671 11.942417 14 0.146025 0.069083 11.951256 14 9.823575 3.549944 11.916008 14 7.957628 6.682890 11.962505 14 -0.377877 -0.219484 14.244750 14 8.471482 6.370927 14.264184 14 3.985262 7.531360 14.110743 14 8.527737 -0.166776 14.276497 14 9.834042 4.168290 14.198736 14 11.024139 6.400686 14.220364 14 0.280399 0.177088 33.533437 14 8.758131 3.561837 33.530295 14 1.743722 2.436292 33.682155 14 2.994138 0.102070 33.521663 14 7.407750 5.797275 33.582596 14 6.215968 3.555930 33.581334 14 13.283112 7.709990 15.124491 14 9.932571 1.656100 15.219459 14 6.169933 7.640375 15.240294 14 14.846081 7.371477 16.880552 14 8.905344 1.327931 17.298047 14 5.638864 7.411228 17.580064 14 15.538261 9.278704 18.053535 14 1.487945 0.662741 29.743269 14 11.571437 2.628381 30.195719 14 8.083780 8.588374 30.363201 14 2.332480 2.513445 31.026161 14 11.029929 2.291257 32.540659 14 7.297227 8.310219 32.569453 14 3.931906 2.218393 32.730968 14 9.255856 3.246550 35.832142 14 7.407997 6.391145 35.867377 14 17.058551 9.889595 35.845638 14 5.616616 3.205350 35.856040 14 13.211165 3.150428 35.925738 14 9.314965 9.831451 35.837696 14 15.137018 6.507683 36.004420 14 13.192792 9.860045 35.905138 14 11.260318 6.500595 36.295441 14 5.571371 7.654849 36.606117 14 11.239325 4.222091 36.636718 14 5.516277 0.982023 36.609616 14 1.723986 0.971898 36.785067 14 9.368603 1.028189 36.605318 14 7.432690 4.278923 36.852858 14 3.673806 4.276833 36.630794 14 9.270199 7.612975 36.614876 14 13.225421 7.655366 36.628081 14 11.269491 4.279526 39.014312 14 5.537272 7.629798 38.985596 14 5.515168 0.979485 38.986684 14 1.714046 0.982678 39.104395 14 9.361867 1.000078 38.983192 14 7.437149 4.286308 39.148502 14 3.635945 4.289217 39.003873 14 9.336759 7.604935 38.999769 14 13.179241 7.605630 39.039634 14 11.264815 2.080515 39.832965 14 7.439350 8.710152 39.834513 14 3.632232 2.093490 39.834196 14 5.517216 5.429759 39.823736 14 15.109193 8.734986 39.792073 14 7.434943 2.054532 39.824375 14 9.372781 5.402864 39.825602 14 13.192748 5.380371 39.795138 14 11.247962 8.716443 39.794799 14 5.531818 5.401175 42.179800 14 11.272111 2.087015 42.179800 14 9.358677 5.401175 42.179800 14 7.445244 2.087015 42.179800 14 11.272107 8.715335 42.179800 14 15.098967 8.715335 42.179800 14 13.185537 5.401175 42.179800 14 3.618389 2.087015 42.179800 14 7.445252 8.715335 42.179800 14 13.185545 3.191735 42.960950 14 5.531819 3.191735 42.960950 14 11.272107 6.505895 42.960950 14 13.185537 9.820054 42.960950 14 9.358682 9.820054 42.960950 14 15.098967 6.505895 42.960950 14 17.012404 9.820054 42.960950 14 7.445252 6.505895 42.960950 14 9.358674 3.191735 42.960950 14 11.272107 6.505895 45.304420 14 9.358674 3.191735 45.304420 14 5.531819 3.191735 45.304420 14 15.098967 6.505895 45.304420 14 9.358682 9.820054 45.304420 14 17.012404 9.820054 45.304420 14 13.185537 9.820054 45.304420 14 13.185545 3.191735 45.304420 14 7.445252 6.505895 45.304420 14 9.358674 0.982295 46.085570 14 5.531818 7.610615 46.085570 14 7.445249 4.296455 46.085570 14 1.704959 0.982295 46.085570 14 9.358682 7.610615 46.085570 14 5.531819 0.982295 46.085570 14 11.272111 4.296455 46.085570 14 3.618389 4.296455 46.085570 14 13.185537 7.610615 46.085570 6 16.825580 9.854226 20.835799 6 5.613330 9.511449 22.303621 6 10.314263 0.142017 23.272765 6 16.283288 9.758755 24.754683 6 11.764969 0.518039 25.420783 6 0.331345 0.272180 26.912503 1 7.866066 8.958481 0.200535 1 15.516750 8.959781 0.200406 1 5.953382 5.644232 0.200551 1 9.774449 5.646006 0.200272 1 7.859984 2.335794 0.200467 1 13.599203 5.643775 0.200541 1 4.036181 2.332404 0.200297 1 11.687674 2.336377 0.200515 1 11.684905 8.955560 0.200504 1 10.965741 0.997278 20.697777 1 6.197132 9.519193 20.205145 1 5.678223 8.423882 22.417225 1 0.876376 -0.027867 22.548344 1 15.060107 9.694072 22.990197 1 10.256310 1.236771 23.137105 1 9.635596 0.116537 25.316248 1 16.383603 8.676607 24.888885 1 11.702070 1.604237 25.228598 1 1.210117 0.163134 24.952213 1 10.952286 0.729057 27.423364 1 6.060268 9.126786 27.137600 1 5.535358 0.986788 47.588625 1 5.532761 7.606426 47.588672 1 13.184337 7.609629 47.588933 1 3.621586 4.298925 47.588666 1 9.359972 7.606738 47.588710 1 7.445872 4.296700 47.588975 1 11.266809 4.297989 47.588688 1 1.703634 0.981041 47.588812 1 9.355165 0.983536 47.588640 _______________________________________________________________________________ 17. Fig. S4, d= 37.371, unterminated tipped surfaces E=-1105.9236 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 55.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 270 NGXF= 112 NGYF= 112 NGZF= 540 16 15.707241 9.070042 21.252777 16 1.502507 0.870795 30.142251 14 4.035194 2.331730 1.703564 14 13.602342 5.645890 1.703564 14 5.948620 5.645890 1.703564 14 11.688912 8.960050 1.703564 14 7.862049 2.331730 1.703564 14 15.515772 8.960050 1.703564 14 9.775482 5.645890 1.703564 14 11.688913 2.331730 1.703564 14 7.862057 8.960050 1.703564 14 9.775479 3.436450 2.484714 14 4.035186 6.750610 2.484714 14 4.035194 0.122291 2.484714 14 0.208327 0.122291 2.484714 14 7.862049 0.122291 2.484714 14 2.121764 3.436450 2.484714 14 11.688912 6.750610 2.484714 14 7.862057 6.750610 2.484714 14 5.948624 3.436450 2.484714 14 7.862057 6.750610 4.828184 14 9.775479 3.436450 4.828184 14 0.208327 0.122291 4.828184 14 2.121764 3.436450 4.828184 14 7.862049 0.122291 4.828184 14 4.035194 0.122291 4.828184 14 5.948624 3.436450 4.828184 14 11.688912 6.750610 4.828184 14 4.035186 6.750610 4.828184 14 9.775479 1.227010 5.609334 14 13.602342 7.855330 5.609334 14 4.035194 4.541170 5.609334 14 2.121764 1.227010 5.609334 14 5.948624 1.227010 5.609334 14 9.775487 7.855330 5.609334 14 7.862054 4.541170 5.609334 14 5.948620 7.855330 5.609334 14 11.688913 4.541170 5.609334 14 5.949401 1.213636 7.992751 14 4.033391 4.557734 7.994511 14 7.856533 4.538405 7.959449 14 9.796768 7.897032 7.958908 14 2.130803 1.223700 7.983979 14 11.721623 4.548138 7.962167 14 13.568883 7.872715 7.954572 14 9.779694 1.238468 7.940425 14 5.987024 7.878742 7.949010 14 4.041194 2.349717 8.798446 14 7.868808 2.328303 8.754286 14 13.610245 5.680106 8.805526 14 9.788976 5.664721 8.641582 14 7.885989 8.964830 8.804878 14 15.515018 8.955913 8.630717 14 11.696417 8.964091 8.862588 14 11.690600 2.337852 8.745769 14 5.955072 5.671178 8.746153 14 4.056031 2.138947 11.223151 14 7.938407 2.302908 11.131054 14 13.600717 5.741670 11.207686 14 9.807610 5.665608 10.944450 14 8.001630 8.993097 11.168279 14 15.542503 8.981335 10.938624 14 11.630842 8.980238 11.256987 14 5.976894 5.709802 11.118541 14 11.663468 2.333030 11.121571 14 5.953158 3.424920 11.494844 14 4.049073 0.058621 12.354302 14 2.170391 3.442672 11.502532 14 7.934361 0.078920 11.895794 14 4.087988 6.855871 11.910570 14 11.604128 6.731410 12.007387 14 0.236166 0.081119 11.788205 14 9.786697 3.531564 11.885450 14 7.946911 6.737267 11.869115 14 -0.147818 -0.078073 14.100011 14 8.460013 6.423684 14.157147 14 4.196065 7.565014 14.189837 14 8.633299 -0.131284 14.170385 14 9.771009 4.138210 14.172279 14 10.961894 6.351639 14.305343 14 0.144147 0.074248 37.286842 14 8.750385 3.520864 37.236238 14 1.539917 2.372715 37.200112 14 2.840205 0.124490 37.217039 14 7.437740 5.803600 37.220377 14 6.251196 3.588352 37.083601 14 13.470836 7.797902 15.149280 14 10.020677 1.660926 15.183912 14 6.443446 7.875555 15.205652 14 14.628881 8.448925 17.162858 14 9.559271 0.714360 17.371752 14 5.387264 7.868424 17.398804 14 16.094649 9.290156 19.111254 14 1.120236 0.645560 32.282935 14 11.828748 2.054622 34.001010 14 7.667061 9.212222 34.010678 14 2.588682 1.480978 34.228167 14 10.769963 2.068678 36.190578 14 7.194240 8.276679 36.200766 14 3.745141 2.137310 36.239990 14 9.267188 3.199736 39.522240 14 7.424734 6.407182 39.507416 14 16.982468 9.857561 39.599498 14 5.608535 3.206572 39.381088 14 13.130117 3.085142 39.479653 14 9.278555 9.858973 39.492052 14 15.042028 6.498187 39.880214 14 13.165667 9.881640 39.041202 14 11.258126 6.512354 39.892240 14 5.548942 7.606598 40.270587 14 11.237756 4.227943 40.271341 14 5.581387 0.958673 40.133942 14 1.673238 0.959380 40.452036 14 9.216985 0.944272 40.223906 14 7.405246 4.271430 40.443574 14 3.614842 4.200879 40.183325 14 9.274598 7.635286 40.256194 14 13.154826 7.798117 40.164887 14 11.264029 4.267561 42.644585 14 5.529198 7.604227 42.645444 14 5.519261 0.975091 42.528188 14 1.701764 0.985069 42.759495 14 9.330288 0.975220 42.586837 14 7.429658 4.276624 42.746312 14 3.611685 4.258937 42.585575 14 9.352607 7.611221 42.633860 14 13.179426 7.585840 42.590764 14 11.229833 2.060483 43.441954 14 7.441845 8.702314 43.448789 14 3.648627 2.066894 43.435996 14 5.498266 5.394215 43.428152 14 15.087599 8.716000 43.405690 14 7.418965 2.044684 43.430164 14 9.363375 5.401489 43.429942 14 13.187141 5.378089 43.395405 14 11.271825 8.725322 43.395852 14 5.531966 5.401309 45.779932 14 11.272259 2.087149 45.779932 14 9.358825 5.401309 45.779932 14 7.445392 2.087149 45.779932 14 11.272255 8.715469 45.779932 14 15.099115 8.715469 45.779932 14 13.185685 5.401309 45.779932 14 3.618537 2.087149 45.779932 14 7.445400 8.715469 45.779932 14 13.185693 3.191869 46.561082 14 5.531967 3.191869 46.561082 14 11.272255 6.506029 46.561082 14 13.185685 9.820188 46.561082 14 9.358830 9.820188 46.561082 14 15.099115 6.506029 46.561082 14 17.012552 9.820188 46.561082 14 7.445400 6.506029 46.561082 14 9.358822 3.191869 46.561082 14 11.272255 6.506029 48.904552 14 9.358822 3.191869 48.904552 14 5.531967 3.191869 48.904552 14 15.099115 6.506029 48.904552 14 9.358830 9.820188 48.904552 14 17.012552 9.820188 48.904552 14 13.185685 9.820188 48.904552 14 13.185693 3.191869 48.904552 14 7.445400 6.506029 48.904552 14 9.358822 0.982429 49.685702 14 5.531966 7.610749 49.685702 14 7.445397 4.296589 49.685702 14 1.705107 0.982429 49.685702 14 9.358830 7.610749 49.685702 14 5.531967 0.982429 49.685702 14 11.272259 4.296589 49.685702 14 3.618537 4.296589 49.685702 14 13.185685 7.610749 49.685702 6 16.954554 9.807342 22.437181 6 16.499941 9.517297 23.885882 6 0.228352 0.138673 24.973419 6 16.989134 9.793707 26.423332 6 0.715047 0.415792 27.511331 6 0.259472 0.125123 28.960441 1 7.861329 8.959001 0.200053 1 15.515056 8.958184 0.200043 1 5.946426 5.644895 0.200152 1 9.773980 5.643699 0.199744 1 7.860857 2.335189 0.200212 1 13.607043 5.645243 0.200060 1 4.037161 2.335619 0.199831 1 11.687995 2.333954 0.200083 1 11.689829 8.960644 0.200078 1 11.269520 0.945811 22.248555 1 6.454641 9.356880 22.231699 1 15.489359 9.934804 24.031155 1 4.924470 8.425160 24.016255 1 11.805854 1.230207 24.836465 1 6.977673 9.662508 24.825171 1 10.238961 0.269685 26.570620 1 5.411679 8.702488 26.559803 1 12.290178 1.507551 27.382856 1 1.726364 -0.001061 27.368661 1 10.756396 0.571763 29.163366 1 5.947811 8.986392 29.149594 1 5.530411 0.982103 51.189206 1 5.532054 7.609018 51.189200 1 13.183022 7.607106 51.189461 1 3.612979 4.297266 51.189223 1 9.359192 7.607474 51.189092 1 7.446245 4.298831 51.189546 1 11.273639 4.297552 51.189146 1 1.705105 0.984120 51.189247 1 9.359182 0.983461 51.189223 _______________________________________________________________________________ 18. Fig. 5, d= 30.2, unterminated tipped surfcaes MD E= -1110.6236 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 50 NGY= 50 NGZ= 280 NGXF= 72 NGYF= 72 NGZF= 420 16 5.607406 1.738736 15.603123 16 9.364542 3.520831 23.152345 14 8.295274 1.777998 2.000000 14 4.468412 1.778000 2.000000 14 12.122140 1.777996 2.000000 14 12.122140 8.406315 2.000000 14 8.295277 8.406317 2.000000 14 15.949000 8.406313 2.000000 14 10.208710 5.092157 2.000000 14 6.381844 5.092159 2.000000 14 14.035570 5.092155 2.000000 14 10.208710 9.511036 2.781150 14 6.381847 9.511038 2.781150 14 14.035570 9.511034 2.781150 14 8.295276 6.196878 2.781150 14 4.468414 6.196880 2.781150 14 12.122140 6.196876 2.781150 14 6.381843 2.882719 2.781150 14 2.554981 2.882721 2.781150 14 10.208710 2.882717 2.781150 14 10.208710 9.511037 5.124617 14 6.381847 9.511039 5.124618 14 14.035570 9.511035 5.124617 14 8.295277 6.196879 5.124619 14 4.468415 6.196881 5.124619 14 12.122140 6.196877 5.124618 14 6.381844 2.882720 5.124620 14 2.554982 2.882722 5.124621 14 10.208710 2.882718 5.124620 14 12.122140 3.987437 5.905774 14 4.468410 3.987441 5.905775 14 8.295272 3.987439 5.905775 14 14.035570 7.301595 5.905773 14 6.381843 7.301599 5.905774 14 10.208710 7.301597 5.905773 14 10.208710 0.673278 5.905776 14 2.554978 0.673282 5.905777 14 6.381844 0.673280 5.905776 14 6.457767 0.562344 8.266493 14 2.489926 0.623224 8.286634 14 10.241809 0.721176 8.335869 14 10.278044 7.223384 8.198842 14 6.249761 7.286178 8.232194 14 14.029013 7.191430 8.224209 14 8.200196 3.861110 8.251735 14 4.381648 3.905131 8.221159 14 12.253260 4.002374 8.267040 14 8.296847 1.679787 9.138050 14 4.491751 1.681402 8.965329 14 12.160130 1.764048 9.229425 14 12.206849 8.276625 9.012981 14 8.335753 8.309351 8.809474 14 15.983207 8.443474 9.074333 14 10.227195 4.949999 8.753743 14 6.347405 5.070177 8.980427 14 14.124285 5.078100 9.187135 14 8.198270 1.612705 11.504625 14 4.447115 1.565641 11.337323 14 11.932345 1.826081 11.689430 14 12.336901 8.371221 11.319654 14 8.349733 8.385997 11.238823 14 16.005569 8.431468 11.406789 14 10.340438 5.099948 11.184116 14 6.234224 5.038850 11.272638 14 14.014838 5.078033 11.647477 14 9.939532 3.049341 12.165248 14 2.530601 2.758251 12.010279 14 6.279720 2.874026 12.161980 14 12.016565 6.205025 12.317374 14 4.484290 6.198924 12.307960 14 8.335880 6.084142 11.790571 14 14.086208 9.400551 12.397359 14 6.482959 9.510974 12.185801 14 10.279832 9.396581 12.118478 14 9.420460 8.633756 14.163801 14 6.917968 9.127335 14.437291 14 7.488171 6.606355 13.973253 14 5.349943 5.745855 14.533117 14 11.171818 5.566739 14.406596 14 6.111166 3.443873 14.386067 14 10.278801 3.342095 14.495637 14 5.789431 7.558754 16.078943 14 8.215498 4.512078 14.866742 14 10.163779 7.176973 15.701840 14 8.020611 6.250852 16.379894 14 6.650992 6.362453 25.172100 14 8.408006 7.411540 24.045392 14 5.943863 7.927323 26.861689 14 8.436247 7.869943 26.510258 14 9.344560 5.342573 24.474192 14 2.454278 1.406781 27.434303 14 10.274582 4.436088 26.405292 14 6.526885 4.456889 26.729838 14 4.323224 0.053354 27.330683 14 8.483217 5.689209 27.420464 14 11.798592 0.461573 27.361511 14 10.970607 2.622520 27.740629 14 2.925216 3.757263 27.480658 14 5.398344 2.487309 27.707984 14 12.272005 4.964919 27.597369 14 4.496660 5.732593 27.391309 14 2.449370 2.935524 29.747838 14 6.202404 2.831286 29.965946 14 11.963743 6.067156 29.741882 14 4.532509 6.100064 29.650610 14 8.260472 6.141939 29.807418 14 13.887596 9.532287 30.082964 14 6.300096 9.572719 29.644159 14 9.951562 9.542326 29.742394 14 10.035114 2.803057 29.783765 14 6.141070 0.565210 30.787121 14 2.393009 0.749100 30.561546 14 10.177318 0.649939 30.602728 14 10.112349 7.322814 30.461278 14 6.298272 7.342569 30.561818 14 13.967636 7.186548 30.350004 14 8.237017 3.878769 30.656417 14 4.239066 4.029567 30.613603 14 11.957320 3.898673 30.633093 14 6.044351 0.668587 33.065468 14 2.277508 0.677506 32.944140 14 12.144571 3.990336 32.931205 14 10.082583 7.291166 32.860103 14 4.286049 3.972692 32.961961 14 8.207692 3.959686 32.968733 14 10.158503 0.651283 32.964739 14 13.959911 7.333081 32.893327 14 6.348458 7.440489 32.915307 14 13.936527 5.088262 33.738133 14 6.278297 5.237025 33.646332 14 10.082957 5.084972 33.755007 14 15.939392 8.352753 33.798912 14 4.126331 1.863579 33.845640 14 8.122978 1.606509 33.789156 14 11.932219 1.872673 33.743392 14 8.245263 8.387061 33.825605 14 11.977637 8.303540 33.800746 14 14.035570 5.092164 36.105780 14 6.381843 5.092164 36.105780 14 10.208710 5.092164 36.105780 14 15.949000 8.406323 36.105780 14 8.295274 8.406323 36.105780 14 12.122140 8.406323 36.105780 14 12.122140 1.778004 36.105780 14 4.468412 1.778004 36.105780 14 8.295274 1.778004 36.105780 14 6.381844 9.511044 36.886920 14 12.122140 6.196884 36.886920 14 6.381844 2.882725 36.886920 14 14.035570 9.511044 36.886920 14 10.208710 9.511044 36.886920 14 4.468412 6.196884 36.886920 14 2.554982 2.882725 36.886920 14 8.295275 6.196884 36.886920 14 10.208710 2.882725 36.886920 14 6.381844 9.511044 39.230400 14 4.468413 6.196884 39.230400 14 10.208710 2.882725 39.230400 14 2.554982 2.882725 39.230400 14 12.122140 6.196884 39.230400 14 6.381844 2.882725 39.230400 14 8.295280 6.196884 39.230400 14 14.035570 9.511044 39.230400 14 10.208710 9.511044 39.230400 14 12.122140 3.987445 40.011540 14 6.381844 7.301604 40.011540 14 8.295280 3.987445 40.011540 14 14.035570 7.301604 40.011540 14 4.468413 3.987445 40.011540 14 10.208710 7.301604 40.011540 14 2.554982 0.673285 40.011540 14 6.381844 0.673285 40.011540 14 10.208710 0.673285 40.011540 6 5.464675 2.614375 17.196632 6 5.580610 1.896157 18.510282 6 5.538254 2.817183 19.767488 6 6.335293 2.162671 21.014257 6 6.632149 3.288661 22.053126 6 8.095147 3.828807 21.851587 1 14.050754 5.180268 0.579614 1 6.168489 5.373978 0.607880 1 10.283393 5.084615 0.419580 1 15.840428 8.480122 0.464974 1 7.923729 8.557894 0.532759 1 12.026119 8.421209 0.568172 1 12.123136 1.683164 0.490591 1 4.600275 1.622073 0.488324 1 8.217560 1.809050 0.424838 1 4.376817 2.992567 17.164814 1 6.233267 3.428015 17.222787 1 6.562980 1.387318 18.486975 1 4.817545 1.061324 18.567031 1 5.899175 3.825192 19.520615 1 4.435624 3.011100 20.050802 1 7.247333 1.675093 20.760714 1 5.680468 1.406719 21.438865 1 6.507419 2.880024 23.076774 1 5.897283 4.034385 21.898055 1 8.017499 4.874542 21.681650 1 8.578838 3.392025 20.939759 1 11.978565 3.965525 41.523852 1 8.180949 4.205506 41.507942 1 14.023410 7.358524 41.552917 1 6.374744 7.401046 41.547577 1 4.194884 3.758527 41.415192 1 10.038168 7.106598 41.493557 1 2.785250 0.802128 41.490000 1 6.117262 0.689851 41.508232 1 10.256676 0.665796 41.591849 _______________________________________________________________________________ 19. Fig. S6, d= 32.2, unterminated tipped surfcaes MD E= -1110.7794 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 50 NGY= 50 NGZ= 280 NGXF= 72 NGYF= 72 NGZF= 420 16 8.287065 1.808893 16.425520 16 7.361871 3.542907 25.586711 14 8.295274 1.777998 2.000000 14 4.468412 1.778000 2.000000 14 12.122140 1.777996 2.000000 14 12.122140 8.406315 2.000000 14 8.295277 8.406317 2.000000 14 15.949000 8.406313 2.000000 14 10.208710 5.092157 2.000000 14 6.381844 5.092159 2.000000 14 14.035570 5.092155 2.000000 14 10.208710 9.511036 2.781150 14 6.381847 9.511038 2.781150 14 14.035570 9.511034 2.781150 14 8.295276 6.196878 2.781150 14 4.468414 6.196880 2.781150 14 12.122140 6.196876 2.781150 14 6.381843 2.882719 2.781150 14 2.554981 2.882721 2.781150 14 10.208710 2.882717 2.781150 14 10.208710 9.511037 5.124617 14 6.381847 9.511039 5.124618 14 14.035570 9.511035 5.124617 14 8.295277 6.196879 5.124619 14 4.468415 6.196881 5.124619 14 12.122140 6.196877 5.124618 14 6.381844 2.882720 5.124620 14 2.554982 2.882722 5.124621 14 10.208710 2.882718 5.124620 14 12.122140 3.987437 5.905774 14 4.468410 3.987441 5.905775 14 8.295272 3.987439 5.905775 14 14.035570 7.301595 5.905773 14 6.381843 7.301599 5.905774 14 10.208710 7.301597 5.905773 14 10.208710 0.673278 5.905776 14 2.554978 0.673282 5.905777 14 6.381844 0.673280 5.905776 14 6.230039 0.545177 8.270303 14 2.580293 0.539948 8.298617 14 10.229901 0.641455 8.187078 14 10.206497 7.269376 8.164913 14 6.326036 7.106823 8.236026 14 14.022456 7.197386 8.226021 14 8.288678 3.862952 8.178448 14 4.390378 3.775671 8.269514 14 12.113654 3.952726 8.239100 14 8.243916 1.688898 8.899134 14 4.403889 1.585473 9.221957 14 12.234574 1.740280 9.030643 14 12.140414 8.313345 9.066039 14 8.263109 8.180290 8.869806 14 15.997355 8.377925 9.008316 14 10.237616 5.014750 8.760562 14 6.263150 4.878813 8.919322 14 14.049111 5.050464 8.962297 14 8.318033 1.743854 11.246137 14 4.364410 1.671306 11.665478 14 12.407421 1.755233 11.452964 14 12.108573 8.277348 11.492298 14 8.243583 8.348819 11.149396 14 15.952459 8.297978 11.447510 14 10.284657 5.017012 11.048822 14 6.342863 4.993694 11.194643 14 14.064016 4.750743 11.297595 14 10.292048 2.797411 12.026117 14 2.549105 2.786851 12.688473 14 6.362142 2.791334 12.128346 14 12.156632 5.995127 12.048027 14 4.392281 6.059997 12.091295 14 8.349854 6.133412 11.688890 14 14.039148 9.516011 12.107599 14 6.500464 9.376501 12.073899 14 10.179284 9.297016 12.210883 14 9.783339 8.056237 14.277970 14 7.363000 8.556108 14.230950 14 8.896903 5.900831 13.989955 14 5.518086 6.059620 14.227209 14 11.444464 5.812475 14.316671 14 6.780781 4.173663 13.988299 14 10.241751 3.819986 14.109644 14 6.279091 7.327707 16.057002 14 8.381268 3.772839 15.635922 14 10.709921 7.161659 16.342903 14 8.414955 5.972488 16.323361 14 7.400541 7.719807 28.609413 14 7.475780 7.235403 26.248952 14 9.716595 7.939369 29.192039 14 9.436728 6.372409 27.342490 14 6.553113 5.168919 26.662886 14 2.593259 1.503166 28.454402 14 10.149028 4.543637 28.565092 14 6.248694 4.482759 28.872381 14 4.261258 0.335860 29.632800 14 8.258450 5.546905 29.663913 14 12.175185 0.797638 29.695940 14 10.510962 2.520511 29.718055 14 2.686255 3.565520 29.826558 14 5.545840 2.430891 29.660392 14 12.107238 4.775435 29.686493 14 4.179610 5.463181 29.506395 14 2.480110 2.851287 32.035801 14 6.236967 2.673689 31.871714 14 12.085411 5.892138 31.871228 14 4.415577 5.981037 31.790070 14 8.326587 6.018014 31.908676 14 13.994124 9.425655 31.868576 14 6.373443 9.436398 31.853852 14 10.208724 9.412173 31.950877 14 10.010475 2.699964 32.113238 14 6.364887 0.484303 32.748514 14 2.528280 0.589482 32.699744 14 10.134197 0.401729 32.715605 14 10.269635 7.168648 32.524576 14 6.465378 7.247071 32.446705 14 13.989511 7.059987 32.582456 14 8.086275 3.844602 32.686757 14 4.405972 3.893451 32.807657 14 12.076819 3.763453 32.832679 14 6.341193 0.589158 35.205474 14 2.520056 0.734461 34.982167 14 12.013867 4.028616 35.195050 14 10.117738 7.252625 34.940381 14 4.487784 4.058149 35.081577 14 8.204550 3.789439 34.976467 14 10.033225 0.585334 35.067913 14 13.994570 7.296361 34.966590 14 6.386609 7.390925 34.786701 14 14.077520 5.057257 35.758605 14 6.428046 5.184283 35.735032 14 10.080140 5.013925 35.747023 14 15.969559 8.375546 35.811383 14 4.415040 1.809390 35.817824 14 8.199881 1.698943 35.824275 14 12.073517 1.765898 35.771805 14 8.275142 8.439549 35.712777 14 12.025021 8.224921 35.789051 14 14.035570 5.092164 38.105780 14 6.381843 5.092164 38.105780 14 10.208710 5.092164 38.105780 14 15.949000 8.406323 38.105780 14 8.295274 8.406323 38.105780 14 12.122140 8.406323 38.105780 14 12.122140 1.778004 38.105780 14 4.468412 1.778004 38.105780 14 8.295274 1.778004 38.105780 14 6.381844 9.511044 38.886920 14 12.122140 6.196884 38.886920 14 6.381844 2.882725 38.886920 14 14.035570 9.511044 38.886920 14 10.208710 9.511044 38.886920 14 4.468412 6.196884 38.886920 14 2.554982 2.882725 38.886920 14 8.295275 6.196884 38.886920 14 10.208710 2.882725 38.886920 14 6.381844 9.511044 41.230400 14 4.468413 6.196884 41.230400 14 10.208710 2.882725 41.230400 14 2.554982 2.882725 41.230400 14 12.122140 6.196884 41.230400 14 6.381844 2.882725 41.230400 14 8.295280 6.196884 41.230400 14 14.035570 9.511044 41.230400 14 10.208710 9.511044 41.230400 14 12.122140 3.987445 42.011540 14 6.381844 7.301604 42.011540 14 8.295280 3.987445 42.011540 14 14.035570 7.301604 42.011540 14 4.468413 3.987445 42.011540 14 10.208710 7.301604 42.011540 14 2.554982 0.673285 42.011540 14 6.381844 0.673285 42.011540 14 10.208710 0.673285 42.011540 6 7.526549 1.920784 18.066302 6 8.157789 2.884313 19.124546 6 7.413858 2.587719 20.449974 6 7.794669 3.584683 21.584746 6 7.367992 3.197654 22.952095 6 7.875502 4.176795 23.956437 1 14.079124 5.238311 0.483662 1 6.490881 5.095822 0.543382 1 10.235509 4.824986 0.487336 1 15.948238 8.349621 0.506194 1 8.453984 8.723031 0.446824 1 12.234328 8.345172 0.460687 1 12.039487 1.662478 0.428577 1 4.437251 1.803525 0.531841 1 8.229824 1.732429 0.558011 1 7.586771 0.859493 18.325029 1 6.468300 2.166900 17.918770 1 7.989228 3.926962 18.724642 1 9.257645 2.748544 19.292248 1 6.311824 2.656068 20.334244 1 7.564598 1.545340 20.800065 1 7.433223 4.586478 21.310834 1 8.894092 3.677945 21.633209 1 7.771149 2.154980 23.258703 1 6.213984 3.104260 22.928352 1 7.522054 5.299934 23.863002 1 9.015135 4.178892 23.935759 1 12.399823 3.757247 43.487694 1 8.160630 4.010127 43.501355 1 14.093219 7.192862 43.539299 1 6.272376 7.191657 43.497272 1 4.630529 3.893414 43.467264 1 10.396344 7.293630 43.489526 1 2.530640 0.691523 43.455859 1 6.412347 0.515038 43.545754 1 10.342191 0.441147 43.533295 _______________________________________________________________________________ 20. Fig. 5, d= 34.2, unterminated tipped surfcaes MD E=-1109.9635 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 50 NGY= 50 NGZ= 280 NGXF= 72 NGYF= 72 NGZF= 420 16 9.091627 2.722623 18.095084 16 8.384566 1.457475 27.669333 14 8.295274 1.777998 2.000000 14 4.468412 1.778000 2.000000 14 12.122140 1.777996 2.000000 14 12.122140 8.406315 2.000000 14 8.295277 8.406317 2.000000 14 15.949000 8.406313 2.000000 14 10.208710 5.092157 2.000000 14 6.381844 5.092159 2.000000 14 14.035570 5.092155 2.000000 14 10.208710 9.511036 2.781150 14 6.381847 9.511038 2.781150 14 14.035570 9.511034 2.781150 14 8.295276 6.196878 2.781150 14 4.468414 6.196880 2.781150 14 12.122140 6.196876 2.781150 14 6.381843 2.882719 2.781150 14 2.554981 2.882721 2.781150 14 10.208710 2.882717 2.781150 14 10.208710 9.511037 5.124617 14 6.381847 9.511039 5.124618 14 14.035570 9.511035 5.124617 14 8.295277 6.196879 5.124619 14 4.468415 6.196881 5.124619 14 12.122140 6.196877 5.124618 14 6.381844 2.882720 5.124620 14 2.554982 2.882722 5.124621 14 10.208710 2.882718 5.124620 14 12.122140 3.987437 5.905774 14 4.468410 3.987441 5.905775 14 8.295272 3.987439 5.905775 14 14.035570 7.301595 5.905773 14 6.381843 7.301599 5.905774 14 10.208710 7.301597 5.905773 14 10.208710 0.673278 5.905776 14 2.554978 0.673282 5.905777 14 6.381844 0.673280 5.905776 14 6.483079 0.520297 8.205520 14 2.657036 0.598860 8.325652 14 10.288352 0.652584 8.326738 14 10.408943 7.300620 8.193520 14 6.467763 7.173558 8.248998 14 14.172363 7.224944 8.281942 14 8.416930 3.823821 8.222770 14 4.521748 3.849073 8.303484 14 12.296131 3.898409 8.255837 14 8.301329 1.741792 9.156148 14 4.626493 1.587717 9.141632 14 12.213958 1.786715 9.185760 14 12.326789 8.339718 9.156408 14 8.372130 8.325004 8.959660 14 16.029506 8.357781 9.015229 14 10.344757 5.058556 8.886349 14 6.481936 4.872772 8.915474 14 14.186141 5.014668 9.213629 14 8.505775 1.503461 11.638032 14 4.763391 1.537204 11.591904 14 12.127880 1.622624 11.683701 14 12.285244 8.372251 11.502619 14 8.327138 8.312566 11.244600 14 15.889705 8.314224 11.424799 14 10.324817 4.930314 11.260653 14 6.425534 4.894991 11.192917 14 14.186749 4.851408 11.585274 14 10.262869 2.893821 12.517574 14 2.703508 2.538878 11.878389 14 6.646326 2.864716 12.276574 14 12.185824 6.078169 12.195352 14 4.727828 6.063877 12.292091 14 8.400683 6.036421 11.719268 14 14.163578 9.319442 12.730684 14 6.370551 9.234425 12.311637 14 10.215406 9.292461 12.339116 14 9.646989 8.596705 14.489628 14 7.291491 8.253969 14.409396 14 8.192349 5.766763 14.029240 14 5.592409 5.956915 14.515601 14 11.367730 6.035958 14.523282 14 6.629451 3.849035 14.538026 14 9.910559 4.133163 14.562737 14 6.041878 7.421629 16.342483 14 8.391331 3.922811 16.403832 14 10.557212 7.453077 16.419442 14 8.245455 6.241803 16.391571 14 6.918583 5.449247 28.604512 14 8.188828 4.812892 26.703278 14 8.087493 7.009043 29.932856 14 9.465380 5.561984 28.577118 14 8.427571 3.354965 28.667208 14 2.272117 1.509971 30.326969 14 9.789199 4.160365 30.748105 14 6.393840 4.120602 30.662462 14 4.002948 0.845998 31.778377 14 8.093042 5.409270 31.723905 14 11.965085 0.966192 31.934696 14 10.020182 2.147258 31.787589 14 2.307732 3.498646 31.760006 14 5.548972 2.516909 32.078941 14 11.820919 4.924342 31.711747 14 4.279020 4.892675 31.392736 14 2.409628 2.930185 34.066949 14 6.178917 2.740612 34.161885 14 12.048128 6.216662 33.740080 14 4.286235 5.993027 33.561068 14 8.146743 6.102323 33.957328 14 13.942159 9.565177 33.949445 14 6.210169 9.617954 33.847392 14 9.917116 9.580290 33.853307 14 10.101408 2.767416 33.996556 14 6.238308 0.517374 34.824448 14 2.370876 0.714748 34.720824 14 10.102017 0.638720 34.875228 14 10.121184 7.343130 34.499252 14 6.093714 7.217841 34.542324 14 13.999683 7.243633 34.538238 14 8.160349 3.949692 34.691074 14 4.323805 3.926914 34.861133 14 11.954326 4.068409 34.767540 14 6.277351 0.509065 37.112998 14 2.403705 0.886071 37.073060 14 11.982218 4.145979 37.074943 14 10.099782 7.422120 36.823878 14 4.449941 4.012316 37.194622 14 8.081104 3.988913 36.981592 14 10.132042 0.732810 37.161959 14 14.057377 7.216530 36.805419 14 6.322326 7.404152 36.961652 14 13.958744 5.154900 37.749724 14 6.328542 5.224300 37.859180 14 10.023679 5.159687 37.716330 14 15.895105 8.366860 37.751292 14 4.403918 1.779506 37.824146 14 8.090434 1.713947 37.805045 14 11.993542 1.946038 37.831373 14 8.244373 8.539727 37.756606 14 12.096513 8.322369 37.780763 14 14.035570 5.092164 40.105780 14 6.381843 5.092164 40.105780 14 10.208710 5.092164 40.105780 14 15.949000 8.406323 40.105780 14 8.295274 8.406323 40.105780 14 12.122140 8.406323 40.105780 14 12.122140 1.778004 40.105780 14 4.468412 1.778004 40.105780 14 8.295274 1.778004 40.105780 14 6.381844 9.511044 40.886920 14 12.122140 6.196884 40.886920 14 6.381844 2.882725 40.886920 14 14.035570 9.511044 40.886920 14 10.208710 9.511044 40.886920 14 4.468412 6.196884 40.886920 14 2.554982 2.882725 40.886920 14 8.295275 6.196884 40.886920 14 10.208710 2.882725 40.886920 14 6.381844 9.511044 43.230400 14 4.468413 6.196884 43.230400 14 10.208710 2.882725 43.230400 14 2.554982 2.882725 43.230400 14 12.122140 6.196884 43.230400 14 6.381844 2.882725 43.230400 14 8.295280 6.196884 43.230400 14 14.035570 9.511044 43.230400 14 10.208710 9.511044 43.230400 14 12.122140 3.987445 44.011540 14 6.381844 7.301604 44.011540 14 8.295280 3.987445 44.011540 14 14.035570 7.301604 44.011540 14 4.468413 3.987445 44.011540 14 10.208710 7.301604 44.011540 14 2.554982 0.673285 44.011540 14 6.381844 0.673285 44.011540 14 10.208710 0.673285 44.011540 6 8.297601 3.126271 19.741782 6 8.931231 2.390519 20.949340 6 8.154021 2.515065 22.302389 6 8.917030 1.813957 23.425643 6 8.165542 1.724443 24.718342 6 9.102187 1.772010 25.940413 1 13.901638 4.921064 0.457691 1 6.519314 5.157023 0.491391 1 10.281816 5.383971 0.570383 1 15.989365 8.305416 0.493152 1 8.272533 8.692834 0.575771 1 12.236094 8.359643 0.495751 1 11.962258 1.744277 0.526633 1 4.240356 1.880814 0.482569 1 8.271751 1.735142 0.533858 1 7.237988 2.820825 19.664203 1 8.490611 4.258648 19.865321 1 9.983274 2.638051 21.183887 1 8.965479 1.384366 20.645533 1 8.014087 3.614373 22.573676 1 7.063961 2.140135 22.239467 1 9.869770 2.291056 23.735163 1 9.180865 0.844747 22.963293 1 7.563239 0.831533 24.676287 1 7.525313 2.596512 24.756950 1 9.590718 2.723647 26.083153 1 15.598020 10.972968 25.942404 1 11.961110 4.004617 45.514164 1 8.271442 3.985887 45.547341 1 13.814210 7.340089 45.527539 1 6.405216 7.496166 45.508701 1 4.443516 4.065508 45.480141 1 10.021973 7.470729 45.509129 1 2.663956 0.881236 45.465431 1 6.383096 0.640478 45.487658 1 10.137682 0.904317 45.464028 _______________________________________________________________________________ 21. Fig. S6, d= 36.2, unterminated tipped surfcaes MD E=-1110.2868 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 50 NGY= 50 NGZ= 280 NGXF= 72 NGYF= 72 NGZF= 420 16 8.145757 2.558869 17.686924 16 8.635608 5.352946 26.692012 14 8.295277 1.778004 2.000000 14 4.468415 1.778004 2.000000 14 12.122140 1.778004 2.000000 14 12.122140 8.406323 2.000000 14 8.295277 8.406323 2.000000 14 15.949000 8.406323 2.000000 14 10.208710 5.092164 2.000000 14 6.381846 5.092164 2.000000 14 14.035570 5.092164 2.000000 14 10.208710 9.511043 2.781150 14 6.381846 9.511043 2.781150 14 14.035570 9.511043 2.781150 14 8.295277 6.196884 2.781150 14 4.468415 6.196884 2.781150 14 12.122140 6.196884 2.781150 14 6.381846 2.882724 2.781150 14 2.554984 2.882724 2.781150 14 10.208710 2.882724 2.781150 14 10.208710 9.511043 5.124620 14 6.381846 9.511043 5.124620 14 14.035570 9.511043 5.124620 14 8.295277 6.196884 5.124620 14 4.468415 6.196884 5.124620 14 12.122140 6.196884 5.124620 14 6.381846 2.882724 5.124620 14 2.554984 2.882724 5.124620 14 10.208710 2.882724 5.124620 14 12.122140 3.987444 5.905775 14 4.468412 3.987444 5.905775 14 8.295274 3.987444 5.905775 14 14.035570 7.301603 5.905775 14 6.381843 7.301603 5.905775 14 10.208710 7.301603 5.905775 14 10.208710 0.673284 5.905775 14 2.554981 0.673284 5.905775 14 6.381847 0.673284 5.905775 14 6.310796 0.656368 8.370077 14 2.579151 0.752284 8.215480 14 10.205331 0.672968 8.243094 14 10.311404 7.256220 8.218413 14 6.460960 7.251326 8.267604 14 14.202989 7.233958 8.322118 14 8.401965 4.057669 8.226130 14 4.563613 3.879616 8.342382 14 12.293486 3.942682 8.224247 14 8.242334 1.836483 9.092921 14 4.530416 1.778622 9.202764 14 12.173903 1.796149 9.067703 14 12.269394 8.329596 9.098648 14 8.436151 8.424412 8.865038 14 16.167639 8.407181 9.131610 14 10.323771 5.050370 8.965786 14 6.426739 5.073914 8.961546 14 14.166577 5.044348 9.145072 14 8.365128 1.867378 11.471797 14 4.465968 1.817525 11.624402 14 12.399513 1.858370 11.545966 14 12.117326 8.270936 11.382244 14 8.432555 8.457044 11.125735 14 15.990463 8.380284 11.621442 14 10.341549 5.072574 11.308410 14 6.310729 5.099680 11.260111 14 14.135695 4.997155 11.619758 14 10.337700 2.874089 12.305488 14 2.613224 2.803500 12.760248 14 6.423687 2.936036 12.096011 14 12.185097 6.108546 12.321717 14 4.593867 6.182821 12.361138 14 8.344587 6.132188 11.654378 14 14.043640 9.515151 11.419885 14 6.584349 9.526212 12.211178 14 10.267405 9.437981 12.285710 14 9.687801 8.678590 14.521676 14 7.295727 8.547936 14.346632 14 7.908106 6.030981 13.940311 14 5.568685 6.040374 14.604627 14 11.101384 6.121173 14.436214 14 6.493776 3.898282 14.378706 14 9.588040 4.219445 14.229225 14 6.222371 7.732223 16.428381 14 8.145604 3.987992 16.161162 14 10.615877 7.340471 16.397012 14 8.340473 6.451793 16.285082 14 6.630065 5.709911 30.139861 14 8.198840 4.795444 28.696049 14 7.624703 7.492627 31.538466 14 9.220139 6.030413 30.352783 14 8.005122 3.680989 30.723442 14 2.313111 1.488544 32.396704 14 9.745887 4.528540 32.483372 14 6.114319 4.488541 32.294541 14 3.889796 1.011238 33.944671 14 7.815271 5.657781 33.251875 14 0.474978 1.129493 33.795528 14 10.028889 2.569371 33.663817 14 2.219120 3.711930 33.564168 14 5.493596 2.901233 33.898783 14 11.696773 5.113761 33.551225 14 4.200335 4.902722 33.633168 14 2.468287 2.964099 35.924749 14 6.103912 2.943677 36.123212 14 11.787626 5.974368 35.718269 14 4.132523 6.146961 35.751599 14 7.913473 6.139222 35.626144 14 13.714687 9.558694 35.560777 14 6.133715 9.603387 35.729016 14 10.076084 9.486234 35.809567 14 9.989922 2.764847 35.963421 14 6.268404 0.701848 36.682052 14 2.393497 0.586200 36.637512 14 9.903970 0.477705 36.673030 14 9.916368 7.181389 36.443388 14 6.043368 7.381452 36.423171 14 13.788230 7.380267 36.442220 14 8.132307 3.974805 36.592783 14 4.225629 4.073838 36.849676 14 11.921930 3.833486 36.702796 14 6.347318 0.661924 39.007854 14 2.604585 0.643571 39.048369 14 11.949532 3.868338 38.994621 14 10.062526 7.230674 38.858913 14 4.156413 4.063866 39.080298 14 8.176980 4.121993 38.884029 14 10.079164 0.689355 39.054688 14 13.871945 7.318746 38.883289 14 6.214265 7.379484 38.948086 14 13.751597 5.120603 39.828530 14 6.201195 5.130443 39.831786 14 10.130389 5.118711 39.707492 14 15.806406 8.405573 39.828947 14 4.392456 1.830550 39.789965 14 8.220051 1.951299 39.738348 14 12.135750 1.610354 39.793588 14 8.276720 8.313971 39.792885 14 11.988169 8.404766 39.740089 14 14.035570 5.092164 42.105780 14 6.381843 5.092164 42.105780 14 10.208710 5.092164 42.105780 14 15.949000 8.406323 42.105780 14 8.295274 8.406323 42.105780 14 12.122140 8.406323 42.105780 14 12.122140 1.778004 42.105780 14 4.468412 1.778004 42.105780 14 8.295274 1.778004 42.105780 14 6.381844 9.511044 42.886920 14 12.122140 6.196884 42.886920 14 6.381844 2.882725 42.886920 14 14.035570 9.511044 42.886920 14 10.208710 9.511044 42.886920 14 4.468412 6.196884 42.886920 14 2.554982 2.882725 42.886920 14 8.295275 6.196884 42.886920 14 10.208710 2.882725 42.886920 14 6.381844 9.511044 45.230400 14 4.468413 6.196884 45.230400 14 10.208710 2.882725 45.230400 14 2.554982 2.882725 45.230400 14 12.122140 6.196884 45.230400 14 6.381844 2.882725 45.230400 14 8.295280 6.196884 45.230400 14 14.035570 9.511044 45.230400 14 10.208710 9.511044 45.230400 14 12.122140 3.987445 46.011540 14 6.381844 7.301604 46.011540 14 8.295280 3.987445 46.011540 14 14.035570 7.301604 46.011540 14 4.468413 3.987445 46.011540 14 10.208710 7.301604 46.011540 14 2.554982 0.673285 46.011540 14 6.381844 0.673285 46.011540 14 10.208710 0.673285 46.011540 6 8.797629 3.444353 19.111721 6 8.089502 3.163529 20.424503 6 8.583814 3.956713 21.619729 6 7.892123 3.684861 22.961853 6 8.611480 4.396954 24.086359 6 7.784455 4.339743 25.391606 1 14.032729 5.125873 0.494216 1 6.418703 5.139689 0.434999 1 10.348341 5.063035 0.441205 1 15.983470 8.432261 0.442917 1 8.336486 8.425959 0.414475 1 12.130123 8.363770 0.462651 1 12.216465 1.907036 0.463636 1 4.487147 1.717813 0.541462 1 8.405387 1.786300 0.510612 1 8.898910 4.516263 18.820151 1 9.915238 3.176736 19.144605 1 8.120165 2.048123 20.554643 1 7.048001 3.405734 20.270374 1 9.657804 3.662491 21.719227 1 8.559503 5.055016 21.254517 1 7.841719 2.604388 23.171716 1 6.851645 4.100814 22.925014 1 9.014495 5.422636 23.886488 1 9.611311 3.858922 24.407782 1 7.733107 3.248266 25.782315 1 6.752647 4.846706 25.208217 1 12.063312 4.080970 47.482770 1 8.449666 3.835286 47.466687 1 14.043206 7.406182 47.525872 1 6.280584 7.432338 47.535303 1 4.543860 4.007912 47.585688 1 10.414202 7.317585 47.506921 1 2.530919 0.636136 47.517137 1 6.567838 0.600492 47.530645 1 10.258971 0.615002 47.508389 _______________________________________________________________________________ 22. Fig. S6, d= 36.2, unterminated tipped surfcaes MD E=-1109.6437 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 50 NGY= 50 NGZ= 280 NGXF= 72 NGYF= 72 NGZF= 420 16 8.820278 2.439690 17.803286 16 8.856480 5.547690 26.651279 14 8.295277 1.778004 2.000000 14 4.468415 1.778004 2.000000 14 12.122140 1.778004 2.000000 14 12.122140 8.406323 2.000000 14 8.295277 8.406323 2.000000 14 15.949000 8.406323 2.000000 14 10.208710 5.092164 2.000000 14 6.381846 5.092164 2.000000 14 14.035570 5.092164 2.000000 14 10.208710 9.511043 2.781150 14 6.381846 9.511043 2.781150 14 14.035570 9.511043 2.781150 14 8.295277 6.196884 2.781150 14 4.468415 6.196884 2.781150 14 12.122140 6.196884 2.781150 14 6.381846 2.882724 2.781150 14 2.554984 2.882724 2.781150 14 10.208710 2.882724 2.781150 14 10.208710 9.511043 5.124620 14 6.381846 9.511043 5.124620 14 14.035570 9.511043 5.124620 14 8.295277 6.196884 5.124620 14 4.468415 6.196884 5.124620 14 12.122140 6.196884 5.124620 14 6.381846 2.882724 5.124620 14 2.554984 2.882724 5.124620 14 10.208710 2.882724 5.124620 14 12.122140 3.987444 5.905775 14 4.468412 3.987444 5.905775 14 8.295274 3.987444 5.905775 14 14.035570 7.301603 5.905775 14 6.381843 7.301603 5.905775 14 10.208710 7.301603 5.905775 14 10.208710 0.673284 5.905775 14 2.554981 0.673284 5.905775 14 6.381847 0.673284 5.905775 14 6.460245 0.740103 8.350045 14 2.766076 0.665084 8.329185 14 10.396301 0.684392 8.235033 14 10.430165 7.390338 8.259175 14 6.505851 7.336486 8.272831 14 14.238894 7.314736 8.284213 14 8.482032 4.002071 8.191359 14 4.609359 3.907498 8.278391 14 12.260897 4.076054 8.195748 14 8.544942 1.779376 9.089876 14 4.621293 1.730334 9.212100 14 12.233724 1.885270 9.030943 14 12.342161 8.472530 9.006776 14 8.466896 8.403810 8.993354 14 16.201181 8.469252 9.177167 14 10.348561 5.114287 8.885886 14 6.538147 5.071525 8.910899 14 14.196856 5.120346 9.062486 14 8.521414 1.806922 11.534431 14 4.503002 1.818962 11.486723 14 12.337285 1.674479 11.432368 14 12.104171 8.315879 11.384220 14 8.429888 8.280336 11.247000 14 16.127973 8.230252 11.614552 14 10.383620 4.842165 11.162473 14 6.418219 4.853719 11.166086 14 14.120954 4.878751 11.462808 14 10.498406 2.816896 12.330849 14 2.625786 2.764060 12.630293 14 6.485208 2.829902 12.307501 14 12.165729 6.088282 12.175227 14 4.588029 5.992808 12.246936 14 8.440316 5.965707 11.606230 14 14.110391 9.412584 11.882196 14 6.616041 9.272089 12.206139 14 10.240965 9.454059 12.278478 14 9.364678 8.457244 14.382676 14 6.928157 8.266976 14.301741 14 8.168752 5.974253 13.905243 14 5.536436 5.852135 14.414715 14 10.871100 6.090183 14.349840 14 6.890234 3.894954 14.394085 14 9.733810 4.013341 14.370352 14 5.905610 7.512620 16.267888 14 8.471891 3.896419 16.273470 14 10.392344 7.341454 16.321903 14 8.154155 6.275431 16.397055 14 7.112603 5.564733 30.103078 14 8.641467 4.819532 28.595200 14 8.132949 7.353332 31.411638 14 9.713184 5.814894 30.367100 14 8.449358 3.337034 30.532841 14 2.515972 1.120918 32.347631 14 9.942489 4.406822 32.398764 14 6.273341 4.469535 32.325171 14 4.274842 0.779228 33.702956 14 8.081822 5.659016 33.220587 14 0.645657 0.743133 33.655974 14 10.793832 2.741065 33.765911 14 2.241289 3.334169 33.642534 14 6.100708 2.318283 33.566171 14 11.983501 4.956416 33.375091 14 4.253360 4.572413 33.531261 14 2.249495 2.984216 35.922897 14 6.233039 2.705224 35.987946 14 12.098102 6.141374 35.562868 14 4.307602 6.016167 35.553610 14 8.223467 6.190974 35.626352 14 13.731118 9.626534 35.404972 14 5.965231 9.544860 35.734694 14 10.033324 9.602706 35.872883 14 10.083428 2.842037 35.983769 14 6.303104 0.491806 36.819528 14 2.196104 0.695039 36.480124 14 9.793082 0.610029 36.653538 14 10.267139 7.226691 36.412467 14 6.160279 7.273759 36.333060 14 13.994773 7.469065 36.289097 14 8.071414 3.983979 36.492059 14 4.433406 3.973927 36.743750 14 11.898333 4.117107 36.674155 14 6.140729 0.521346 39.058661 14 2.218900 0.596812 38.873664 14 11.980952 3.979426 39.012099 14 10.074727 7.193030 38.855887 14 4.412761 4.019553 39.062373 14 8.289100 3.863908 38.831544 14 9.976061 0.553659 38.971566 14 13.937294 7.274878 38.800396 14 6.271140 7.149495 38.713370 14 14.004298 5.120180 39.701027 14 6.444555 5.022255 39.717180 14 10.092914 5.092651 39.811257 14 15.885982 8.273196 39.680022 14 4.152082 1.813319 39.743991 14 8.105415 1.662972 39.712861 14 11.895378 1.794275 39.748361 14 8.161917 8.316416 39.694673 14 11.959743 8.280062 39.729110 14 14.035570 5.092164 42.105780 14 6.381843 5.092164 42.105780 14 10.208710 5.092164 42.105780 14 15.949000 8.406323 42.105780 14 8.295274 8.406323 42.105780 14 12.122140 8.406323 42.105780 14 12.122140 1.778004 42.105780 14 4.468412 1.778004 42.105780 14 8.295274 1.778004 42.105780 14 6.381844 9.511044 42.886920 14 12.122140 6.196884 42.886920 14 6.381844 2.882725 42.886920 14 14.035570 9.511044 42.886920 14 10.208710 9.511044 42.886920 14 4.468412 6.196884 42.886920 14 2.554982 2.882725 42.886920 14 8.295275 6.196884 42.886920 14 10.208710 2.882725 42.886920 14 6.381844 9.511044 45.230400 14 4.468413 6.196884 45.230400 14 10.208710 2.882725 45.230400 14 2.554982 2.882725 45.230400 14 12.122140 6.196884 45.230400 14 6.381844 2.882725 45.230400 14 8.295280 6.196884 45.230400 14 14.035570 9.511044 45.230400 14 10.208710 9.511044 45.230400 14 12.122140 3.987445 46.011540 14 6.381844 7.301604 46.011540 14 8.295280 3.987445 46.011540 14 14.035570 7.301604 46.011540 14 4.468413 3.987445 46.011540 14 10.208710 7.301604 46.011540 14 2.554982 0.673285 46.011540 14 6.381844 0.673285 46.011540 14 10.208710 0.673285 46.011540 6 8.250871 3.525796 19.200840 6 8.997020 3.295156 20.528305 6 8.774191 4.443262 21.508156 6 9.291994 4.022346 22.854453 6 9.410732 5.033082 23.981440 6 9.173389 4.281939 25.338963 1 14.158219 5.076531 0.513068 1 6.543819 4.994069 0.472446 1 10.146526 5.130466 0.415853 1 16.116055 8.602359 0.584680 1 8.211639 8.373996 0.428881 1 12.001361 8.214345 0.489367 1 12.050757 1.711540 0.479109 1 4.553928 1.745266 0.521449 1 8.348271 1.676540 0.492504 1 7.163516 3.305837 19.285227 1 8.389039 4.551743 18.969766 1 10.121997 3.248490 20.237502 1 8.703268 2.272254 20.942441 1 9.274690 5.353308 21.140585 1 7.620387 4.567690 21.640458 1 10.309918 3.586401 22.681470 1 8.694690 3.133776 23.123852 1 8.664290 5.845619 23.804802 1 10.391591 5.464054 24.035588 1 9.960167 3.686634 25.609060 1 8.286086 3.534758 25.234685 1 12.237861 3.805982 47.447536 1 8.465800 3.875989 47.497734 1 13.744861 7.122264 47.481030 1 6.306102 7.207449 47.545649 1 4.495072 4.137075 47.559814 1 10.398412 7.322284 47.483406 1 2.573435 0.523130 47.532342 1 6.282123 0.801337 47.539697 1 10.130329 0.493157 47.447137 _______________________________________________________________________________ 23. Fig. S6, d= 37.2, MD REDUCTION E=-1112.5866 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 50 NGY= 50 NGZ= 280 NGXF= 72 NGYF= 72 NGZF= 420 16 8.018374 3.192288 18.311389 16 9.475523 5.387922 27.463465 14 8.295277 1.778004 2.000000 14 4.468415 1.778004 2.000000 14 12.122139 1.778004 2.000000 14 12.122140 8.406323 2.000000 14 8.295277 8.406323 2.000000 14 15.949001 8.406323 2.000000 14 10.208710 5.092164 2.000000 14 6.381846 5.092164 2.000000 14 14.035570 5.092164 2.000000 14 10.208710 9.511043 2.781150 14 6.381846 9.511043 2.781150 14 14.035570 9.511043 2.781150 14 8.295277 6.196884 2.781150 14 4.468415 6.196884 2.781150 14 12.122140 6.196884 2.781150 14 6.381846 2.882724 2.781150 14 2.554984 2.882724 2.781150 14 10.208710 2.882724 2.781150 14 10.208710 9.511043 5.124620 14 6.381846 9.511043 5.124620 14 14.035570 9.511043 5.124620 14 8.295277 6.196884 5.124620 14 4.468415 6.196884 5.124620 14 12.122140 6.196884 5.124620 14 6.381846 2.882724 5.124620 14 2.554984 2.882724 5.124620 14 10.208710 2.882724 5.124620 14 12.122140 3.987444 5.905775 14 4.468412 3.987444 5.905775 14 8.295274 3.987444 5.905775 14 14.035570 7.301603 5.905775 14 6.381843 7.301603 5.905775 14 10.208710 7.301603 5.905775 14 10.208707 0.673284 5.905775 14 2.554981 0.673284 5.905775 14 6.381847 0.673284 5.905775 14 6.361183 0.681811 8.320907 14 2.535731 0.718767 8.310541 14 10.198566 0.705571 8.333879 14 10.201254 7.261382 8.249013 14 6.337851 7.314463 8.249520 14 14.019941 7.266706 8.303782 14 8.241778 3.984466 8.271422 14 4.380842 3.969819 8.292578 14 12.142949 3.948425 8.303929 14 8.271625 1.801443 9.164037 14 4.467877 1.790785 9.193478 14 12.096254 1.783993 9.253770 14 12.098870 8.388467 9.052601 14 8.284763 8.412400 8.931479 14 15.915304 8.416139 9.080026 14 10.204357 5.040756 9.007526 14 6.300941 5.091013 8.995930 14 13.998840 5.094024 9.243098 14 8.320905 1.920790 11.596343 14 4.416734 1.924552 11.619178 14 12.193594 1.952860 11.705051 14 12.095739 8.413123 11.421547 14 8.266199 8.554662 11.233775 14 15.965403 8.407552 11.454477 14 10.224481 5.142027 11.341839 14 6.325057 5.146406 11.327264 14 14.044136 5.001064 11.694077 14 10.193285 3.072304 12.481233 14 2.599693 2.895052 12.781939 14 6.402708 3.044136 12.393049 14 12.085004 6.241788 12.311121 14 4.504017 6.233892 12.359336 14 8.274153 6.306312 11.842995 14 14.028025 9.566233 11.971852 14 6.374563 9.567750 12.218343 14 10.191269 9.566396 12.166473 14 9.415595 8.844945 14.254408 14 7.054676 8.601394 14.266182 14 8.105969 6.093941 14.129630 14 5.453240 6.151892 14.567009 14 11.105891 6.212574 14.490509 14 6.623094 4.118325 14.632412 14 9.783019 4.264884 14.596538 14 5.964193 7.873676 16.240070 14 8.213822 4.350986 16.475102 14 10.262658 7.724922 16.082823 14 7.014541 5.444497 31.288430 14 8.133645 6.713593 16.450702 14 8.642139 4.830435 29.478300 14 7.800106 7.396786 32.653759 14 9.365926 6.094632 31.313933 14 8.986045 3.585122 31.541926 14 2.699699 1.443038 33.430768 14 10.268662 4.722942 33.405417 14 6.675936 4.458829 33.456243 14 4.491239 0.832029 34.737431 14 8.385955 5.802818 34.370668 14 0.862737 0.934023 34.724606 14 11.000011 2.855265 34.759174 14 2.738197 3.562795 34.581247 14 6.162218 2.466908 34.670211 14 12.332269 5.063625 34.511847 14 4.652563 4.963061 34.544030 14 2.663727 2.999852 36.894932 14 6.500539 2.759606 36.960404 14 12.257129 6.079858 36.692246 14 4.640024 6.023838 36.704663 14 8.411077 6.140612 36.706911 14 14.134198 9.443214 36.439989 14 6.431614 9.608616 36.749627 14 10.338122 9.588095 36.795396 14 10.308577 2.814346 36.964235 14 6.621673 0.519738 37.635059 14 2.637886 0.746746 37.576675 14 10.164880 0.565065 37.592197 14 10.340200 7.286867 37.404456 14 6.494357 7.302493 37.412789 14 14.188635 7.257311 37.391056 14 8.388651 3.967176 37.604988 14 4.622584 3.928303 37.775165 14 12.191218 3.979932 37.741667 14 6.397937 0.624721 39.968326 14 2.555079 0.712955 39.947604 14 12.143076 4.002795 40.052136 14 10.242021 7.314678 39.838627 14 4.513786 3.996229 40.083923 14 8.333638 3.954664 39.956031 14 10.208985 0.624610 39.942804 14 14.081013 7.279884 39.815496 14 6.427685 7.307929 39.848788 14 14.060094 5.123323 40.766888 14 6.447714 5.111873 40.749461 14 10.210021 5.120780 40.743120 14 15.975680 8.360267 40.718061 14 4.491129 1.764363 40.760294 14 8.306812 1.740190 40.753228 14 12.095108 1.773918 40.751887 14 8.325972 8.421036 40.696780 14 12.165100 8.356526 40.721531 14 14.035567 5.092164 43.105775 14 6.381843 5.092164 43.105775 14 10.208710 5.092164 43.105775 14 15.948998 8.406323 43.105775 14 8.295274 8.406323 43.105775 14 12.122140 8.406323 43.105775 14 12.122136 1.778004 43.105775 14 4.468412 1.778004 43.105775 14 8.295274 1.778004 43.105775 14 6.381844 9.511044 43.886925 14 12.122140 6.196884 43.886925 14 6.381844 2.882725 43.886925 14 14.035570 9.511044 43.886925 14 10.208710 9.511044 43.886925 14 4.468412 6.196884 43.886925 14 2.554982 2.882725 43.886925 14 8.295275 6.196884 43.886925 14 10.208710 2.882725 43.886925 14 6.381844 9.511044 46.230395 14 4.468413 6.196884 46.230395 14 10.208710 2.882725 46.230395 14 2.554982 2.882725 46.230395 14 12.122140 6.196884 46.230395 14 6.381844 2.882725 46.230395 14 8.295280 6.196884 46.230395 14 14.035570 9.511044 46.230395 14 10.208710 9.511044 46.230395 14 12.122137 3.987445 47.011545 14 6.381844 7.301604 47.011545 14 8.295280 3.987445 47.011545 14 14.035568 7.301604 47.011545 14 4.468413 3.987445 47.011545 14 10.208710 7.301604 47.011545 14 2.554982 0.673285 47.011545 14 6.381844 0.673285 47.011545 14 10.208706 0.673285 47.011545 6 8.580840 4.207340 19.783675 6 8.035544 3.606938 21.108991 6 8.957568 3.796764 22.362611 6 8.273163 4.521522 23.551835 6 9.097314 4.848980 24.785694 6 8.708271 4.594404 26.064275 1 14.034612 5.101320 0.494690 1 6.380468 5.088334 0.494841 1 10.208098 5.089930 0.494890 1 15.948218 8.409879 0.495066 1 8.295510 8.411524 0.495018 1 12.121492 8.409857 0.495098 1 12.111145 1.772750 0.494832 1 4.476590 1.768913 0.494807 1 8.293319 1.776908 0.495080 1 8.246118 5.250276 19.632618 1 9.685284 4.189255 19.774845 1 7.865887 2.522655 20.958079 1 7.034024 4.039093 21.305403 1 9.311731 2.804328 22.703438 1 9.871225 4.357519 22.075131 1 7.372746 3.949155 23.858830 1 7.889618 5.494715 23.164547 1 9.993854 5.471031 24.622913 1 17.232693 5.689441 30.504257 1 7.815624 3.985846 26.274074 1 -11.843347 8.343010 17.145425 1 12.123598 3.978602 48.516696 1 8.294808 3.983619 48.516559 1 14.038190 7.304436 48.516625 1 6.380894 7.306979 48.516783 1 4.468390 3.979731 48.516641 1 10.211957 7.306211 48.516831 1 2.557041 0.672451 48.516488 1 6.384234 0.674339 48.516483 1 10.209308 0.672979 48.516470 _______________________________________________________________________________ 24. Fig. 5, d= 38.2, unterminated tipped surfcaes MD E=-1108.4808 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 50 NGY= 50 NGZ= 280 NGXF= 72 NGYF= 72 NGZF= 420 16 8.222743 3.185329 18.455704 16 7.757733 5.247236 27.747520 14 8.295277 1.778004 2.000000 14 4.468415 1.778004 2.000000 14 12.122140 1.778004 2.000000 14 12.122140 8.406323 2.000000 14 8.295277 8.406323 2.000000 14 15.949000 8.406323 2.000000 14 10.208710 5.092164 2.000000 14 6.381846 5.092164 2.000000 14 14.035570 5.092164 2.000000 14 10.208710 9.511043 2.781150 14 6.381846 9.511043 2.781150 14 14.035570 9.511043 2.781150 14 8.295277 6.196884 2.781150 14 4.468415 6.196884 2.781150 14 12.122140 6.196884 2.781150 14 6.381846 2.882724 2.781150 14 2.554984 2.882724 2.781150 14 10.208710 2.882724 2.781150 14 10.208710 9.511043 5.124620 14 6.381846 9.511043 5.124620 14 14.035570 9.511043 5.124620 14 8.295277 6.196884 5.124620 14 4.468415 6.196884 5.124620 14 12.122140 6.196884 5.124620 14 6.381846 2.882724 5.124620 14 2.554984 2.882724 5.124620 14 10.208710 2.882724 5.124620 14 12.122140 3.987444 5.905775 14 4.468412 3.987444 5.905775 14 8.295274 3.987444 5.905775 14 14.035570 7.301603 5.905775 14 6.381843 7.301603 5.905775 14 10.208710 7.301603 5.905775 14 10.208710 0.673284 5.905775 14 2.554981 0.673284 5.905775 14 6.381847 0.673284 5.905775 14 6.236763 0.777337 8.409753 14 2.515037 0.878236 8.259793 14 10.139830 0.883045 8.273958 14 10.044884 7.420284 8.258774 14 6.216008 7.388410 8.180892 14 13.863949 7.464325 8.292477 14 8.153820 4.134848 8.276488 14 4.314310 4.097274 8.260424 14 12.118706 4.052881 8.292344 14 8.182955 1.973370 9.070871 14 4.324637 1.930147 9.224991 14 12.025893 1.815461 9.183249 14 11.959243 8.491337 9.177250 14 8.111057 8.520752 8.769884 14 15.835885 8.550111 8.945018 14 10.150976 5.155044 8.858716 14 6.216684 5.243329 9.015120 14 13.962997 5.262557 9.203758 14 8.093022 2.022005 11.423746 14 4.143546 1.905932 11.635059 14 12.115650 1.918907 11.548597 14 11.871645 8.554732 11.557859 14 8.082257 8.623019 11.044390 14 15.793134 8.654635 11.359154 14 10.082955 5.108702 11.176019 14 6.142893 5.215199 11.390075 14 13.844381 5.176227 11.650814 14 10.038476 3.039430 12.329221 14 2.358353 3.007787 12.533729 14 6.092241 3.057693 12.363490 14 11.811060 6.330727 12.291854 14 4.296240 6.430408 12.342244 14 8.164484 6.323041 11.620822 14 13.813785 9.702257 12.057611 14 6.296464 9.582440 12.278618 14 9.992390 9.587795 12.261029 14 9.200063 8.571732 14.183514 14 6.806574 8.360562 14.406142 14 8.121070 6.002910 13.882573 14 5.346891 6.356030 14.393170 14 10.819110 6.181014 14.488282 14 6.622535 4.169412 14.443607 14 9.624648 4.123862 14.499064 14 5.835869 7.720779 16.399171 14 8.133567 4.311632 16.526660 14 10.222631 7.857623 16.027597 14 8.052762 6.635580 16.356118 14 7.511133 4.976199 32.136581 14 8.094701 4.562371 29.865153 14 8.324842 7.034812 33.420702 14 9.843579 5.273881 32.396473 14 9.445623 3.197603 31.165067 14 2.937841 1.545512 34.083356 14 10.278026 4.169612 34.408586 14 6.759024 4.348729 34.328017 14 4.588168 0.863083 35.656845 14 8.635078 5.486338 35.289298 14 1.250805 0.986957 35.773618 14 11.091535 2.651108 36.033212 14 2.808272 3.651692 35.370951 14 6.313361 2.484802 35.621881 14 12.195523 4.770615 35.615415 14 4.704508 4.963684 35.440434 14 2.714934 3.037507 37.797611 14 6.544135 2.731946 37.919193 14 12.169508 5.944951 37.626020 14 4.490871 6.069960 37.576974 14 8.287851 6.064603 37.620494 14 14.041002 9.327462 37.880842 14 6.368602 9.603569 37.668528 14 10.212674 9.710486 37.826941 14 10.305567 2.772057 38.094787 14 6.527795 0.614251 38.802386 14 2.505553 0.807300 38.547692 14 10.112687 0.539913 38.676599 14 10.240859 7.309714 38.339745 14 6.460920 7.316582 38.241146 14 13.974260 7.091304 38.344532 14 8.364581 4.037265 38.638858 14 4.635773 3.972168 38.681678 14 12.168350 3.945432 38.835058 14 6.260893 0.629855 41.058086 14 2.524195 0.746740 40.812110 14 12.227746 3.999541 41.164628 14 10.231525 7.258505 40.743432 14 4.490410 4.101513 41.006532 14 8.372988 3.905911 40.937482 14 10.155750 0.575057 41.050351 14 14.145427 7.353576 40.791208 14 6.510921 7.325746 40.696002 14 14.094912 5.262615 41.812753 14 6.494807 5.181383 41.688472 14 10.233189 5.098304 41.723377 14 16.056446 8.261148 41.656125 14 4.433712 1.828063 41.766928 14 8.218135 1.704246 41.795893 14 12.131369 1.722233 41.789978 14 8.376108 8.444396 41.640406 14 12.275963 8.320023 41.747954 14 14.035570 5.092164 44.105780 14 6.381843 5.092164 44.105780 14 10.208710 5.092164 44.105780 14 15.949000 8.406323 44.105780 14 8.295274 8.406323 44.105780 14 12.122140 8.406323 44.105780 14 12.122140 1.778004 44.105780 14 4.468412 1.778004 44.105780 14 8.295274 1.778004 44.105780 14 6.381844 9.511044 44.886920 14 12.122140 6.196884 44.886920 14 6.381844 2.882725 44.886920 14 14.035570 9.511044 44.886920 14 10.208710 9.511044 44.886920 14 4.468412 6.196884 44.886920 14 2.554982 2.882725 44.886920 14 8.295275 6.196884 44.886920 14 10.208710 2.882725 44.886920 14 6.381844 9.511044 47.230400 14 4.468413 6.196884 47.230400 14 10.208710 2.882725 47.230400 14 2.554982 2.882725 47.230400 14 12.122140 6.196884 47.230400 14 6.381844 2.882725 47.230400 14 8.295280 6.196884 47.230400 14 14.035570 9.511044 47.230400 14 10.208710 9.511044 47.230400 14 12.122140 3.987445 48.011540 14 6.381844 7.301604 48.011540 14 8.295280 3.987445 48.011540 14 14.035570 7.301604 48.011540 14 4.468413 3.987445 48.011540 14 10.208710 7.301604 48.011540 14 2.554982 0.673285 48.011540 14 6.381844 0.673285 48.011540 14 10.208710 0.673285 48.011540 6 8.398598 4.523992 19.753425 6 8.495640 3.882767 21.178639 6 8.174642 4.760250 22.366420 6 8.515025 3.999452 23.652479 6 8.093676 4.632609 25.042602 6 8.520596 4.021488 26.404088 1 14.016675 5.025557 0.526584 1 6.306097 5.177827 0.541558 1 10.126888 5.128853 0.517202 1 16.011389 8.566588 0.477940 1 8.348174 8.501498 0.502394 1 12.052446 8.399425 0.586635 1 12.135203 1.776806 0.443508 1 4.416539 1.909308 0.506917 1 8.430811 1.725050 0.484826 1 7.401536 5.017532 19.776944 1 9.290786 5.222149 19.611037 1 9.581032 3.540708 21.219337 1 7.795149 2.935949 21.231144 1 8.849552 5.608815 22.503948 1 7.138330 5.158897 22.217124 1 9.554294 3.598701 23.621421 1 7.904157 3.070870 23.596981 1 7.036563 4.902657 24.925709 1 8.664056 5.639276 25.078775 1 9.616421 3.857182 26.464033 1 8.052158 2.976200 26.650742 1 12.072631 4.027241 49.570494 1 8.377409 4.126115 49.496376 1 14.150914 7.171881 49.496221 1 6.190126 7.267546 49.479321 1 4.502640 3.731290 49.531321 1 10.237777 7.251733 49.480395 1 2.478103 0.573109 49.485160 1 6.295640 0.693417 49.565987 1 10.021319 0.452857 49.513941 _______________________________________________________________________________ 25. Fig. 6, d= 36.7, reformed SAM MD E=-1699.3233 eV, config= 992 box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 50 NGY= 50 NGZ= 280 NGXF= 72 NGYF= 72 NGZF= 420 16 8.591654 2.676123 17.828236 16 8.156805 3.526955 27.213646 16 5.104898 8.482098 17.172943 16 5.263420 6.377330 26.167217 16 11.595600 8.219824 17.268007 16 12.867082 9.221047 23.030840 16 4.238090 5.718267 32.301665 16 4.715185 1.897059 24.655786 16 12.368540 3.152377 28.629026 16 1.201848 1.638776 20.564868 16 8.571748 0.561136 34.373103 16 12.091202 7.065294 26.594490 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.417284 0.696409 8.324010 14 2.639341 0.749006 8.261915 14 10.300414 0.729866 8.291980 14 10.215313 7.359674 8.239679 14 6.336985 7.236371 8.232342 14 14.045246 7.288103 8.292642 14 8.361788 3.911218 8.255150 14 4.329311 3.997609 8.333346 14 12.056621 4.017144 8.239562 14 8.399683 1.669475 9.075567 14 4.586129 1.750186 9.253825 14 12.180034 1.830421 9.136059 14 12.059678 8.420338 8.990762 14 8.254368 8.411874 8.816852 14 15.962268 8.413886 9.101472 14 10.157818 5.186953 8.945301 14 6.380262 5.031720 8.907356 14 13.946364 5.096688 9.142167 14 8.356006 1.764033 11.352754 14 4.595904 1.767872 11.631703 14 12.244404 1.828348 11.580182 14 12.217457 8.283765 11.393741 14 8.283048 8.619291 11.100272 14 16.051287 8.305540 11.405189 14 10.020853 5.150781 11.273686 14 6.314822 5.201954 11.298590 14 13.942016 5.166245 11.467318 14 10.173290 2.913430 12.164331 14 2.613772 2.981436 12.356631 14 6.546131 3.028056 12.115906 14 11.965323 6.145858 12.240500 14 4.462870 6.207307 12.384990 14 8.148000 6.425045 11.819311 14 14.070808 9.444751 12.198893 14 6.367824 9.559323 12.096234 14 10.216885 9.468612 12.062227 14 9.646345 9.015890 14.234846 14 7.280907 8.672862 14.101180 14 8.461274 5.600667 14.073626 14 4.800916 5.688519 14.763978 14 11.054169 5.587980 14.314262 14 6.467637 4.067405 14.420661 14 9.929817 3.594527 14.427616 14 6.204466 7.306456 15.592324 14 8.256525 3.931428 16.138396 14 10.287216 7.221720 15.758509 14 8.164892 6.298083 16.412282 14 7.744901 5.201466 31.026529 14 8.876950 4.580313 28.983862 14 9.393300 6.640663 31.915873 14 11.248510 5.196647 31.839807 14 10.846756 3.720216 29.998816 14 2.743353 1.232915 34.062815 14 9.960171 3.852033 33.371046 14 7.662885 4.158506 33.100239 14 4.889187 0.567541 33.953614 14 8.974073 5.916741 34.183328 14 0.711897 0.044482 34.130385 14 10.818396 2.098573 34.507929 14 2.351789 3.504308 34.545571 14 5.817310 2.930415 34.206991 14 12.067419 4.964976 34.277847 14 4.357609 4.794957 34.282730 14 2.499234 2.856088 36.762055 14 6.397302 2.997376 36.471695 14 12.080264 6.000790 36.385068 14 4.492826 6.048738 36.188147 14 8.364404 6.283596 36.421414 14 13.967697 9.520959 36.440646 14 6.440655 9.555028 36.537299 14 10.264267 9.643109 36.358644 14 10.165411 2.611461 36.685212 14 6.385884 0.776854 37.182452 14 2.644841 0.698689 37.426022 14 10.094205 0.384697 37.552479 14 10.303748 7.369541 37.049500 14 6.272258 7.358711 37.035542 14 14.016943 7.191981 36.885985 14 8.306316 4.018124 37.170312 14 4.447788 3.972087 37.347571 14 12.014758 3.872187 37.433925 14 6.481463 0.784153 39.531602 14 2.636340 0.647711 39.689618 14 12.180525 3.863565 39.721140 14 10.338215 7.382528 39.453226 14 4.537591 4.004688 39.650857 14 8.401604 3.979123 39.497894 14 10.237324 0.506106 39.842661 14 14.001029 7.226078 39.405163 14 6.487671 7.223626 39.513248 14 14.063183 5.119621 40.293171 14 6.472222 5.004175 40.289655 14 10.348642 5.156008 40.317260 14 16.003860 8.186877 40.312557 14 4.532628 1.829310 40.243305 14 8.329554 1.800940 40.383411 14 12.198475 1.679565 40.358836 14 8.387587 8.356447 40.228128 14 12.161658 8.476812 40.327583 14 14.058020 5.066642 42.639940 14 6.404292 5.066642 42.639940 14 10.231160 5.066642 42.639940 14 15.971450 8.380802 42.639940 14 8.317732 8.380802 42.639940 14 12.144590 8.380802 42.639940 14 12.144590 1.752482 42.639940 14 4.490862 1.752482 42.639940 14 8.317732 1.752482 42.639940 14 6.404302 9.485522 43.421080 14 12.144590 6.171362 43.421080 14 6.404302 2.857202 43.421080 14 14.058020 9.485522 43.421080 14 10.231160 9.485522 43.421080 14 4.490862 6.171362 43.421080 14 2.577432 2.857202 43.421080 14 8.317732 6.171362 43.421080 14 10.231160 2.857202 43.421080 14 6.404302 9.485522 45.764560 14 4.490862 6.171362 45.764560 14 10.231160 2.857202 45.764560 14 2.577432 2.857202 45.764560 14 12.144590 6.171362 45.764560 14 6.404302 2.857202 45.764560 14 8.317732 6.171362 45.764560 14 14.058020 9.485522 45.764560 14 10.231160 9.485522 45.764560 14 12.144590 3.961922 46.545700 14 6.404302 7.276082 46.545700 14 8.317732 3.961922 46.545700 14 14.058020 7.276082 46.545700 14 4.490862 3.961922 46.545700 14 10.231160 7.276082 46.545700 14 2.577432 0.647762 46.545700 14 6.404302 0.647762 46.545700 14 10.231160 0.647762 46.545700 6 7.962117 3.490694 19.451419 6 8.914182 3.187815 20.668747 6 8.255279 3.474000 22.035190 6 9.190461 3.622976 23.220155 6 8.429156 3.736657 24.583260 6 9.077665 4.331326 25.806828 6 6.195881 8.112160 18.660092 6 5.597967 6.940986 19.506855 6 6.433328 6.786022 20.848283 6 5.569901 6.266728 21.938875 6 6.074611 6.416831 23.407753 6 5.007955 6.036637 24.382062 6 13.040960 7.201958 17.396623 6 12.967127 6.247289 18.569169 6 12.886545 6.929795 19.915015 6 13.201596 5.913068 21.114005 6 13.229993 6.468651 22.566244 6 12.138638 7.493671 22.795806 6 3.631358 4.250324 31.317766 6 4.615269 3.655763 30.209962 6 4.344234 2.135366 30.012343 6 5.021801 1.391338 28.875356 6 4.565453 1.836020 27.504796 6 5.097514 1.065396 26.262605 6 11.589120 0.708577 24.488295 6 11.503217 0.864989 27.045749 6 12.112467 1.329011 28.400397 6 11.802950 0.828157 21.921485 6 0.887608 1.174993 23.292437 6 12.328738 1.035355 25.763652 6 14.066408 9.283125 33.120474 6 8.043505 0.033134 31.663570 6 13.226108 9.055926 30.600412 6 14.334124 8.425682 29.745903 6 13.762054 7.356060 28.746416 6 13.179157 8.115145 27.567338 1 13.845180 5.025466 0.539991 1 6.349631 5.035903 0.518512 1 10.125890 5.086577 0.528635 1 16.088825 8.337482 0.489818 1 8.310766 8.444252 0.583560 1 12.138370 8.352293 0.485501 1 12.200233 1.817052 0.474209 1 4.674056 1.726174 0.543998 1 8.274106 1.627472 0.550652 1 6.959989 3.071098 19.578356 1 7.946399 4.578470 19.284821 1 9.856242 3.807101 20.575610 1 9.152072 2.002088 20.704900 1 7.607587 4.331182 21.977905 1 7.547041 2.632702 22.272652 1 9.869408 4.539441 23.199677 1 9.932442 2.870273 23.386784 1 8.000077 2.746527 24.783548 1 7.479053 4.253388 24.397636 1 8.995179 5.439173 25.851760 1 10.127027 4.027330 25.940368 1 6.319223 5.638174 26.388436 1 17.693315 9.101496 19.255842 1 7.254215 8.024261 18.366320 1 5.614282 6.070455 18.885675 1 4.485508 7.073128 19.704644 1 7.256055 6.049847 20.718869 1 6.930624 7.785168 21.053802 1 5.272792 5.294577 21.629430 1 16.154628 6.901768 21.852478 1 6.122643 7.559894 23.471308 1 7.083649 6.018595 23.658419 1 4.788250 4.984182 24.265610 1 15.512336 6.507528 24.124649 1 12.650802 9.647946 24.299762 1 13.865497 7.919342 17.462458 1 13.225903 6.642735 16.464323 1 13.834427 5.553248 18.512885 1 11.984570 5.664747 18.484734 1 13.585091 7.802616 19.891074 1 11.879140 7.492308 19.980386 1 14.157933 5.384757 20.945280 1 12.408565 5.151944 20.886174 1 14.222378 6.895829 22.743357 1 13.091417 5.575105 23.240493 1 11.560135 7.172175 23.704538 1 11.484191 7.546576 21.895543 1 12.193872 3.980878 48.079816 1 8.323886 4.008547 48.049823 1 14.083896 7.287841 48.082588 1 6.563451 7.459795 48.056635 1 4.440429 4.012520 48.103367 1 10.274890 7.294165 47.971568 1 2.667437 0.670549 48.030440 1 6.553832 0.693305 48.062702 1 10.284231 0.808665 48.059151 1 3.662562 2.654772 25.012885 1 2.768450 4.536282 30.667119 1 3.277955 3.459364 32.027794 1 5.626644 3.980492 30.554378 1 4.517438 4.270344 29.314953 1 4.620944 1.747297 31.016129 1 3.268608 1.921605 29.881455 1 4.815728 0.278416 28.954543 1 6.151450 1.468879 28.918607 1 4.730431 2.921172 27.351173 1 3.466018 1.719430 27.474344 1 4.659006 0.037385 26.178909 1 6.188863 0.912466 26.302398 1 17.529099 9.654375 21.798253 1 10.553108 1.237465 24.534841 1 17.022290 9.610872 24.440753 1 17.012536 9.776914 27.242601 1 10.575465 1.372543 26.949324 1 10.772718 1.191827 21.819939 1 12.395272 2.252932 23.378582 1 1.964277 0.818905 23.438022 1 12.666886 2.117264 25.675437 1 1.772106 0.384536 25.878035 1 1.628249 0.819539 28.446402 1 11.606082 0.859959 29.246333 1 0.768451 2.908145 20.756627 1 12.440455 5.890165 27.178796 1 13.129990 8.718943 33.307689 1 14.993376 8.692741 32.913909 1 9.020596 0.502533 31.308176 1 7.416346 0.910289 31.772731 1 12.599684 8.292383 31.107841 1 12.573826 9.674396 30.006498 1 15.061398 7.957064 30.471584 1 14.911969 9.247232 29.167755 1 12.855414 6.992569 29.279911 1 14.444819 6.596356 28.359018 1 14.020187 8.483969 26.895605 1 12.559028 8.994723 27.919358 1 14.145592 9.411610 13.742747 1 2.365298 3.010372 13.877616 1 4.131285 0.274509 15.156562 1 10.530579 2.414445 30.659522 1 9.451384 8.131374 31.650928 1 9.486183 5.869243 28.403090 1 6.405819 6.011359 30.964485 _______________________________________________________________________________ 26. Fig. S10b, d= 37.7, reformed SAM MD E=-1697.7106 eV, config= 992 box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 50 NGY= 50 NGZ= 280 NGXF= 72 NGYF= 72 NGZF= 420 16 8.599478 3.173993 18.116613 16 8.970289 3.257307 27.561664 16 16.818931 8.591780 17.232775 16 5.392904 7.234303 26.538570 16 11.753861 8.327050 17.038619 16 5.912208 -1.526817 24.282346 16 5.163984 5.545848 33.359701 16 5.190019 2.022468 24.668381 16 12.772933 2.728797 30.598256 16 12.493159 2.051367 21.198477 16 8.597435 0.278323 35.412185 16 12.052536 7.375136 28.081548 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.468604 0.701580 8.277303 14 2.597582 0.779991 8.253337 14 10.377677 0.751008 8.399695 14 10.227902 7.411093 8.252961 14 6.477796 7.310486 8.258719 14 14.084369 7.361798 8.284491 14 8.313358 3.978115 8.315789 14 4.553053 3.990639 8.233018 14 12.234781 4.081371 8.321453 14 8.390541 1.833986 9.078933 14 4.538858 1.811878 8.978787 14 12.236068 1.857165 9.104439 14 12.152308 8.532129 9.174008 14 8.392176 8.532152 9.003006 14 16.035766 8.499746 9.049429 14 10.314113 5.166328 9.014878 14 6.467989 5.080202 9.093942 14 14.196439 5.125719 9.104131 14 8.344799 1.790579 11.451894 14 4.642149 1.836960 11.387607 14 12.217881 1.816517 11.484374 14 12.242091 8.383366 11.515518 14 8.291256 8.557115 11.310694 14 16.103824 8.520223 11.470967 14 10.337215 5.068312 11.280223 14 6.582585 5.120345 11.376947 14 14.280102 5.208989 11.541880 14 10.179160 3.005878 12.303981 14 2.674899 2.896388 12.202323 14 6.650506 2.921460 12.223840 14 12.177466 6.216779 12.197948 14 4.718191 6.325226 12.368307 14 8.447780 6.346064 11.884895 14 14.100328 9.589495 12.326708 14 6.495020 9.571335 12.365738 14 10.294130 9.519304 12.239022 14 9.676346 9.533031 14.498862 14 7.265830 9.832856 14.592497 14 8.379458 5.812585 14.060459 14 5.119506 6.002958 14.669350 14 11.238486 5.736955 14.359352 14 6.611370 4.010698 14.393247 14 9.928434 3.948874 14.426342 14 6.432380 7.851299 15.579619 14 8.169515 4.235092 16.221284 14 10.330078 7.559065 15.526716 14 8.290145 6.623235 16.139198 14 7.866413 4.886909 31.551426 14 9.292126 4.322733 29.449940 14 9.173934 6.304351 32.944191 14 11.282721 5.363148 32.600428 14 10.795670 3.576355 31.052167 14 2.707319 1.370524 35.056213 14 10.240639 4.081653 34.411871 14 6.950262 4.078206 33.607841 14 4.811381 0.469271 34.855045 14 8.382247 5.362380 34.921177 14 6.375490 10.083493 34.921866 14 10.550751 1.901408 35.213471 14 2.434524 3.647837 34.947769 14 5.805166 2.652706 35.221237 14 12.199076 5.259610 34.958992 14 4.418173 4.670845 35.336619 14 2.609155 2.907513 37.394070 14 6.405300 2.776624 37.422699 14 12.245645 5.881688 37.246513 14 4.675776 5.984190 37.458440 14 8.395745 6.127094 37.239494 14 14.210820 9.402482 37.526136 14 6.443293 9.493931 37.266681 14 10.303695 9.706434 37.162901 14 10.093856 2.595277 37.400793 14 6.472666 0.540857 38.142307 14 2.617223 0.636699 38.194650 14 10.340416 0.518841 38.441724 14 10.280441 7.314430 37.757034 14 6.457972 7.291076 37.994914 14 14.197357 7.140814 38.148144 14 8.337738 3.942814 38.124590 14 4.537176 3.841764 38.386867 14 12.076258 3.863084 38.118007 14 6.293263 0.664819 40.503646 14 2.552111 0.598005 40.501757 14 12.284573 3.981920 40.511243 14 10.307949 7.274733 40.245170 14 4.674339 3.979139 40.666683 14 8.334177 3.990613 40.469104 14 10.175764 0.809992 40.699261 14 14.277655 7.408498 40.624485 14 6.461242 7.322834 40.431483 14 14.191238 5.198218 41.298650 14 6.509014 5.178880 41.299241 14 10.287480 5.024365 41.291720 14 16.158868 8.570908 41.334025 14 4.369738 1.776364 41.354724 14 8.159060 1.832947 41.252041 14 0.742623 1.783586 41.330387 14 8.433775 8.298648 41.240525 14 12.299851 8.454337 41.301356 14 14.058020 5.066642 43.639940 14 6.404292 5.066642 43.639940 14 10.231160 5.066642 43.639940 14 15.971450 8.380802 43.639940 14 8.317732 8.380802 43.639940 14 12.144590 8.380802 43.639940 14 12.144590 1.752482 43.639940 14 4.490862 1.752482 43.639940 14 8.317732 1.752482 43.639940 14 6.404302 9.485522 44.421080 14 12.144590 6.171362 44.421080 14 6.404302 2.857202 44.421080 14 14.058020 9.485522 44.421080 14 10.231160 9.485522 44.421080 14 4.490862 6.171362 44.421080 14 2.577432 2.857202 44.421080 14 8.317732 6.171362 44.421080 14 10.231160 2.857202 44.421080 14 6.404302 9.485522 46.764560 14 4.490862 6.171362 46.764560 14 10.231160 2.857202 46.764560 14 2.577432 2.857202 46.764560 14 12.144590 6.171362 46.764560 14 6.404302 2.857202 46.764560 14 8.317732 6.171362 46.764560 14 14.058020 9.485522 46.764560 14 10.231160 9.485522 46.764560 14 12.144590 3.961922 47.545700 14 6.404302 7.276082 47.545700 14 8.317732 3.961922 47.545700 14 14.058020 7.276082 47.545700 14 4.490862 3.961922 47.545700 14 10.231160 7.276082 47.545700 14 2.577432 0.647762 47.545700 14 6.404302 0.647762 47.545700 14 10.231160 0.647762 47.545700 6 7.941450 3.831836 19.762075 6 9.065458 3.816274 20.816636 6 8.619264 3.235393 22.175154 6 9.043916 4.101132 23.364534 6 8.644662 3.502425 24.727625 6 9.099180 4.270006 25.974374 6 5.520109 7.233581 18.510661 6 5.242752 7.950358 19.838011 6 5.306132 7.019480 21.074509 6 5.298862 7.937974 22.312275 6 5.488802 7.193269 23.672027 6 16.730768 8.083679 24.886375 6 12.625410 6.942662 17.754855 6 12.079754 6.421534 19.142152 6 12.862794 7.189323 20.096314 6 12.644685 6.961257 21.572298 6 5.539114 -3.391089 22.184532 6 5.403099 -3.263170 23.729399 6 4.090361 4.925039 31.924354 6 4.646568 3.780804 31.068303 6 4.749480 4.025660 29.597067 6 4.581537 2.686263 28.805090 6 4.877567 2.812878 27.310542 6 4.750385 1.551831 26.402891 6 12.632110 2.686849 25.226368 6 12.679679 2.634664 27.831201 6 12.600851 1.729999 29.032579 6 12.673825 2.896119 22.763417 6 12.683739 1.884868 23.917371 6 12.507546 1.896289 26.517579 6 14.126937 8.894495 34.149969 6 8.354912 -0.435471 32.713800 6 14.918233 8.624477 31.748883 6 15.194784 9.137395 30.361297 6 14.007348 9.217604 29.338413 6 13.633813 7.800432 28.920580 1 14.121506 5.102218 0.495976 1 6.441641 5.082812 0.492951 1 10.186924 5.034974 0.502883 1 16.053633 8.350702 0.503608 1 8.364112 8.395467 0.531458 1 12.190132 8.422056 0.563825 1 12.157918 1.809074 0.530965 1 4.539582 1.670679 0.574738 1 8.371184 1.698627 0.570317 1 7.074364 3.199020 20.032904 1 7.623058 4.920227 19.513695 1 9.521752 4.816078 21.077896 1 9.833979 3.149251 20.442124 1 7.492266 3.148992 22.253888 1 9.000127 2.182546 22.383035 1 8.506306 5.159134 23.255736 1 10.128390 4.297913 23.309416 1 8.910284 2.445601 24.867571 1 7.543343 3.385403 24.706594 1 8.608220 5.265530 26.111311 1 10.232343 4.337573 25.923978 1 6.147777 8.234802 27.097134 1 6.568382 6.850238 18.569985 1 4.825232 6.410070 18.362128 1 4.280571 8.475097 19.717011 1 17.478975 8.740322 20.018694 1 4.443362 6.387286 21.182718 1 6.248266 6.390634 21.012999 1 15.807969 8.541503 22.347046 1 17.614141 8.631257 22.211527 1 6.450756 6.760447 23.799678 1 4.756480 6.326713 23.703549 1 15.761058 8.538921 24.935785 1 17.400633 8.915043 24.940036 1 12.928233 8.179005 24.571730 1 13.667406 7.186053 17.895224 1 12.558555 5.968180 17.182589 1 12.056830 5.251574 19.224626 1 10.977480 6.574606 19.299270 1 13.864825 6.930991 19.705302 1 12.832012 8.264057 19.840194 1 12.919051 7.875912 22.061278 1 13.332441 6.133937 21.959226 1 5.384723 -4.474164 22.129527 1 4.609750 -2.966868 21.745227 1 11.612197 5.792307 24.305299 1 4.324131 -3.405561 23.967228 1 12.052578 3.998441 49.109315 1 8.325121 3.930161 49.094831 1 14.140001 7.287322 49.019739 1 6.405352 7.162090 49.085299 1 4.447255 3.900700 48.980600 1 10.196005 7.213290 49.059683 1 2.530171 0.648559 49.020615 1 6.282634 0.648468 49.050550 1 10.142623 0.569849 49.088095 1 4.730279 0.939897 24.038687 1 15.564434 5.871664 31.376466 1 3.151541 4.711172 32.354927 1 4.048530 2.856560 31.264255 1 5.619609 3.395336 31.501573 1 3.968925 4.748350 29.259341 1 5.742037 4.477400 29.422840 1 3.526639 2.454556 28.875837 1 5.248184 1.901761 29.263189 1 5.896556 3.242587 27.148537 1 4.155715 3.585419 26.923239 1 3.763404 1.177862 26.501512 1 5.523209 0.782302 26.620252 1 11.800910 3.557311 22.875791 1 13.537257 3.330055 25.370144 1 11.743619 3.291228 25.094191 1 11.899289 3.365866 27.905039 1 13.649476 3.153912 27.763100 1 13.555673 3.482922 22.675666 1 2.220381 1.319998 23.792927 1 11.827507 1.183091 23.795229 1 1.713041 1.028406 26.531765 1 11.492962 1.452143 26.574196 1 1.928618 1.036910 29.116819 1 11.672688 1.162043 29.027803 1 12.258765 3.134617 20.512531 1 12.254249 7.957019 26.896327 1 13.222632 8.357536 34.552321 1 15.060150 8.305417 34.231963 1 8.820083 0.609148 32.728090 1 7.272437 -0.294346 32.404140 1 15.848175 8.496288 32.384142 1 14.549931 7.509693 31.790624 1 10.352113 -1.367477 29.851331 1 15.514324 10.192193 30.507786 1 14.432622 9.723505 28.517641 1 13.107159 9.705075 29.769729 1 13.546493 7.235081 29.865794 1 14.433991 7.210590 28.367199 1 14.098986 9.789990 13.824041 1 2.850393 2.786809 13.727523 1 4.361974 0.749778 15.320159 1 10.184249 2.402577 31.638537 1 9.097986 7.791315 32.681600 1 9.475997 5.799600 29.317345 1 6.703688 5.673958 31.131140 _______________________________________________________________________________ 27. Fig. S10c, d= 38.7, reformed SAM MD E=-1697.3612 eV, config= 992 box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 50 NGY= 50 NGZ= 280 NGXF= 72 NGYF= 72 NGZF= 420 16 8.206473 3.075343 18.268617 16 7.891865 5.054431 27.846492 16 4.887038 7.372508 17.581867 16 5.720505 7.254877 26.364614 16 11.694191 8.413440 17.103568 16 4.030161 -0.283670 24.059399 16 4.846689 5.568634 34.035229 16 4.232235 3.918997 26.574335 16 12.002663 2.392487 30.608091 16 0.263615 1.322676 21.479665 16 8.738950 0.495955 36.477707 16 12.205581 6.834858 27.855004 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.447610 0.817192 8.341260 14 2.532812 0.739452 8.353150 14 10.210220 0.773841 8.247782 14 10.288065 7.388235 8.264461 14 6.450472 7.347356 8.240426 14 13.940623 7.308526 8.330030 14 8.407102 4.099326 8.285161 14 4.535534 4.043079 8.257149 14 12.277483 3.904899 8.265119 14 8.295098 1.978414 9.087076 14 4.505555 1.879688 9.218574 14 12.051545 1.828957 9.169181 14 12.132884 8.526931 9.164611 14 8.358463 8.439323 8.990648 14 15.900195 8.432547 8.988784 14 10.426477 5.170815 8.979060 14 6.403043 5.101379 8.937072 14 14.037767 5.093121 9.201499 14 8.279918 1.843528 11.436404 14 4.573423 1.866881 11.598530 14 12.076427 1.741603 11.569986 14 12.130933 8.441704 11.503444 14 8.349533 8.489818 11.356206 14 16.024424 8.408537 11.324606 14 10.341761 5.122247 11.220014 14 6.349785 5.067970 11.293376 14 14.133882 5.159463 11.535827 14 10.191884 2.928531 12.189942 14 2.470886 2.857967 12.308839 14 6.493213 3.036472 12.350378 14 12.204699 6.193690 12.241044 14 4.583800 6.193422 12.200923 14 8.265477 6.234749 11.796562 14 14.068418 9.532931 12.084872 14 6.393758 9.402207 12.272904 14 10.237149 9.462464 12.311044 14 9.455233 9.282045 14.545545 14 7.147892 9.027860 14.423836 14 8.601630 5.687895 14.010608 14 4.876693 5.518797 14.539465 14 11.206696 5.880023 14.425409 14 6.691153 4.127718 14.554960 14 10.001044 3.889333 14.461754 14 5.973859 7.350403 15.689030 14 8.405574 4.070432 16.330441 14 10.211512 7.497262 15.823242 14 8.203930 6.405326 16.251472 14 7.944824 5.766281 32.041502 14 8.863132 4.805975 29.963811 14 9.791694 6.376332 33.554856 14 11.311263 4.734892 33.060209 14 10.293871 3.355664 31.455473 14 2.491963 1.497157 35.842042 14 10.119313 3.828275 34.992468 14 7.047155 4.522143 34.385781 14 4.816025 0.669232 35.683822 14 8.647113 5.721228 35.640528 14 0.612933 0.079426 35.867981 14 10.528761 1.903500 36.188454 14 2.254673 3.820798 36.089033 14 5.797327 2.877605 36.036851 14 11.922291 5.201674 35.821564 14 4.384203 4.819460 36.139717 14 2.669531 2.790095 38.327439 14 6.551911 2.824306 38.311129 14 11.960047 6.031863 38.147972 14 4.586359 6.118812 38.084888 14 8.384637 6.020421 38.085963 14 14.163128 9.574139 38.461726 14 6.414492 9.458603 38.240587 14 10.247833 9.701127 38.103157 14 10.310792 2.597226 38.432302 14 6.345559 0.711662 39.173052 14 2.526352 0.556830 39.098795 14 10.344150 0.447966 39.330631 14 10.163196 7.330348 38.864887 14 6.572980 7.136823 38.940477 14 14.029941 7.209569 38.686348 14 8.493076 3.837009 39.040371 14 4.536980 3.978233 39.046821 14 12.211628 3.873764 39.089756 14 6.503888 0.672362 41.558337 14 2.570636 0.681182 41.517816 14 12.146299 3.868213 41.460422 14 10.199225 7.387151 41.247650 14 4.579013 3.917032 41.376930 14 8.491325 3.958971 41.385504 14 10.296419 0.540421 41.531796 14 14.140393 7.154651 41.280590 14 6.441643 7.172785 41.392490 14 14.145832 4.909158 42.214637 14 6.515654 5.044501 42.234566 14 10.311936 5.231971 42.246634 14 16.018287 8.267097 42.284046 14 4.542138 1.726234 42.292234 14 8.400375 1.785435 42.339190 14 12.178860 1.673756 42.339389 14 8.188563 8.392171 42.240951 14 12.238158 8.325171 42.102732 14 14.058020 5.066642 44.639940 14 6.404292 5.066642 44.639940 14 10.231160 5.066642 44.639940 14 15.971450 8.380802 44.639940 14 8.317732 8.380802 44.639940 14 12.144590 8.380802 44.639940 14 12.144590 1.752482 44.639940 14 4.490862 1.752482 44.639940 14 8.317732 1.752482 44.639940 14 6.404302 9.485522 45.421080 14 12.144590 6.171362 45.421080 14 6.404302 2.857202 45.421080 14 14.058020 9.485522 45.421080 14 10.231160 9.485522 45.421080 14 4.490862 6.171362 45.421080 14 2.577432 2.857202 45.421080 14 8.317732 6.171362 45.421080 14 10.231160 2.857202 45.421080 14 6.404302 9.485522 47.764560 14 4.490862 6.171362 47.764560 14 10.231160 2.857202 47.764560 14 2.577432 2.857202 47.764560 14 12.144590 6.171362 47.764560 14 6.404302 2.857202 47.764560 14 8.317732 6.171362 47.764560 14 14.058020 9.485522 47.764560 14 10.231160 9.485522 47.764560 14 12.144590 3.961922 48.545700 14 6.404302 7.276082 48.545700 14 8.317732 3.961922 48.545700 14 14.058020 7.276082 48.545700 14 4.490862 3.961922 48.545700 14 10.231160 7.276082 48.545700 14 2.577432 0.647762 48.545700 14 6.404302 0.647762 48.545700 14 10.231160 0.647762 48.545700 6 8.492445 4.350262 19.730425 6 8.208150 3.572623 21.048205 6 8.225464 4.478149 22.310748 6 7.986119 3.803242 23.753841 6 8.425312 4.705247 24.962283 6 8.296006 3.919779 26.298444 6 5.331517 8.715818 18.772760 6 4.749690 8.362943 20.168294 6 5.444320 7.403905 21.151839 6 4.547919 7.468127 22.418395 6 5.291695 7.022991 23.686677 6 4.575468 7.443399 24.966365 6 12.831313 7.054994 17.541572 6 12.572929 6.408732 18.907113 6 12.572528 7.542255 19.905917 6 11.237084 7.504687 20.663652 6 11.037625 8.672917 21.605003 6 4.135402 -1.506726 22.577521 6 3.889782 4.331426 33.095596 6 4.537350 4.013578 31.741000 6 4.231950 2.525685 31.625723 6 4.615137 1.922190 30.284181 6 3.919620 2.499308 28.985248 6 4.894324 3.135705 28.094411 6 11.801568 1.756636 25.668046 6 11.707830 1.647360 28.040100 6 11.253650 1.221660 29.403651 6 11.870394 2.134961 23.106640 6 11.413325 1.194422 24.276686 6 11.157520 0.977547 26.798626 6 14.400805 9.068559 35.134734 6 13.884380 9.511547 33.772300 6 13.582196 8.350005 32.889884 6 12.945813 8.635489 31.496973 6 13.091235 7.474177 30.469642 6 13.034095 8.027575 29.023162 1 14.092626 5.033570 0.530006 1 6.364732 5.074177 0.550512 1 10.252857 5.063900 0.522902 1 15.958557 8.377304 0.516952 1 8.217140 8.358423 0.510386 1 12.194147 8.375825 0.499119 1 12.099859 1.840114 0.493070 1 4.533073 1.686640 0.456065 1 8.247478 1.762800 0.516922 1 7.740300 5.132280 19.448125 1 9.547461 4.654614 19.654937 1 8.998136 2.797308 21.121221 1 7.210170 3.036899 20.913075 1 9.264011 4.811626 22.423729 1 7.575863 5.386298 22.165852 1 8.654764 2.826414 23.725719 1 6.919591 3.561887 23.802861 1 7.733827 5.580994 25.080114 1 9.434375 5.173519 24.796240 1 9.286770 3.476511 26.474162 1 7.510373 3.158301 26.302007 1 5.435781 5.965996 26.467403 1 4.777485 9.617264 18.455594 1 6.391873 8.888780 18.881339 1 15.229576 8.010823 20.076451 1 16.072627 9.351646 20.668630 1 5.609896 6.388381 20.777902 1 6.421182 7.809713 21.399912 1 15.120075 6.821508 22.286384 1 4.241838 8.514103 22.487521 1 6.311696 7.494087 23.609650 1 5.501779 5.899131 23.660843 1 15.093781 6.904219 25.091853 1 4.255158 8.475036 24.893348 1 3.637013 0.655040 23.250887 1 13.871693 7.499473 17.481502 1 12.957411 6.303973 16.719480 1 13.344903 5.641684 19.035112 1 11.581469 5.826857 18.959097 1 13.337847 7.488472 20.640387 1 12.833657 8.534411 19.354423 1 11.319814 6.587566 21.239505 1 10.352243 7.518047 19.980149 1 11.079328 9.637377 21.130387 1 12.022664 8.582100 22.179133 1 4.317230 -2.454602 22.946270 1 3.132353 -1.676346 22.130974 1 12.113329 3.954833 50.069068 1 8.308031 3.877606 50.064305 1 13.951861 7.233379 50.053175 1 6.403186 7.266982 50.038520 1 4.441033 3.921978 50.028558 1 10.237945 7.381911 50.041818 1 2.537319 0.639293 50.065763 1 6.368705 0.630865 50.030873 1 10.076203 0.616177 50.052293 1 3.448705 4.849654 27.096213 1 14.381663 4.797073 33.030271 1 3.753353 3.471936 33.797005 1 5.653328 4.192436 31.680194 1 4.092104 4.611200 30.953645 1 4.870376 1.906473 32.306867 1 14.684251 2.230028 31.877370 1 4.431053 0.782134 30.273177 1 5.697768 1.910309 30.092256 1 3.146443 3.237592 29.346850 1 3.269210 1.736391 28.475537 1 5.641826 2.407755 27.725959 1 5.467191 3.911020 28.666124 1 11.216007 3.019683 23.059197 1 12.898979 1.840140 25.634515 1 11.502413 2.849775 25.630659 1 11.540335 2.777625 27.944504 1 12.820348 1.465211 27.960657 1 12.922378 2.580274 23.232519 1 0.623641 0.330621 24.108183 1 10.374894 0.867835 24.305448 1 -0.089236 -0.089457 26.790065 1 10.057648 1.208902 26.728643 1 0.093618 0.187193 29.644120 1 10.172724 1.278992 29.591304 1 12.548761 2.247932 20.893712 1 10.978220 6.703599 28.426999 1 13.653613 8.350587 35.611161 1 15.480092 8.690119 35.168132 1 8.846785 0.334571 33.284757 1 12.892641 10.091989 33.967237 1 14.550547 7.784808 32.727114 1 12.966021 7.602128 33.340917 1 13.515022 9.539425 31.102073 1 11.825548 8.884468 31.628056 1 12.269800 6.778338 30.676857 1 13.940960 6.834562 30.627605 1 14.040280 8.159929 28.588859 1 12.485162 8.972804 29.016122 1 14.066985 9.452533 13.599718 1 2.392106 2.662867 13.847132 1 4.070905 0.731647 15.067809 1 9.294484 2.422298 31.959322 1 10.157397 7.821750 33.404181 1 9.864479 5.972825 29.776993 1 6.584040 6.553382 31.990576 _______________________________________________________________________________ 28. Fig. S10d, d= 40.7, reformed SAM MD E=-1693.2441 eV, config= 992 box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 50 NGY= 50 NGZ= 280 NGXF= 72 NGYF= 72 NGZF= 420 16 8.879016 4.277142 21.099681 16 7.999657 4.232553 30.441771 16 4.870092 8.318122 17.019315 16 6.637147 7.860637 23.519810 16 11.723037 9.013759 16.499098 16 12.911689 9.418607 25.106045 16 5.312626 5.832192 36.549990 16 1.394209 7.610562 29.755972 16 12.741443 2.793880 32.748959 16 13.022519 3.588462 24.226079 16 8.617513 0.404427 38.569775 16 9.735092 9.794507 30.694219 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.376243 0.470388 8.318694 14 2.499601 0.656262 8.369873 14 10.120339 0.527468 8.385510 14 10.262606 7.135612 8.231283 14 6.437318 7.288696 8.287452 14 14.139311 7.146179 8.406167 14 8.219594 3.775994 8.335926 14 4.469874 3.987659 8.364088 14 12.123834 3.778259 8.251563 14 8.180874 1.636038 9.276910 14 4.505319 1.683010 9.064822 14 12.037627 1.682911 9.249950 14 12.197757 8.260047 9.162886 14 8.394420 8.327258 8.889744 14 16.021601 8.285091 9.268869 14 10.129322 4.917621 9.052253 14 6.336274 5.087064 9.073592 14 13.967196 4.956892 9.276119 14 8.113302 1.806026 11.679662 14 4.497778 1.822291 11.556130 14 12.084789 1.833472 11.651272 14 12.043934 8.479830 11.507850 14 8.292535 8.382226 11.119924 14 15.962091 8.356812 11.552583 14 10.140150 4.961586 11.393227 14 6.385285 5.252118 11.433222 14 14.036099 5.110883 11.626294 14 10.116152 2.829760 12.471170 14 2.558835 2.865805 12.451062 14 6.261788 3.111928 12.385071 14 11.991249 6.218595 12.151355 14 4.458597 6.232008 12.356594 14 8.371276 6.300867 12.336424 14 14.031049 9.541895 12.475893 14 6.532230 9.387150 12.186980 14 10.108981 9.529673 12.252651 14 9.465232 9.459861 14.414553 14 7.507593 8.157314 13.869473 14 8.391628 4.657754 15.138466 14 5.415924 5.794291 14.486285 14 11.052034 5.963817 14.345001 14 6.329395 3.604992 14.718265 14 10.548970 3.739723 14.715906 14 6.487380 7.385436 15.843929 14 8.867776 4.625964 18.994393 14 10.193715 7.698711 15.672866 14 8.499154 6.502455 16.887151 14 8.144221 5.324808 34.250326 14 9.127091 4.674616 32.201223 14 9.698838 6.413588 35.663828 14 11.607224 5.022974 35.372089 14 10.836951 3.373574 33.479680 14 2.462848 1.602932 37.939242 14 10.815272 4.062923 37.450006 14 7.275203 4.274014 36.682438 14 4.709263 0.740747 37.832273 14 8.978448 5.557964 37.737900 14 0.580567 0.113956 37.954404 14 10.655341 1.963747 38.414576 14 2.471545 3.893317 38.209247 14 5.930003 2.847241 38.259066 14 12.261603 5.610155 38.258509 14 4.569179 4.731887 38.333618 14 2.726006 2.972990 40.469374 14 6.615846 2.902072 40.438301 14 12.195664 5.988678 40.421217 14 4.720412 6.174964 40.281728 14 8.586134 6.186271 40.010159 14 14.221137 9.481180 40.641638 14 6.318944 9.612678 40.240047 14 10.195787 9.734102 40.106195 14 10.356295 2.771270 40.571991 14 6.449360 0.590338 41.105521 14 2.568951 0.782554 41.137151 14 10.222470 0.696809 41.446332 14 10.345061 7.494619 40.834711 14 6.580905 7.336507 41.017790 14 14.257524 7.110797 40.934200 14 8.564468 4.068238 41.046379 14 4.647017 4.066433 41.335370 14 12.227562 3.942893 41.351008 14 6.388037 0.549328 43.440870 14 2.699647 0.588719 43.436624 14 12.145836 3.863355 43.688205 14 10.377449 7.303247 43.303580 14 4.536865 3.937271 43.751649 14 8.275490 3.958279 43.470777 14 10.116822 0.514371 43.701965 14 14.188650 7.110974 43.342372 14 6.484282 7.350671 43.527922 14 14.067798 5.036415 44.388380 14 6.463298 5.119515 44.352561 14 10.235465 5.095022 44.246782 14 15.933858 8.287803 44.327807 14 4.562755 1.629565 44.299117 14 8.223057 1.694257 44.273966 14 12.174542 1.586568 44.305657 14 8.476168 8.294448 44.259894 14 12.225576 8.242404 44.255513 14 14.058020 5.066642 46.639940 14 6.404292 5.066642 46.639940 14 10.231160 5.066642 46.639940 14 15.971450 8.380802 46.639940 14 8.317732 8.380802 46.639940 14 12.144590 8.380802 46.639940 14 12.144590 1.752482 46.639940 14 4.490862 1.752482 46.639940 14 8.317732 1.752482 46.639940 14 6.404302 9.485522 47.421080 14 12.144590 6.171362 47.421080 14 6.404302 2.857202 47.421080 14 14.058020 9.485522 47.421080 14 10.231160 9.485522 47.421080 14 4.490862 6.171362 47.421080 14 2.577432 2.857202 47.421080 14 8.317732 6.171362 47.421080 14 10.231160 2.857202 47.421080 14 6.404302 9.485522 49.764560 14 4.490862 6.171362 49.764560 14 10.231160 2.857202 49.764560 14 2.577432 2.857202 49.764560 14 12.144590 6.171362 49.764560 14 6.404302 2.857202 49.764560 14 8.317732 6.171362 49.764560 14 14.058020 9.485522 49.764560 14 10.231160 9.485522 49.764560 14 12.144590 3.961922 50.545700 14 6.404302 7.276082 50.545700 14 8.317732 3.961922 50.545700 14 14.058020 7.276082 50.545700 14 4.490862 3.961922 50.545700 14 10.231160 7.276082 50.545700 14 2.577432 0.647762 50.545700 14 6.404302 0.647762 50.545700 14 10.231160 0.647762 50.545700 6 8.508324 5.230812 22.637501 6 8.989241 4.661606 23.957657 6 8.601853 5.397898 25.267184 6 9.339815 4.850662 26.477704 6 8.519738 5.108780 27.792606 6 9.236573 4.643713 29.100683 6 4.914768 10.068398 16.638718 6 4.964182 10.884395 17.924042 6 6.132761 10.553555 18.906779 6 5.756944 10.343140 20.411142 6 6.791062 9.678701 21.304280 6 17.681422 9.493809 22.724756 6 12.564882 7.884776 17.590440 6 11.963445 7.426245 18.947519 6 12.355299 8.240409 20.202435 6 11.445008 7.775326 21.384920 6 11.432185 8.562785 22.737319 6 12.860248 8.784272 23.357282 6 4.529801 5.204307 34.935752 6 3.972719 6.326769 34.093862 6 4.268576 6.247296 32.630142 6 3.601853 7.432410 31.995250 6 4.054681 7.811532 30.593181 6 2.896156 8.558290 29.874372 6 13.073724 1.742885 27.977442 6 12.227771 1.069574 30.381155 6 12.399383 1.151977 31.927154 6 13.180719 2.459601 25.620449 6 13.169201 2.966160 27.043723 6 13.081194 2.051484 29.491435 6 13.967683 9.122631 37.340867 6 13.644346 9.769518 35.998143 6 12.539001 9.091563 35.219244 6 12.120751 10.094380 34.160401 6 11.382429 9.419656 33.025000 6 10.805616 10.457910 32.077533 1 13.953602 5.057246 0.550367 1 6.443706 5.070547 0.429956 1 10.221598 5.041917 0.545529 1 15.961613 8.297920 0.506115 1 8.374699 8.413392 0.505250 1 12.094288 8.532962 0.533344 1 12.243437 1.665320 0.546083 1 4.552945 1.780986 0.550190 1 8.287508 1.783816 0.526299 1 7.431538 5.405177 22.572315 1 8.920990 6.285038 22.545055 1 10.144095 4.749568 23.960095 1 8.791549 3.548786 24.090682 1 8.838488 6.486879 25.195567 1 7.549298 5.290800 25.426578 1 10.394277 5.244356 26.566390 1 9.431598 3.755128 26.385492 1 7.551200 4.573590 27.708156 1 8.298556 6.175198 27.983380 1 9.983453 5.357984 29.441186 1 9.764022 3.701607 28.981926 1 6.241925 8.322775 24.731766 1 4.012073 10.294785 16.069299 1 5.788293 10.171463 16.047210 1 4.025601 10.644392 18.405232 1 16.268186 11.951662 17.669699 1 6.501438 9.561870 18.499876 1 6.971488 11.310501 18.921602 1 4.874775 9.643597 20.418245 1 16.877875 11.331617 20.800137 1 7.750182 10.308588 21.409188 1 7.192266 8.712359 20.838587 1 5.116167 9.486742 22.619832 1 18.030402 10.275928 23.404075 1 11.860406 10.799002 24.713710 1 13.620149 8.124394 17.786459 1 12.686585 7.003405 16.988281 1 12.274325 6.387843 19.092845 1 10.835368 7.463080 18.809167 1 13.473333 8.206297 20.347660 1 12.134220 9.303029 20.142600 1 11.602781 6.711314 21.598000 1 10.395621 7.870434 20.957379 1 5.061216 -1.928650 23.471350 1 10.892405 9.539323 22.617648 1 13.470952 9.424417 22.675874 1 13.261036 7.776754 23.386115 1 12.088227 3.971065 52.052166 1 8.218705 3.952157 52.080062 1 14.193682 7.289798 52.037281 1 6.561688 7.272912 52.042235 1 4.611425 4.051739 52.005617 1 10.268237 7.299498 52.085192 1 2.661858 0.753784 52.041730 1 6.460914 0.735294 52.036886 1 10.214317 0.678574 52.047219 1 12.407121 7.539457 31.005797 1 3.827658 4.447509 35.206280 1 5.385923 4.691096 34.465870 1 4.348528 7.325334 34.402059 1 14.412706 6.457491 34.382858 1 5.402972 6.141729 32.443407 1 3.906881 5.337758 32.124310 1 3.735441 8.315462 32.671776 1 2.497183 7.250749 32.038398 1 4.231615 6.880985 30.033576 1 5.025855 8.332401 30.593296 1 3.177201 8.695076 28.825699 1 2.745403 9.542595 30.351310 1 14.121763 1.943980 25.379214 1 12.095661 1.275170 27.750425 1 13.742277 0.942667 27.619602 1 12.576338 0.021916 30.076548 1 11.143566 1.127393 30.120372 1 12.382400 1.665030 25.515996 1 0.754024 3.619565 27.161310 1 2.560995 3.652785 27.305968 1 1.257557 3.122209 29.575647 1 2.670075 2.010739 29.822265 1 1.704394 0.512011 32.335738 1 11.485265 0.701528 32.348496 1 11.657371 3.663663 24.271003 1 8.954792 9.061146 31.546113 1 13.211303 8.464988 37.811553 1 14.936664 8.533607 37.325259 1 8.859784 -0.243639 35.366321 1 7.617178 0.883442 36.180782 1 12.847517 8.179799 34.790638 1 11.618016 8.912905 35.882376 1 12.990080 10.698348 33.804207 1 5.730111 0.880184 34.675849 1 10.523329 8.835637 33.381706 1 12.112029 8.790257 32.458851 1 11.625482 11.031140 31.588608 1 10.136932 11.300166 32.512475 1 13.863855 9.597979 13.962902 1 2.490129 2.910357 13.987375 1 3.116240 0.689076 15.116412 1 10.270309 2.078163 34.018827 1 9.967253 7.908039 35.394838 1 9.722341 6.042374 31.927891 1 6.925006 6.206541 34.014965 _______________________________________________________________________________ 29. Fig. S10e, d= 39.7, reformed SAM MD E=-1695.6952 eV, config= 224 box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 50 NGY= 50 NGZ= 280 NGXF= 72 NGYF= 72 NGZF= 420 16 8.423867 3.881043 19.001369 16 9.996203 5.358189 27.875968 16 5.188667 8.447076 17.364378 16 3.490785 7.143731 25.993207 16 11.890046 8.246594 16.979555 16 7.211798 0.615556 24.496499 16 5.014202 5.055916 35.071306 16 4.196720 3.888260 26.856836 16 11.095333 2.899894 31.442690 16 13.039891 3.568503 23.734281 16 8.410726 0.912532 37.485787 16 13.088752 8.727290 28.998325 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.182818 0.731806 8.373835 14 2.552781 0.839924 8.305861 14 10.202445 0.623339 8.372098 14 10.075872 7.297933 8.271855 14 6.273607 7.327420 8.356726 14 13.974702 7.421422 8.311659 14 8.286246 3.924433 8.300917 14 4.366436 4.061662 8.321461 14 11.979611 4.018358 8.242007 14 8.229782 1.681932 9.099713 14 4.381480 1.934525 9.348867 14 12.083686 1.863080 9.184248 14 11.982714 8.417917 9.102109 14 8.210487 8.529193 8.933433 14 15.858828 8.404316 9.349929 14 10.143518 5.120127 9.111348 14 6.371990 5.071992 8.992634 14 13.858346 5.187843 9.049914 14 8.518310 1.669994 11.542078 14 4.515732 1.833294 11.761337 14 12.348493 1.737358 11.626832 14 12.181389 8.391679 11.600193 14 8.442307 8.396509 11.209268 14 15.948060 8.234435 11.787420 14 10.503373 5.049055 11.480375 14 6.616217 4.934001 11.288683 14 13.952092 5.144651 11.494143 14 10.384304 2.874913 12.431047 14 2.630989 3.028035 12.478408 14 6.631582 2.849319 12.326697 14 12.228571 6.282688 12.638970 14 4.630471 5.914486 12.127284 14 8.524770 6.165642 11.897062 14 14.045909 9.482306 12.541198 14 6.507882 9.331617 12.155008 14 10.209209 9.462865 12.314594 14 9.448042 9.205825 14.565309 14 7.152850 8.591745 14.302354 14 7.985439 6.428040 14.170457 14 5.231476 5.572486 14.376699 14 11.516628 5.855973 14.869199 14 7.000840 3.983028 14.654766 14 10.011008 4.156019 14.497737 14 6.003782 7.273625 15.771417 14 8.774162 3.984726 16.757530 14 10.158748 7.449329 15.962258 14 8.318929 6.232602 16.565948 14 8.405757 4.592484 33.120097 14 8.861274 6.021795 29.749184 14 9.301190 6.415786 34.595889 14 11.094603 5.025623 34.045491 14 9.203253 3.911300 31.052402 14 2.303157 1.462792 37.322362 14 10.446409 4.164408 36.205753 14 7.037028 3.853331 35.449299 14 4.346903 0.364928 36.976794 14 8.498383 5.536153 36.582609 14 0.340707 0.234270 36.841763 14 10.422679 2.102422 37.319723 14 13.869843 3.834539 37.258222 14 5.703217 2.468616 37.324578 14 12.418254 5.560556 36.604229 14 4.594710 4.638390 37.289733 14 2.429931 2.928594 39.588136 14 6.484841 2.881031 39.523279 14 12.070640 6.077492 38.963913 14 4.487873 5.996242 39.419742 14 8.249799 6.442283 38.880733 14 14.044688 9.622549 39.454916 14 6.150790 9.634703 39.209035 14 10.191039 9.856871 39.296038 14 10.201011 2.809795 39.585508 14 6.406966 0.723649 40.362033 14 2.365320 0.629507 40.177717 14 10.140696 0.632397 40.502093 14 10.268150 7.463940 39.657009 14 6.307053 7.369223 39.969790 14 14.001054 7.219818 39.823627 14 8.374733 4.244467 39.862109 14 4.518387 3.810907 40.356692 14 12.026710 4.122055 40.377643 14 6.542685 0.619868 42.673417 14 2.577569 0.565677 42.510322 14 12.133745 4.131678 42.754986 14 10.288081 7.334139 42.171622 14 4.482926 3.924840 42.701938 14 8.331625 4.202216 42.299683 14 10.267275 0.801751 42.816422 14 14.021950 7.389221 42.309880 14 6.356705 7.403025 42.458361 14 14.112396 5.243376 43.327615 14 6.410689 5.176046 43.295640 14 10.166820 5.270394 43.335526 14 15.885900 8.475279 43.318401 14 4.513092 1.645899 43.313498 14 8.337264 2.006545 43.326776 14 12.275872 1.844640 43.364341 14 8.402443 8.303216 43.244402 14 12.090392 8.325996 43.288206 14 14.058020 5.066642 45.639940 14 6.404292 5.066642 45.639940 14 10.231160 5.066642 45.639940 14 15.971450 8.380802 45.639940 14 8.317732 8.380802 45.639940 14 12.144590 8.380802 45.639940 14 12.144590 1.752482 45.639940 14 4.490862 1.752482 45.639940 14 8.317732 1.752482 45.639940 14 6.404302 9.485522 46.421080 14 12.144590 6.171362 46.421080 14 6.404302 2.857202 46.421080 14 14.058020 9.485522 46.421080 14 10.231160 9.485522 46.421080 14 4.490862 6.171362 46.421080 14 2.577432 2.857202 46.421080 14 8.317732 6.171362 46.421080 14 10.231160 2.857202 46.421080 14 6.404302 9.485522 48.764560 14 4.490862 6.171362 48.764560 14 10.231160 2.857202 48.764560 14 2.577432 2.857202 48.764560 14 12.144590 6.171362 48.764560 14 6.404302 2.857202 48.764560 14 8.317732 6.171362 48.764560 14 14.058020 9.485522 48.764560 14 10.231160 9.485522 48.764560 14 12.144590 3.961922 49.545700 14 6.404302 7.276082 49.545700 14 8.317732 3.961922 49.545700 14 14.058020 7.276082 49.545700 14 4.490862 3.961922 49.545700 14 10.231160 7.276082 49.545700 14 2.577432 0.647762 49.545700 14 6.404302 0.647762 49.545700 14 10.231160 0.647762 49.545700 6 9.402638 4.624293 20.426333 6 8.345596 4.737007 21.532657 6 8.898957 5.411698 22.795873 6 8.379888 4.910956 24.148964 6 9.022988 5.788681 25.238539 6 8.586446 5.612148 26.711996 6 5.377618 7.144878 18.651177 6 5.530998 7.599890 20.097158 6 5.117498 6.501355 21.091202 6 5.752175 6.874804 22.425282 6 5.016780 6.285563 23.628379 6 15.790687 7.424731 24.375788 6 12.208752 7.497053 18.596206 6 11.722659 8.242008 19.841494 6 12.289976 7.566730 21.107655 6 11.686789 7.935551 22.489414 6 11.402527 9.451806 22.616181 6 5.617823 -0.200438 24.121537 6 3.644796 4.250657 34.068770 6 4.056262 4.108538 32.609487 6 5.181139 3.135952 32.283157 6 5.536507 3.081466 30.775616 6 4.520859 3.137222 29.611462 6 5.227076 3.182442 28.228153 6 11.238617 1.207500 26.477433 6 11.626999 2.000638 28.820744 6 11.122144 1.578904 30.175944 6 11.648834 2.974401 24.745496 6 12.160565 2.315347 26.014507 6 11.626832 0.775777 27.892303 6 13.843319 9.538074 36.242106 6 7.635841 0.283584 34.966164 6 13.105631 9.286446 33.798524 6 6.506404 0.037466 32.744741 6 12.100989 9.249227 31.407732 6 13.089637 9.827205 30.397188 1 14.054250 5.074871 0.529921 1 6.399474 5.068883 0.531087 1 10.226178 5.067784 0.531450 1 15.963993 8.388237 0.531394 1 8.316071 8.371990 0.530378 1 12.143583 8.380153 0.530160 1 12.141322 1.751326 0.530905 1 4.492393 1.754150 0.529507 1 8.306793 1.756780 0.531221 1 9.871056 5.603763 20.171430 1 10.200984 3.885939 20.675431 1 7.971431 3.725810 21.765922 1 7.480516 5.309781 21.145235 1 9.993642 5.356079 22.797773 1 8.689317 6.492408 22.730642 1 8.617565 3.837673 24.301514 1 7.279595 4.980949 24.188542 1 8.826776 6.844736 24.959688 1 10.123502 5.681464 25.168431 1 7.930294 4.719044 26.819511 1 7.997790 6.478348 27.050217 1 15.854917 6.247862 26.496726 1 6.265680 6.532711 18.354323 1 4.481904 6.477635 18.578795 1 16.400875 8.494646 20.300755 1 6.575418 7.898265 20.291242 1 4.006925 6.461323 21.182281 1 5.437845 5.509912 20.754962 1 17.201596 7.979330 22.508275 1 6.815227 6.634569 22.418180 1 5.712699 5.763855 24.322084 1 4.282151 5.510687 23.295019 1 14.979729 7.854758 23.734625 1 16.528642 8.257206 24.520941 1 7.019351 0.670166 25.839869 1 13.320312 7.394195 18.593752 1 11.801762 6.448361 18.614465 1 10.622708 8.207240 19.851490 1 12.014138 9.310737 19.777484 1 12.255195 6.478132 20.940120 1 13.358368 7.827198 21.173082 1 12.353819 7.573356 23.281557 1 10.701762 7.464312 22.661688 1 4.685034 -0.280949 22.146911 1 6.395922 0.157343 22.105693 1 11.326275 8.779376 24.680894 1 4.754210 0.406803 24.459067 1 12.146187 3.958227 51.048649 1 8.319495 3.949959 51.048327 1 14.054203 7.297775 51.047935 1 6.396517 7.296342 51.049040 1 4.490148 3.962177 51.049268 1 10.239421 7.274694 51.048874 1 2.569082 0.651549 51.047915 1 6.412026 0.645677 51.048456 1 10.225010 0.644398 51.047536 1 3.003425 3.591911 27.423565 1 2.846219 5.010855 34.150461 1 3.275858 3.319854 34.539133 1 4.307456 5.121106 32.232609 1 3.146241 3.816275 32.059994 1 6.118362 3.446876 32.806139 1 4.930020 2.139716 32.702333 1 6.140464 2.185470 30.644429 1 6.227568 3.913193 30.578031 1 3.808704 3.984964 29.718491 1 3.901277 2.207422 29.613900 1 5.509616 2.139239 27.941489 1 6.168807 3.787915 28.240341 1 11.022363 2.289409 24.130239 1 10.194757 1.588084 26.498183 1 11.256857 0.373718 25.749634 1 10.960385 2.797994 28.422100 1 1.164383 2.445522 28.917854 1 11.017711 3.852064 25.007518 1 0.754362 3.118687 26.785720 1 1.696168 1.929650 25.868334 1 1.143190 0.297046 27.897927 1 10.917925 0.028252 28.261190 1 11.771121 0.788123 30.608969 1 10.094826 1.140367 30.093028 1 12.900970 2.667875 22.742991 1 14.089785 9.304060 28.281128 1 13.047152 8.921843 36.681323 1 14.754756 8.918723 36.127356 1 8.371404 1.048876 34.662627 1 6.718486 0.830915 35.205293 1 14.069475 8.954117 33.357373 1 12.597431 8.376998 34.161707 1 6.930867 1.028352 32.544666 1 5.514055 0.217760 33.194973 1 5.326523 -0.602939 31.019058 1 12.275683 8.170977 31.537279 1 14.105851 9.907099 30.845168 1 7.041652 0.904474 30.079009 1 13.928847 9.570677 14.034471 1 2.530899 3.121601 13.975849 1 3.913792 0.598298 15.240395 1 8.521845 2.925096 30.142525 1 8.914467 7.710436 33.935281 1 9.687612 7.111283 30.445517 1 7.335803 5.562879 32.640193 _______________________________________________________________________________ 30. Fig. S10f, d= 39.7, reformed SAM MD E=-1696.6056 eV, config= 528 box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 50 NGY= 50 NGZ= 280 NGXF= 72 NGYF= 72 NGZF= 420 16 8.277542 2.325534 17.368563 16 6.304604 5.220626 26.273615 16 5.210959 8.158198 17.823938 16 13.748404 2.972235 24.120947 16 11.761480 7.858899 17.262034 16 11.814954 9.649725 24.811174 16 4.656824 5.704300 35.658678 16 4.837450 1.812663 28.415349 16 10.577255 2.889490 32.251601 16 3.722609 -2.945440 26.650766 16 8.271923 0.370791 37.445812 16 13.046010 6.867770 31.129972 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.376486 0.538884 8.386745 14 2.468853 0.748388 8.330834 14 10.122308 0.533119 8.314552 14 10.249340 7.171327 8.284013 14 6.471017 7.376844 8.361518 14 14.199915 7.167933 8.369375 14 8.210355 3.966569 8.183027 14 4.451089 3.825088 8.271697 14 12.210818 3.794678 8.229946 14 8.263833 1.788476 9.013205 14 4.505539 1.688112 9.284241 14 12.004363 1.668079 9.144439 14 12.166366 8.218506 9.094241 14 8.380963 8.455443 9.028560 14 16.005441 8.377060 9.400394 14 10.208163 4.910974 8.803356 14 6.288670 5.075843 8.973197 14 14.055063 4.921651 9.135814 14 8.263907 1.789625 11.535630 14 4.508023 1.729185 11.672287 14 12.047084 1.582717 11.529812 14 12.134527 8.203360 11.588597 14 8.370006 8.317543 11.377498 14 15.887650 8.334953 11.773041 14 10.180087 4.961989 11.196258 14 6.441904 5.174117 11.262073 14 14.051913 4.805999 11.560103 14 10.175838 2.797472 12.278009 14 2.467544 2.618078 12.433212 14 6.417921 2.964455 12.420404 14 12.144398 5.890573 12.294921 14 4.518108 6.020619 12.269101 14 8.399467 6.135339 12.093497 14 13.935441 9.620212 12.401493 14 6.466691 9.304891 12.351583 14 10.204272 9.244780 12.557713 14 9.539538 9.089893 14.908012 14 7.251409 8.666077 14.524989 14 7.427523 6.020429 14.167280 14 5.081336 5.919666 14.538827 14 10.720019 5.642677 14.166873 14 5.956055 3.584525 14.637018 14 10.180104 3.463340 14.616235 14 6.250342 7.234604 16.190340 14 8.000217 3.756683 15.721830 14 10.245594 7.020363 15.924002 14 8.183179 5.939274 16.600196 14 7.587296 5.138974 33.853451 14 7.059842 4.136792 27.843830 14 9.380669 6.316570 34.821552 14 11.322508 4.977593 34.706095 14 8.677578 4.007181 32.061910 14 2.399060 1.374283 37.038841 14 9.754231 3.811970 36.121402 14 6.605618 4.502641 35.965067 14 4.707241 0.572443 36.999932 14 8.399353 5.500584 36.976588 14 0.325369 0.113791 36.722165 14 10.194089 1.823693 37.470749 14 13.533440 3.610026 37.243284 14 5.851037 2.735783 37.398372 14 11.745351 5.027358 37.048011 14 4.272517 4.529903 37.567464 14 2.556143 2.871748 39.419671 14 6.326516 2.768434 39.632566 14 11.981647 5.987820 39.180868 14 4.534037 6.117154 39.438595 14 8.332500 6.131407 39.291054 14 13.974427 9.462231 39.541272 14 6.382682 9.539966 39.023031 14 10.345556 9.694240 39.334813 14 9.983951 2.585248 39.650177 14 6.363370 0.634271 40.574128 14 2.571099 0.645002 40.003883 14 10.308404 0.365593 40.293958 14 10.254542 7.287305 40.053289 14 6.399849 7.314566 39.915218 14 13.919212 7.099895 39.871099 14 8.214479 3.960625 40.204056 14 4.406291 4.007895 40.385194 14 11.939241 3.890137 39.962981 14 6.372950 0.495432 42.917536 14 2.538584 0.602475 42.381011 14 12.143304 3.876890 42.365506 14 10.197696 6.935858 42.404004 14 4.360254 4.038784 42.672548 14 8.205623 3.971492 42.551775 14 10.287657 0.439902 42.568353 14 13.974125 7.285413 42.294127 14 6.487814 7.238706 42.308602 14 13.865394 5.177787 43.261610 14 6.362389 5.134239 43.345978 14 10.261019 4.775918 43.287466 14 15.976341 8.176723 43.189593 14 4.468581 1.770260 43.332476 14 8.412063 1.710098 43.264005 14 12.143545 1.681002 43.287735 14 8.397498 8.276107 43.226801 14 12.029101 8.119084 43.248895 14 14.058020 5.066642 45.639940 14 6.404292 5.066642 45.639940 14 10.231160 5.066642 45.639940 14 15.971450 8.380802 45.639940 14 8.317732 8.380802 45.639940 14 12.144590 8.380802 45.639940 14 12.144590 1.752482 45.639940 14 4.490862 1.752482 45.639940 14 8.317732 1.752482 45.639940 14 6.404302 9.485522 46.421080 14 12.144590 6.171362 46.421080 14 6.404302 2.857202 46.421080 14 14.058020 9.485522 46.421080 14 10.231160 9.485522 46.421080 14 4.490862 6.171362 46.421080 14 2.577432 2.857202 46.421080 14 8.317732 6.171362 46.421080 14 10.231160 2.857202 46.421080 14 6.404302 9.485522 48.764560 14 4.490862 6.171362 48.764560 14 10.231160 2.857202 48.764560 14 2.577432 2.857202 48.764560 14 12.144590 6.171362 48.764560 14 6.404302 2.857202 48.764560 14 8.317732 6.171362 48.764560 14 14.058020 9.485522 48.764560 14 10.231160 9.485522 48.764560 14 12.144590 3.961922 49.545700 14 6.404302 7.276082 49.545700 14 8.317732 3.961922 49.545700 14 14.058020 7.276082 49.545700 14 4.490862 3.961922 49.545700 14 10.231160 7.276082 49.545700 14 2.577432 0.647762 49.545700 14 6.404302 0.647762 49.545700 14 10.231160 0.647762 49.545700 6 7.490014 3.148936 18.842584 6 8.246533 3.634855 20.117963 6 7.171258 4.366316 20.995027 6 7.595061 4.325227 22.479518 6 6.988973 5.228385 23.561821 6 7.362400 4.615889 24.908801 6 3.831754 6.939049 18.195000 6 4.131750 5.555090 18.783671 6 2.870476 4.840851 19.252410 6 3.183917 3.533349 20.022860 6 13.751383 3.428699 21.275141 6 14.440252 2.746881 22.474386 6 11.450724 7.163238 18.966072 6 10.107169 7.704866 19.483514 6 9.795264 7.315530 20.974062 6 9.915516 8.405399 22.056163 6 11.310829 9.048777 22.137054 6 5.694402 0.233965 23.116230 6 3.699813 5.011248 34.059191 6 4.257530 3.939639 33.094464 6 3.965279 2.496351 33.498597 6 4.540835 1.423977 32.555494 6 4.129227 1.288326 31.079223 6 5.285501 1.388066 30.101844 6 13.037299 -0.257377 28.870567 6 12.040508 1.227534 30.772254 6 10.660214 1.894274 30.646920 6 3.163015 -1.422461 27.349777 6 2.103430 -1.637155 28.431913 6 12.327215 -0.197855 30.235479 6 14.268321 8.866334 36.252269 6 7.281824 -1.113121 35.365906 6 12.989865 9.953080 34.325857 6 14.031287 9.837113 33.183433 6 13.311368 9.534252 31.858789 6 12.345349 8.322024 31.878690 1 14.060060 5.078713 0.528888 1 6.410054 5.070308 0.531317 1 10.226839 5.063282 0.532975 1 15.965828 8.371178 0.531954 1 8.319937 8.380956 0.528673 1 12.130481 8.374856 0.529028 1 12.126988 1.769942 0.531842 1 4.493630 1.744301 0.528619 1 8.325303 1.753293 0.532181 1 6.679660 2.463949 19.166018 1 6.993342 4.060151 18.427516 1 9.061633 4.342651 19.847166 1 8.690525 2.799315 20.688088 1 7.029740 5.401137 20.632319 1 6.184661 3.872295 20.893862 1 8.694362 4.481612 22.529075 1 7.460101 3.284848 22.808226 1 5.882710 5.267012 23.496765 1 7.334663 6.284235 23.410085 1 8.412103 4.785523 25.191658 1 7.189690 3.525435 24.832025 1 12.442723 2.845024 23.777658 1 3.105600 6.940032 17.342878 1 3.355475 7.508355 19.011722 1 4.800301 5.662195 19.651928 1 4.662191 4.906362 18.037629 1 13.807737 5.524114 19.929751 1 2.202749 4.650639 18.398834 1 15.734652 3.588948 20.280160 1 3.036086 2.600624 19.417408 1 1.319108 2.905240 21.045568 1 13.474940 4.472267 21.573159 1 15.503385 3.069111 22.535486 1 2.979397 1.670146 22.290371 1 10.656252 9.019712 25.088458 1 12.280484 7.561245 19.591130 1 11.559199 6.062515 18.976394 1 9.282481 7.378193 18.778059 1 10.085648 8.813743 19.418619 1 8.803680 6.834368 21.042369 1 10.524715 6.534966 21.250590 1 9.749691 7.871725 23.013359 1 9.137383 9.192345 22.013480 1 11.518991 9.465606 21.151680 1 12.087615 8.279318 22.313694 1 4.829810 0.910171 23.129299 1 6.551100 0.872346 22.822461 1 12.156916 3.950042 51.049809 1 8.314493 3.961282 51.048732 1 14.060461 7.277479 51.049355 1 6.405521 7.272322 51.049698 1 4.498123 3.947348 51.050370 1 10.216540 7.288963 51.049387 1 2.570981 0.651273 51.048245 1 6.407904 0.651392 51.049107 1 10.230271 0.623887 51.048350 1 4.130431 2.937029 28.709254 1 3.727525 5.957792 33.509221 1 2.689907 4.806027 34.426078 1 5.349520 4.086337 32.928921 1 3.754071 4.143393 32.116570 1 4.465363 2.281621 34.464006 1 2.860838 2.379025 33.672399 1 4.433577 0.441621 33.045369 1 5.614904 1.625411 32.556209 1 3.382326 2.051395 30.835620 1 3.583447 0.324021 30.964728 1 5.875262 0.462681 29.968860 1 6.009738 2.161181 30.458157 1 8.426615 9.093014 26.524748 1 13.878392 0.462947 28.898997 1 6.636852 10.048360 28.057947 1 12.797127 1.929192 30.373771 1 12.277774 1.212293 31.872896 1 15.507180 -0.818786 27.699792 1 14.053856 -2.198602 29.272216 1 1.273246 -2.270407 28.049410 1 1.458263 -0.711585 30.998477 1 17.140991 9.158350 30.202503 1 9.821495 1.164511 30.670186 1 10.568452 2.530598 29.766968 1 3.205304 -3.730438 27.625481 1 12.625779 7.142200 29.872751 1 14.372447 7.944238 36.855876 1 15.222443 9.058452 35.725789 1 6.376093 -1.057930 35.981747 1 7.242941 -2.103512 34.874703 1 6.242263 0.054542 33.887019 1 7.376890 0.986819 34.832009 1 14.786825 9.029739 33.417856 1 14.603038 10.772095 33.073704 1 14.036646 9.367068 31.025823 1 12.718191 10.449315 31.590572 1 11.411351 8.519618 31.329414 1 12.020285 8.030717 32.900793 1 13.839902 9.679741 13.918162 1 2.437447 2.703058 13.930810 1 4.251190 0.311476 15.738445 1 7.933879 3.048597 31.157000 1 9.612210 7.816458 34.715896 1 6.470926 5.019333 28.944348 1 6.565877 6.075150 33.243993 _______________________________________________________________________________ 31. Fig. S10g, d= 39.7, reformed SAM MD E=-1690.5054 eV, config= 993 box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 50 NGY= 50 NGZ= 280 NGXF= 72 NGYF= 72 NGZF= 420 16 7.999492 2.214897 17.469166 16 6.141592 5.159349 26.249373 16 5.101938 8.140245 17.813487 16 13.712348 2.862631 23.539652 16 11.807194 7.508485 17.337892 16 11.391009 9.228937 25.089027 16 4.885553 5.598080 35.272478 16 5.025170 2.034617 28.232124 16 10.321329 2.743388 32.222429 16 3.619452 -3.229091 26.815046 16 8.236595 0.580140 37.594471 16 13.440562 6.730746 31.200943 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.335431 0.685750 8.357216 14 2.665469 0.692067 8.273465 14 10.228579 0.787325 8.347125 14 10.293592 7.359835 8.294051 14 6.414170 7.434410 8.199725 14 13.972736 7.326542 8.302830 14 8.272602 3.957685 8.285944 14 4.555233 4.040391 8.311588 14 12.191565 4.027230 8.351392 14 8.185116 1.749167 9.131666 14 4.557339 1.840036 9.343292 14 12.271492 1.808674 9.212534 14 12.123253 8.479450 9.174682 14 8.285696 8.426673 9.016706 14 15.885700 8.455583 8.930307 14 10.156278 5.147160 8.944204 14 6.409832 5.234712 9.011770 14 14.121338 5.137895 9.139103 14 8.176019 1.633577 11.619366 14 4.411604 1.564345 11.725655 14 12.100434 1.798121 11.691261 14 12.159219 8.265307 11.428179 14 8.208148 8.272155 11.342807 14 16.149109 8.314424 11.281289 14 10.161543 4.973281 11.266980 14 6.089039 5.024736 11.299420 14 14.163116 5.080636 11.456226 14 10.051646 2.793873 12.261659 14 2.611108 2.837294 12.373891 14 6.208636 2.686296 12.375605 14 12.063090 5.915087 12.011010 14 4.558597 6.162062 12.525924 14 8.194071 5.961311 12.051259 14 14.220514 9.386131 12.088902 14 6.444960 9.507493 12.289442 14 10.185031 9.181407 12.137790 14 9.489528 9.159678 14.283502 14 7.063226 8.776596 14.408744 14 7.499632 6.474591 14.102299 14 4.938378 5.602920 14.855049 14 11.068604 5.470528 14.266702 14 5.881649 3.349723 14.609670 14 9.973556 3.406709 14.563873 14 6.291754 7.356619 16.217072 14 7.882824 3.562576 15.828838 14 10.393239 7.303746 15.672342 14 8.407813 6.015904 16.230540 14 8.085380 5.330808 33.835433 14 6.931080 3.920355 27.729924 14 9.463177 6.390375 35.305821 14 11.471471 5.222551 34.849287 14 8.522736 3.890118 32.092733 14 2.238167 1.450656 37.155037 14 10.058667 3.690825 36.117630 14 6.785792 4.164770 35.630706 14 4.365721 0.525223 37.045029 14 8.429481 5.155219 37.035201 14 0.332802 0.135891 37.202078 14 10.254274 1.809722 37.561627 14 13.494584 3.622739 37.210811 14 5.426353 2.735728 37.207480 14 11.772333 4.937397 37.198971 14 4.094381 4.729880 37.087629 14 2.508965 2.748291 39.529877 14 6.525334 2.812774 39.284882 14 11.931652 6.081917 39.235752 14 4.464872 5.899809 39.176913 14 8.276014 6.016264 39.289115 14 14.073087 9.530148 39.622317 14 6.326116 9.378307 39.502776 14 10.221278 9.580829 39.269106 14 10.116212 2.684082 39.633314 14 6.332370 0.718630 40.236981 14 2.547710 0.485255 40.208830 14 10.306530 0.482769 40.489992 14 10.088901 7.363453 39.946991 14 6.232997 7.040160 40.102593 14 14.021445 7.079130 39.907830 14 8.354184 3.935404 40.391033 14 4.500750 3.798019 40.188822 14 11.999052 3.983700 40.230548 14 6.509908 0.790118 42.541306 14 2.760880 0.424363 42.495890 14 12.136543 3.738484 42.578429 14 10.370166 7.399451 42.379203 14 4.513997 3.821934 42.507197 14 8.351008 4.036315 42.766841 14 10.256886 0.658190 42.748431 14 14.021319 7.134212 42.431325 14 6.320072 7.322204 42.576589 14 14.063784 4.852480 43.209337 14 6.350010 5.063612 43.288387 14 10.405099 5.140755 43.299472 14 15.802546 8.392944 43.357166 14 4.592507 1.665929 43.327432 14 8.408857 1.844142 43.399660 14 12.393852 1.511351 43.352450 14 8.355714 8.243574 43.299955 14 12.237268 8.500562 43.200575 14 14.058020 5.066642 45.639940 14 6.404292 5.066642 45.639940 14 10.231160 5.066642 45.639940 14 15.971450 8.380802 45.639940 14 8.317732 8.380802 45.639940 14 12.144590 8.380802 45.639940 14 12.144590 1.752482 45.639940 14 4.490862 1.752482 45.639940 14 8.317732 1.752482 45.639940 14 6.404302 9.485522 46.421080 14 12.144590 6.171362 46.421080 14 6.404302 2.857202 46.421080 14 14.058020 9.485522 46.421080 14 10.231160 9.485522 46.421080 14 4.490862 6.171362 46.421080 14 2.577432 2.857202 46.421080 14 8.317732 6.171362 46.421080 14 10.231160 2.857202 46.421080 14 6.404302 9.485522 48.764560 14 4.490862 6.171362 48.764560 14 10.231160 2.857202 48.764560 14 2.577432 2.857202 48.764560 14 12.144590 6.171362 48.764560 14 6.404302 2.857202 48.764560 14 8.317732 6.171362 48.764560 14 14.058020 9.485522 48.764560 14 10.231160 9.485522 48.764560 14 12.144590 3.961922 49.545700 14 6.404302 7.276082 49.545700 14 8.317732 3.961922 49.545700 14 14.058020 7.276082 49.545700 14 4.490862 3.961922 49.545700 14 10.231160 7.276082 49.545700 14 2.577432 0.647762 49.545700 14 6.404302 0.647762 49.545700 14 10.231160 0.647762 49.545700 6 6.873768 3.085140 18.645510 6 7.873132 3.651943 19.645171 6 7.268419 4.391389 20.845587 6 7.872786 4.262500 22.260420 6 6.821675 4.810414 23.263139 6 7.286648 4.692278 24.726835 6 3.723624 7.014578 17.751554 6 4.065930 5.679301 18.396273 6 2.825171 4.851306 18.639758 6 3.168971 3.642884 19.527884 6 13.700623 3.449060 20.728132 6 14.514052 2.776791 21.860701 6 11.262914 7.218532 19.052925 6 9.907983 7.710151 19.591553 6 9.875378 7.312607 21.089918 6 10.024891 8.435866 22.128090 6 11.377659 9.076335 22.243276 6 5.843036 0.032361 23.453646 6 3.646675 5.128244 33.896419 6 3.940725 3.970609 32.945182 6 3.514725 2.558091 33.403443 6 4.303440 1.600132 32.491687 6 4.010635 1.917445 31.008180 6 5.234722 1.722942 30.121575 6 12.820855 -0.391707 29.034232 6 11.644366 0.698794 31.135123 6 10.308268 1.394474 31.016493 6 3.347387 -1.613796 27.776587 6 2.198126 -1.670092 28.848251 6 11.763117 -0.512128 30.194065 6 14.343119 8.837930 36.746627 6 7.391442 -1.284417 35.866470 6 13.139617 9.646934 34.715344 6 14.269341 9.572527 33.705257 6 13.788264 9.270967 32.280260 6 12.693886 8.187167 32.077166 1 14.066748 5.079014 0.527279 1 6.399241 5.076400 0.531177 1 10.224981 5.072019 0.530771 1 15.963019 8.386904 0.531279 1 8.315890 8.385031 0.527663 1 12.147475 8.394724 0.528049 1 12.130219 1.753131 0.529718 1 4.491322 1.750058 0.527792 1 8.324443 1.749093 0.530730 1 6.214544 2.327590 19.110057 1 6.239768 3.843539 18.150865 1 8.521184 4.381993 19.095166 1 8.561639 2.817361 19.965849 1 7.153725 5.463607 20.530188 1 6.219264 4.005806 20.944123 1 8.826958 4.828212 22.382619 1 8.126080 3.200877 22.466823 1 5.858370 4.315962 23.065461 1 6.648046 5.873438 23.051372 1 8.098876 5.425727 24.863914 1 7.704987 3.696283 24.952500 1 13.230823 1.601780 23.699550 1 3.520445 6.818170 16.671664 1 2.842589 7.543979 18.151469 1 4.647952 5.836916 19.336060 1 4.755497 5.134575 17.701572 1 13.565005 5.487681 19.167554 1 2.331059 4.610431 17.663018 1 15.663228 3.758025 19.984190 1 3.240049 2.738099 18.880399 1 1.315393 2.879290 20.434576 1 13.404787 4.429863 21.126581 1 15.430994 3.375397 22.002540 1 3.358480 1.740849 21.664378 1 10.040735 9.211291 25.092950 1 12.106206 7.667282 19.603679 1 11.282331 6.142918 19.198165 1 9.104617 7.150807 19.068522 1 9.766523 8.783976 19.369142 1 8.894055 6.823969 21.278378 1 10.631999 6.527439 21.346775 1 9.834632 7.942670 23.112916 1 9.268600 9.254690 21.952011 1 11.545653 9.782684 21.394414 1 12.205450 8.317511 22.214162 1 5.219649 0.943095 23.399936 1 6.895403 0.398762 23.443425 1 12.141167 3.960051 51.049812 1 8.337579 3.952699 51.049941 1 14.061074 7.290308 51.050592 1 6.405639 7.268689 51.050394 1 4.509004 3.962016 51.050917 1 10.234565 7.271834 51.049348 1 2.574007 0.629730 51.050093 1 6.390651 0.636156 51.050010 1 10.240794 0.654141 51.050875 1 3.989325 2.911476 28.359681 1 3.544048 6.101711 33.351547 1 2.699079 4.960740 34.482961 1 5.011243 3.940206 32.640453 1 3.423333 4.244034 32.003739 1 3.749737 2.407957 34.473418 1 2.402567 2.465660 33.294468 1 4.092528 0.524989 32.704911 1 5.383738 1.762725 32.699530 1 3.580640 2.937359 30.845706 1 3.253705 1.182547 30.614681 1 5.543299 0.663172 30.207559 1 6.077191 2.369904 30.399486 1 8.878238 9.052176 26.959635 1 13.484002 0.482275 29.174143 1 6.503543 9.730814 28.092345 1 12.456211 1.441965 30.940930 1 11.778191 0.377216 32.181437 1 15.780241 -1.292038 28.241625 1 14.102021 -1.934165 29.836247 1 1.543497 -2.497300 28.565996 1 0.547026 -1.415470 30.795450 1 16.496079 9.203968 29.748449 1 9.479273 0.724683 31.287951 1 10.138446 1.783660 30.010157 1 4.346397 -3.906206 27.742169 1 13.940118 7.451966 30.160841 1 14.464574 8.078528 37.529266 1 15.323629 8.964322 36.235593 1 6.482519 -1.086520 36.495672 1 7.303019 -2.348953 35.512286 1 6.416606 -0.382245 34.209258 1 7.370254 0.721685 35.185308 1 15.043102 8.865907 34.005840 1 14.769396 10.552065 33.655578 1 14.665001 8.929132 31.729490 1 13.470827 10.219865 31.806716 1 11.803149 8.534296 31.525645 1 12.331281 7.779549 33.039943 1 14.204098 9.166397 13.594613 1 2.740493 2.997246 13.859183 1 4.188668 0.479730 14.986473 1 7.392313 3.654323 31.147904 1 9.510926 7.906723 35.389033 1 6.353648 4.866371 28.804272 1 7.073233 6.252871 33.175833 _______________________________________________________________________________ 32. Fig. S2, d= 27.171, cluster model #P B3LYP/6-31g* nosym empiricaldisp=gd3bj opt(readopt,maxcycles=40) Full point group C1 NOp 1 SCF Done: E(RB3LYP) = -8584.83929143 A.U. after 6 cycles 14 0.151169 0.162150 -9.999978 14 2.226544 -2.855642 -10.000029 14 -1.653296 -3.186474 -10.000013 14 -3.652111 0.050881 -9.999944 14 -2.059193 3.355971 -10.000037 14 -5.299183 -3.471423 -9.999908 1 0.151095 0.162067 -11.499970 1 2.226450 -2.855633 -11.500002 1 -1.653450 -3.186435 -11.500031 1 -3.652185 0.050940 -11.500033 1 -2.059126 3.355904 -11.499996 1 -5.299222 -3.471322 -11.500075 14 -0.151169 -0.162150 -0.000048 14 -2.226544 2.855642 0.000003 14 1.653296 3.186474 -0.000013 14 3.652111 -0.050881 -0.000082 14 2.059193 -3.355971 0.000011 14 5.299183 3.471423 -0.000118 1 -0.151095 -0.162067 1.499944 1 -2.226450 2.855633 1.499976 1 1.653450 3.186435 1.500005 1 3.652185 -0.050940 1.500007 1 2.059126 -3.355904 1.499970 1 5.299222 3.471322 1.500049 14 -3.583571 -2.159069 -9.179095 14 -1.807323 1.178991 -9.271899 14 0.205456 -2.020151 -9.167001 1 -3.354482 3.913784 -9.521656 1 -5.105290 -4.872858 -9.533039 1 3.348273 -1.990589 -9.540468 1 -4.899377 0.746511 -9.587032 1 -1.609102 -4.605388 -9.543133 1 1.336135 0.933262 -9.532919 1 -6.636262 -3.007412 -9.534239 1 2.490769 -4.248350 -9.542397 1 -0.962403 4.246508 -9.527814 14 -3.577282 -2.480965 -6.838894 14 -2.683484 0.827018 -7.165219 14 0.149423 -1.873739 -6.801766 14 -1.925120 -1.047813 -6.009345 1 -2.655706 2.107526 -6.488100 1 0.350369 -3.230041 -6.217081 1 -4.139923 0.550132 -7.345797 1 -3.338046 -3.929723 -6.578539 1 1.274983 -1.006425 -6.374953 1 -4.908571 -2.117127 -6.274114 16 -1.882974 -0.664202 -3.861777 6 -3.454041 0.263540 -3.458347 6 -3.644368 1.674086 -4.051209 6 -2.393107 2.565066 -3.925474 6 -2.118467 3.674952 -4.988482 6 -0.789098 3.597486 -5.843790 6 -0.173775 2.201387 -6.123090 16 1.671033 1.978160 -6.019927 1 -3.394212 0.316989 -2.366462 1 -4.304290 -0.375504 -3.709621 1 -3.984840 1.588374 -5.082909 1 -4.484618 2.124088 -3.505883 1 -1.543060 1.883440 -3.889990 1 -2.422058 3.030667 -2.937142 1 -2.974702 3.747023 -5.665389 1 -2.087186 4.643041 -4.476911 1 -0.028455 4.222086 -5.373877 1 -0.994728 4.072745 -6.809831 1 -0.603294 1.439340 -5.478015 1 -0.377421 1.905631 -7.150943 14 1.876935 1.245536 -3.982884 14 0.614407 2.783806 -2.799502 14 1.794045 -1.024021 -3.243201 14 3.915371 1.996932 -3.122717 1 -0.323207 3.675390 -3.469760 1 4.237993 3.339800 -3.678165 1 0.679086 -1.841775 -3.780192 1 3.060677 -1.655070 -3.721242 1 1.691059 3.760226 -2.467651 1 5.068614 1.083749 -3.371984 14 -0.199770 2.048775 -0.758973 14 1.782579 -1.183383 -0.856862 14 3.602354 2.135674 -0.798536 1 -2.538791 4.233133 -0.474155 1 0.986709 -4.285702 -0.452846 1 6.640037 3.020232 -0.468425 1 -1.382311 -0.873287 -0.447600 1 1.608149 4.623577 -0.375960 1 4.891730 -0.742863 -0.457221 1 -3.325798 1.956970 -0.456014 1 5.089435 4.869401 -0.469889 1 3.369232 -3.901105 -0.453650 _______________________________________________________________________________ 33. Fig. S2, d= 29.171, cluster model #P B3LYP/6-31g* nosym empiricaldisp=gd3bj opt(readopt,maxcycles=40) Full point group C1 NOp 1 SCF Done: E(RB3LYP) = -8584.88437305 A.U. after 6 cycles 14 0.151169 0.162150 -9.999978 14 2.226544 -2.855642 -10.000029 14 -1.653296 -3.186474 -10.000013 14 -3.652111 0.050881 -9.999944 14 -2.059193 3.355971 -10.000037 14 -5.299183 -3.471423 -9.999908 1 0.151095 0.162067 -11.499970 1 2.226450 -2.855633 -11.500002 1 -1.653450 -3.186435 -11.500031 1 -3.652185 0.050940 -11.500033 1 -2.059126 3.355904 -11.499996 1 -5.299222 -3.471322 -11.500075 14 -0.151177 -0.162119 2.000021 14 -2.226521 2.855663 2.000025 14 1.653344 3.186486 2.000006 14 3.652101 -0.050939 1.999949 14 2.059130 -3.355957 2.000028 14 5.299200 3.471383 1.999916 1 -0.151095 -0.162106 3.499976 1 -2.226468 2.855602 3.500008 1 1.653438 3.186457 3.500037 1 3.652201 -0.050930 3.500039 1 2.059167 -3.355892 3.500002 1 5.299187 3.471367 3.500081 14 -3.587628 -2.150999 -9.211105 14 -1.791951 1.185320 -9.235588 14 0.214498 -2.024912 -9.183788 1 -3.362014 3.902603 -9.528646 1 -5.098020 -4.870425 -9.529463 1 3.343948 -1.986700 -9.536769 1 -4.887083 0.743441 -9.537743 1 -1.621406 -4.604518 -9.540337 1 1.355481 0.911792 -9.541279 1 -6.635665 -3.008725 -9.531313 1 2.492055 -4.246770 -9.538516 1 -0.973285 4.261744 -9.531740 14 -3.572684 -2.397815 -6.889648 14 -2.352414 1.000221 -6.988238 14 0.236879 -1.877930 -6.832897 14 -1.833138 -1.104398 -6.039716 1 -1.882904 2.196269 -6.275548 1 0.524049 -3.208903 -6.227624 1 -3.843414 1.090510 -7.004344 1 -3.399676 -3.843667 -6.571229 1 1.311357 -0.932534 -6.421798 1 -4.867405 -1.946570 -6.301678 16 -1.781486 -1.293182 -3.875371 6 -3.415528 -0.577799 -3.353499 6 -3.572208 0.909646 -3.668184 6 -2.520143 1.803321 -2.986464 6 -2.059751 3.038867 -3.810427 6 -0.565373 3.093570 -4.251563 6 0.098099 1.765369 -4.677933 16 1.847296 1.506711 -4.121686 1 -3.446034 -0.757170 -2.273624 1 -4.216244 -1.165180 -3.810904 1 -3.549086 1.042831 -4.752182 1 -4.582851 1.215005 -3.365599 1 -1.657224 1.180055 -2.738413 1 -2.924679 2.130925 -2.023412 1 -2.699958 3.127251 -4.692099 1 -2.244278 3.951597 -3.233162 1 0.023135 3.525850 -3.439350 1 -0.477537 3.813476 -5.073691 1 -0.472169 0.899315 -4.351890 1 0.192363 1.700032 -5.762861 14 1.705003 1.158652 -1.987317 14 0.224804 2.639740 -0.940190 14 1.539824 -1.067115 -1.198266 14 3.713615 2.021322 -1.140543 1 -1.042662 3.028468 -1.562734 1 3.943553 3.374692 -1.717657 1 0.219705 -1.673005 -1.523883 1 2.596883 -1.875873 -1.871265 1 1.000741 3.912087 -0.843824 1 4.879506 1.157513 -1.488596 14 -0.201774 2.040379 1.255502 14 1.779476 -1.191109 1.161119 14 3.586514 2.141804 1.195695 1 -2.509631 4.239899 1.527576 1 0.988909 -4.287145 1.544274 1 6.638364 3.011738 1.535538 1 -1.373482 -0.886163 1.544814 1 1.600560 4.605558 1.554358 1 4.899058 -0.730357 1.544507 1 -3.330427 1.970897 1.529900 1 5.101500 4.873144 1.535805 1 3.370459 -3.896765 1.544556 _______________________________________________________________________________ 34. Fig. S2, d= 32.171, cluster model #P b3lyp/6-31g* empiricaldisp=gd3bj nosym opt(modredundant) Full point group C1 NOp 1 SCF Done: E(RB3LYP) = -8584.91799640 A.U. after 6 cycles 14 0.151185 0.162156 -10.000053 14 2.226485 -2.855614 -9.999983 14 -1.653339 -3.186435 -9.999943 14 -3.652093 0.050985 -9.999960 14 -2.059129 3.355954 -9.999995 14 -5.299217 -3.471373 -9.999951 1 0.151091 0.162084 -11.499970 1 2.226461 -2.855612 -11.500002 1 -1.653431 -3.186500 -11.500031 1 -3.652201 0.050908 -11.500033 1 -2.059185 3.355876 -11.499996 1 -5.299177 -3.471394 -11.500075 14 -0.151172 -0.162165 5.000075 14 -2.226489 2.855604 4.999992 14 1.653310 3.186431 4.999947 14 3.652107 -0.050965 4.999936 14 2.059145 -3.355952 4.999994 14 5.299194 3.471378 4.999942 1 -0.151092 -0.162086 6.499953 1 -2.226456 2.855624 6.499988 1 1.653438 3.186502 6.500024 1 3.652203 -0.050913 6.500054 1 2.059172 -3.355877 6.500002 1 5.299188 3.471386 6.500087 14 -3.584104 -2.145044 -9.210000 14 -1.785781 1.198141 -9.181782 14 0.215184 -2.029384 -9.195210 1 -3.367197 3.899960 -9.538636 1 -5.099066 -4.871656 -9.532908 1 3.339271 -1.980910 -9.536019 1 -4.901510 0.725168 -9.542778 1 -1.622837 -4.605001 -9.541443 1 1.362506 0.902762 -9.544249 1 -6.637108 -3.010271 -9.533807 1 2.498075 -4.244850 -9.536129 1 -0.982814 4.276338 -9.537704 14 -3.616786 -2.177263 -6.874303 14 -1.802671 1.173808 -6.822927 14 0.202233 -2.035159 -6.847373 14 -1.757897 -1.043351 -6.018261 1 -0.616038 1.926345 -6.323864 1 0.297801 -3.438863 -6.356445 1 -3.023438 1.888161 -6.349478 1 -3.613029 -3.585209 -6.384509 1 1.388823 -1.285710 -6.343027 1 -4.879093 -1.537211 -6.399689 16 -1.661705 -1.345223 -3.873569 6 -3.378093 -0.952022 -3.282193 6 -3.712458 0.530471 -3.103025 6 -2.744188 1.281867 -2.169193 6 -1.622508 2.026067 -2.915662 6 -0.349810 2.243457 -2.086255 6 0.418360 0.938271 -1.869951 16 2.086385 1.201438 -1.115953 1 -3.433680 -1.464107 -2.315969 1 -4.096498 -1.438297 -3.948015 1 -3.754472 1.026944 -4.080623 1 -4.733272 0.567377 -2.699147 1 -2.314494 0.562792 -1.460134 1 -3.299359 2.003001 -1.557508 1 -1.348446 1.467287 -3.815925 1 -2.005352 2.994911 -3.261369 1 -0.594654 2.700623 -1.118656 1 0.308451 2.951129 -2.602918 1 -0.140882 0.220775 -1.264903 1 0.613356 0.450690 -2.828138 14 1.767413 1.054889 1.017638 14 -0.191100 2.070985 1.830250 14 1.792018 -1.154721 1.827781 14 3.608470 2.206225 1.878237 1 -1.396130 1.359261 1.310964 1 3.562438 3.625499 1.425405 1 0.599574 -1.900061 1.326012 1 3.009987 -1.858300 1.333407 1 -0.276711 3.488915 1.376800 1 4.870178 1.596354 1.369634 14 -0.215198 2.029747 4.186291 14 1.784317 -1.199392 4.183315 14 3.584986 2.145451 4.210718 1 -2.503595 4.244916 4.538126 1 0.982843 -4.278065 4.540085 1 6.637498 3.011163 4.534351 1 -1.365377 -0.901418 4.547761 1 1.620083 4.605542 4.542626 1 4.900495 -0.727055 4.543487 1 -3.342887 1.982833 4.538893 1 5.099303 4.872354 4.534271 1 3.366980 -3.900556 4.539182 _______________________________________________________________________________ 35. Fig. S2, d= 34.771, cluster model #P B3LYP/6-31g* nosym empiricaldisp=gd3bj opt(readopt,maxcycles=40) Full point group C1 NOp 1 SCF Done: E(RB3LYP) = -8584.91560748 A.U. after 5 cycles 14 0.151361 0.162147 -10.000047 14 2.226487 -2.855605 -9.999947 14 -1.653270 -3.186346 -9.999885 14 -3.651966 0.051068 -9.999828 14 -2.059185 3.355938 -9.999936 14 -5.299206 -3.471400 -10.000137 1 0.151014 0.162078 -11.499999 1 2.226434 -2.855599 -11.499998 1 -1.653493 -3.186597 -11.499998 1 -3.652314 0.050891 -11.500000 1 -2.059150 3.355857 -11.500003 1 -5.299198 -3.471394 -11.499998 14 -0.151361 -0.162147 7.600277 14 -2.226487 2.855605 7.600177 14 1.653270 3.186346 7.600115 14 3.651966 -0.051068 7.600058 14 2.059185 -3.355938 7.600166 14 5.299206 3.471400 7.600367 1 -0.151014 -0.162078 9.100229 1 -2.226434 2.855599 9.100228 1 1.653493 3.186597 9.100228 1 3.652314 -0.050891 9.100230 1 2.059150 -3.355857 9.100233 1 5.299198 3.471394 9.100228 14 -3.580978 -2.144110 -9.190184 14 -1.785459 1.201470 -9.203594 14 0.216698 -2.028324 -9.191477 1 -3.366204 3.898825 -9.534643 1 -5.099875 -4.873277 -9.537296 1 3.342646 -1.983747 -9.537609 1 -4.897313 0.732053 -9.542159 1 -1.619948 -4.605927 -9.544474 1 1.360127 0.907359 -9.543683 1 -6.639522 -3.013740 -9.537811 1 2.497596 -4.245396 -9.537076 1 -0.981744 4.274407 -9.535369 14 -3.594119 -2.149327 -6.840052 14 -1.833007 1.222904 -6.862162 14 0.208432 -1.976340 -6.842009 14 -1.745158 -0.964442 -6.017355 1 -0.668910 2.011100 -6.361616 1 0.314762 -3.364809 -6.309807 1 -3.073746 1.912711 -6.405312 1 -3.558383 -3.557711 -6.352204 1 1.406244 -1.216752 -6.375176 1 -4.856760 -1.522557 -6.355329 16 -1.807657 -1.011423 -3.851029 6 -0.629680 0.361605 -3.424889 6 -1.349457 1.685625 -3.156813 6 -0.398238 2.865226 -2.858086 6 -0.085010 3.095469 -1.371310 6 0.583838 1.904400 -0.678991 6 0.964151 2.195734 0.772024 16 1.706920 0.655230 1.481962 1 0.098556 0.472632 -4.234444 1 -0.081337 0.008956 -2.549654 1 -1.958407 1.926601 -4.034364 1 -2.058856 1.551071 -2.330426 1 -0.846827 3.784626 -3.253136 1 0.540788 2.727676 -3.412977 1 0.562042 3.978591 -1.280655 1 -1.017319 3.340489 -0.843069 1 1.482229 1.607330 -1.236121 1 -0.091804 1.042079 -0.685840 1 1.687284 3.014208 0.838471 1 0.078114 2.471584 1.351995 14 1.709419 0.957639 3.625597 14 -0.242609 1.979560 4.440923 14 1.802360 -1.224956 4.467481 14 3.553203 2.165918 4.436244 1 -1.447058 1.231046 3.978516 1 3.496598 3.582378 3.968136 1 0.628629 -1.994597 3.966833 1 3.041344 -1.901524 3.987581 1 -0.354565 3.374787 3.922611 1 4.817492 1.566050 3.921696 14 -0.216359 2.028643 6.792235 14 1.785676 -1.202856 6.805890 14 3.580599 2.145419 6.787967 1 -2.496762 4.245959 7.137626 1 0.982713 -4.274599 7.134856 1 6.639334 3.012927 7.138326 1 -1.362378 -0.902679 7.143271 1 1.615958 4.606437 7.145612 1 4.898216 -0.730464 7.142869 1 -3.343081 1.985279 7.136520 1 5.102484 4.874267 7.138566 1 3.367645 -3.895113 7.135040 _______________________________________________________________________________ 36. Fig. S2, d= 35.371, cluster model #P B3LYP/6-31g* nosym empiricaldisp=gd3bj opt(readopt,maxcycles=40) Full point group C1 NOp 1 SCF Done: E(RB3LYP) = -8584.91691390 A.U. after 6 cycles 14 0.151313 0.162048 -9.999982 14 2.226570 -2.855665 -10.000055 14 -1.653223 -3.186386 -9.999847 14 -3.651940 0.051023 -9.999539 14 -2.058993 3.355846 -9.999805 14 -5.299085 -3.471299 -9.999736 1 0.151032 0.162107 -11.499970 1 2.226464 -2.855558 -11.500002 1 -1.653441 -3.186425 -11.500031 1 -3.652266 0.050938 -11.500033 1 -2.059296 3.355824 -11.499996 1 -5.299188 -3.471343 -11.500075 14 -0.151288 -0.162043 8.200314 14 -2.226564 2.855651 8.200374 14 1.653152 3.186383 8.200190 14 3.651964 -0.051026 8.199844 14 2.059022 -3.355827 8.200144 14 5.299094 3.471327 8.200055 1 -0.151057 -0.162111 9.700296 1 -2.226454 2.855577 9.700328 1 1.653468 3.186415 9.700357 1 3.652251 -0.050948 9.700359 1 2.059264 -3.355832 9.700322 1 5.299201 3.471323 9.700401 14 -3.582541 -2.145284 -9.201109 14 -1.785445 1.201164 -9.192404 14 0.216656 -2.029437 -9.191017 1 -3.366193 3.899663 -9.536238 1 -5.099239 -4.872473 -9.534963 1 3.341720 -1.982816 -9.537276 1 -4.899030 0.728812 -9.542119 1 -1.620671 -4.605587 -9.543161 1 1.362371 0.904498 -9.545434 1 -6.638012 -3.011833 -9.535273 1 2.498976 -4.245207 -9.537034 1 -0.981530 4.275112 -9.537316 14 -3.601188 -2.180083 -6.860136 14 -1.837314 1.192652 -6.843203 14 0.205888 -2.017337 -6.839543 14 -1.754272 -1.007964 -6.027387 1 -0.682683 1.982311 -6.322455 1 0.298581 -3.418170 -6.337236 1 -3.086971 1.861168 -6.378936 1 -3.562902 -3.593499 -6.387691 1 1.409084 -1.280112 -6.351972 1 -4.859974 -1.557053 -6.361241 16 -1.954279 -1.115383 -3.877607 6 -0.577617 -0.018005 -3.289601 6 -0.560673 0.020877 -1.759726 6 -1.784838 0.711528 -1.146687 6 -1.866416 0.654945 0.386265 6 -0.668371 1.290189 1.122453 6 0.430664 0.279593 1.454194 16 1.983561 1.080003 2.073964 1 -0.724764 0.986690 -3.698693 1 0.367981 -0.410526 -3.673868 1 -0.474420 -1.004889 -1.377634 1 0.354548 0.548466 -1.461005 1 -2.694814 0.261175 -1.560361 1 -1.790165 1.763371 -1.467047 1 -2.785973 1.168044 0.692125 1 -1.985144 -0.389536 0.708748 1 -1.005014 1.753683 2.056692 1 -0.245366 2.101577 0.517380 1 0.079707 -0.451844 2.189185 1 0.738964 -0.281488 0.570043 14 1.754000 1.013545 4.223711 14 -0.214980 2.004837 5.038310 14 1.831721 -1.185095 5.044324 14 3.592415 2.196054 5.060316 1 -1.403162 1.229310 4.574462 1 3.535383 3.613551 4.602323 1 0.672400 -1.966963 4.520718 1 3.078517 -1.855944 4.577044 1 -0.352038 3.395307 4.517690 1 4.856295 1.593157 4.549497 14 -0.215784 2.029780 7.390846 14 1.784593 -1.201477 7.392946 14 3.582512 2.145227 7.401185 1 -2.499947 4.245191 7.737636 1 0.981991 -4.275670 7.737791 1 6.637916 3.011592 7.735626 1 -1.363729 -0.902098 7.745457 1 1.620740 4.605766 7.743812 1 4.899173 -0.728617 7.742576 1 -3.341807 1.982869 7.737510 1 5.099730 4.872672 7.735471 1 3.366577 -3.898772 7.736683 _______________________________________________________________________________ 37. Fig. S2, d= 36.571, cluster model #P B3LYP/6-31g* nosym empiricaldisp=gd3bj opt(readopt,maxcycles=40) Full point group C1 NOp 1 SCF Done: E(RB3LYP) = -8584.91902422 A.U. after 6 cycles 14 0.151315 0.162029 -9.999973 14 2.226555 -2.855627 -10.000042 14 -1.653196 -3.186399 -9.999872 14 -3.651974 0.050969 -9.999557 14 -2.059018 3.355863 -9.999834 14 -5.299072 -3.471299 -9.999753 1 0.151037 0.162124 -11.499970 1 2.226451 -2.855591 -11.500002 1 -1.653452 -3.186427 -11.500031 1 -3.652258 0.050960 -11.500033 1 -2.059269 3.355841 -11.499996 1 -5.299200 -3.471336 -11.500075 14 -0.151315 -0.162029 9.400229 14 -2.226555 2.855627 9.400298 14 1.653196 3.186399 9.400128 14 3.651974 -0.050969 9.399813 14 2.059018 -3.355863 9.400090 14 5.299072 3.471299 9.400009 1 -0.151037 -0.162124 10.900226 1 -2.226451 2.855591 10.900258 1 1.653452 3.186427 10.900287 1 3.652258 -0.050960 10.900289 1 2.059269 -3.355841 10.900252 1 5.299200 3.471336 10.900331 14 -3.581739 -2.144753 -9.196366 14 -1.784874 1.201053 -9.190024 14 0.216809 -2.030086 -9.194299 1 -3.366596 3.899303 -9.536871 1 -5.100265 -4.872982 -9.536002 1 3.341087 -1.982165 -9.536858 1 -4.899432 0.728691 -9.543018 1 -1.619536 -4.605644 -9.543331 1 1.363206 0.903117 -9.545306 1 -6.638398 -3.012039 -9.536210 1 2.499415 -4.244902 -9.536412 1 -0.982201 4.276148 -9.537812 14 -3.593839 -2.174289 -6.851552 14 -1.815151 1.189000 -6.838763 14 0.208930 -2.034962 -6.845234 14 -1.737450 -1.011415 -6.020206 1 -0.648373 1.969225 -6.330766 1 0.286295 -3.440712 -6.354148 1 -3.054667 1.866558 -6.360714 1 -3.562323 -3.587547 -6.378229 1 1.422379 -1.317386 -6.353623 1 -4.850566 -1.545920 -6.353703 16 -1.886026 -1.127241 -3.864802 6 -0.397733 -0.156785 -3.318312 6 -0.129094 -0.383409 -1.828950 6 -1.242140 0.130409 -0.908231 6 -1.006466 -0.164297 0.580115 6 0.240129 0.517417 1.158562 6 0.356663 0.321584 2.669933 16 1.905677 1.147440 3.266473 1 -0.578345 0.903186 -3.523497 1 0.463823 -0.478352 -3.910204 1 0.034437 -1.454568 -1.652035 1 0.816078 0.122119 -1.591875 1 -2.195111 -0.321747 -1.207635 1 -1.357043 1.214303 -1.052730 1 -1.888743 0.163506 1.146243 1 -0.931477 -1.250779 0.729003 1 0.208192 1.592420 0.938257 1 1.144601 0.125562 0.678506 1 -0.505021 0.760932 3.182141 1 0.399502 -0.742124 2.924199 14 1.736211 1.012546 5.419613 14 -0.210780 2.035312 6.244209 14 1.810832 -1.188575 6.237396 14 3.590713 2.176246 6.254135 1 -1.423812 1.315481 5.755072 1 3.554324 3.589962 5.782758 1 0.642485 -1.968039 5.731401 1 3.049338 -1.867485 5.758863 1 -0.291952 3.440708 5.752324 1 4.848554 1.552302 5.753308 14 -0.216641 2.030223 8.593892 14 1.784587 -1.201135 8.589370 14 3.581849 2.144627 8.597804 1 -2.499956 4.244927 8.936932 1 0.982401 -4.276533 8.938314 1 6.638358 3.011973 8.936420 1 -1.363720 -0.902465 8.945808 1 1.619685 4.605683 8.943650 1 4.899586 -0.728469 8.943367 1 -3.341241 1.982222 8.937289 1 5.100279 4.872993 8.936250 1 3.366694 -3.899257 8.937336 _______________________________________________________________________________ 38. Fig. S2, d= 37.371, cluster model #P B3LYP/6-31g* nosym empiricaldisp=gd3bj opt(readopt,maxcycles=40) Full point group C1 NOp 1 SCF Done: E(RB3LYP) = -8584.91588416 A.U. after 6 cycles 14 0.151150 0.162116 -10.000021 14 2.226559 -2.855589 -9.999964 14 -1.653422 -3.186451 -10.000020 14 -3.652146 0.050929 -10.000014 14 -2.059213 3.355973 -9.999965 14 -5.299220 -3.471433 -9.999967 1 0.151159 0.162122 -11.499999 1 2.226421 -2.855630 -11.499998 1 -1.653406 -3.186483 -11.499998 1 -3.652171 0.050943 -11.500000 1 -2.059108 3.355858 -11.500003 1 -5.299166 -3.471339 -11.499998 14 -0.151150 -0.162116 10.199981 14 -2.226559 2.855589 10.199924 14 1.653422 3.186451 10.199980 14 3.652146 -0.050929 10.199974 14 2.059213 -3.355973 10.199925 14 5.299220 3.471433 10.199927 1 -0.151159 -0.162122 11.699959 1 -2.226421 2.855630 11.699958 1 1.653406 3.186483 11.699958 1 3.652171 -0.050943 11.699960 1 2.059108 -3.355858 11.699963 1 5.299166 3.471339 11.699958 14 -3.583145 -2.145049 -9.208648 14 -1.785338 1.200402 -9.184808 14 0.215770 -2.029399 -9.185751 1 -3.366636 3.900827 -9.538168 1 -5.098674 -4.872279 -9.534527 1 3.342326 -1.982789 -9.538323 1 -4.900172 0.727293 -9.543034 1 -1.621913 -4.605602 -9.543072 1 1.363397 0.903693 -9.546935 1 -6.637715 -3.011527 -9.534759 1 2.500867 -4.245155 -9.537881 1 -0.982346 4.276662 -9.538710 14 -3.599197 -2.183426 -6.874003 14 -1.825641 1.186406 -6.828611 14 0.204450 -2.028357 -6.829042 14 -1.757938 -1.019244 -6.016150 1 -0.662870 1.969220 -6.314705 1 0.296594 -3.433238 -6.337644 1 -3.069341 1.864078 -6.361928 1 -3.557506 -3.597565 -6.404662 1 1.410753 -1.297235 -6.339761 1 -4.858348 -1.564127 -6.371394 16 -2.109248 -1.239734 -3.893908 6 -0.712937 -0.398463 -3.016174 6 -0.952681 -0.560626 -1.513453 6 0.132706 0.089449 -0.650420 6 -0.132706 -0.089449 0.850380 6 0.952681 0.560626 1.713413 6 0.712937 0.398463 3.216134 16 2.109248 1.239734 4.093868 1 -0.689632 0.658453 -3.299329 1 0.234057 -0.858484 -3.315244 1 -1.929243 -0.128343 -1.260260 1 -1.016150 -1.630506 -1.276919 1 0.198195 1.161519 -0.883353 1 1.112195 -0.341583 -0.900845 1 -1.112195 0.341583 1.100804 1 -0.198195 -1.161519 1.083313 1 1.016150 1.630506 1.476879 1 1.929243 0.128343 1.460220 1 -0.234057 0.858484 3.515204 1 0.689632 -0.658453 3.499289 14 1.757938 1.019244 6.216110 14 -0.204450 2.028357 7.029002 14 1.825642 -1.186406 7.028571 14 3.599197 2.183427 7.073963 1 -1.410753 1.297234 6.539721 1 3.557506 3.597566 6.604622 1 0.662870 -1.969220 6.514664 1 3.069341 -1.864078 6.561888 1 -0.296594 3.433237 6.537604 1 4.858348 1.564127 6.571354 14 -0.215770 2.029399 9.385711 14 1.785338 -1.200402 9.384768 14 3.583145 2.145049 9.408608 1 -2.500867 4.245155 9.737841 1 0.982346 -4.276662 9.738670 1 6.637715 3.011527 9.734720 1 -1.363397 -0.903693 9.746895 1 1.621913 4.605602 9.743032 1 4.900172 -0.727294 9.742994 1 -3.342326 1.982789 9.738284 1 5.098674 4.872279 9.734488 1 3.366636 -3.900827 9.738128 _______________________________________________________________________________ 39. Fig. S2, d= 40.171, cluster model #P B3LYP/6-31g* nosym empiricaldisp=gd3bj opt(readopt,maxcycles=40) Full point group C1 NOp 1 SCF Done: E(RB3LYP) = -8584.79821124 A.U. after 6 cycles 14 0.151150 0.162116 -10.000021 14 2.226559 -2.855589 -9.999964 14 -1.653422 -3.186451 -10.000020 14 -3.652146 0.050929 -10.000014 14 -2.059213 3.355973 -9.999965 14 -5.299220 -3.471433 -9.999967 1 0.151159 0.162122 -11.499999 1 2.226421 -2.855630 -11.499998 1 -1.653406 -3.186483 -11.499998 1 -3.652171 0.050943 -11.500000 1 -2.059108 3.355858 -11.500003 1 -5.299166 -3.471339 -11.499998 14 -0.151150 -0.162116 12.999981 14 -2.226559 2.855589 12.999924 14 1.653422 3.186451 12.999980 14 3.652146 -0.050929 12.999974 14 2.059213 -3.355973 12.999925 14 5.299220 3.471433 12.999927 1 -0.151159 -0.162122 14.499959 1 -2.226421 2.855630 14.499958 1 1.653406 3.186483 14.499958 1 3.652171 -0.050943 14.499960 1 2.059108 -3.355858 14.499963 1 5.299166 3.471339 14.499958 14 -3.549559 -2.129470 -9.088705 14 -1.779661 1.195713 -9.136722 14 0.215769 -2.020432 -9.138531 1 -3.369968 3.901996 -9.548052 1 -5.117167 -4.882347 -9.557501 1 3.354945 -1.994240 -9.546986 1 -4.903255 0.733244 -9.559935 1 -1.615466 -4.611189 -9.560301 1 1.365944 0.905618 -9.555216 1 -6.647766 -3.017904 -9.557777 1 2.499084 -4.249002 -9.547354 1 -0.989723 4.290152 -9.548040 14 -3.337500 -2.027891 -6.628254 14 -1.669259 1.275740 -6.730903 14 0.359422 -1.938985 -6.736398 14 -1.437530 -0.829654 -5.612294 1 -0.525589 2.180503 -6.408645 1 0.449818 -3.344450 -6.243643 1 -2.909924 1.950718 -6.249453 1 -3.313278 -3.447159 -6.167362 1 1.667031 -1.283995 -6.433683 1 -4.609201 -1.424117 -6.133172 16 -1.618532 -0.950976 -3.240668 6 -0.341913 -0.184633 -1.908562 6 -0.771355 -0.455977 -0.402159 6 0.203751 0.129330 0.735507 6 -0.204020 -0.128883 2.264456 6 0.771142 0.456328 3.402121 6 0.341775 0.184862 4.908523 16 1.618513 0.951008 6.240629 1 -0.296821 0.886338 -2.112924 1 0.628175 -0.635745 -2.123513 1 -1.772936 -0.037225 -0.250819 1 -0.859509 -1.539354 -0.260952 1 0.293738 1.212775 0.584070 1 1.206171 -0.287751 0.574000 1 -1.206417 0.288245 2.425987 1 -0.294062 -1.212328 2.415869 1 0.859305 1.539715 3.260994 1 1.772710 0.037574 3.250702 1 -0.628276 0.636007 5.123574 1 0.296636 -0.886126 5.112785 14 1.437527 0.829658 8.612254 14 -0.359422 1.938988 9.736361 14 1.669257 -1.275739 9.730860 14 3.337500 2.027891 9.628214 1 -1.667032 1.283999 9.433646 1 3.313280 3.447159 9.167323 1 0.525586 -2.180501 9.408602 1 2.909921 -1.950717 9.249408 1 -0.449818 3.344454 9.243609 1 4.609200 1.424115 9.133132 14 -0.215769 2.020432 12.138493 14 1.779661 -1.195713 12.136681 14 3.549559 2.129470 12.088665 1 -2.499083 4.249002 12.547314 1 0.989723 -4.290152 12.548001 1 6.647766 3.017904 12.557737 1 -1.365944 -0.905618 12.555176 1 1.615466 4.611188 12.560261 1 4.903255 -0.733244 12.559895 1 -3.354945 1.994239 12.546946 1 5.117167 4.882346 12.557461 1 3.369968 -3.901997 12.548012 _______________________________________________________________________________ 40. Fig. S5, d= 20.4, pulling Si apart E= -962.6786 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 55.000000 Kpoints: 2 2 1 basis: NGX= 40 NGY= 40 NGZ= 192 NGXF= 56 NGYF= 56 NGZF= 270 14 8.295277 1.778004 2.000000 14 4.468415 1.778004 2.000000 14 12.122139 1.778004 2.000000 14 12.122140 8.406323 2.000000 14 8.295277 8.406323 2.000000 14 15.949001 8.406323 2.000000 14 10.208710 5.092164 2.000000 14 6.381846 5.092164 2.000000 14 14.035570 5.092164 2.000000 14 10.208710 9.511043 2.781150 14 6.381846 9.511043 2.781150 14 14.035570 9.511043 2.781150 14 8.295277 6.196884 2.781150 14 4.468415 6.196884 2.781150 14 12.122140 6.196884 2.781150 14 6.381846 2.882724 2.781150 14 2.554984 2.882724 2.781150 14 10.208710 2.882724 2.781150 14 10.208710 9.511043 5.124620 14 6.381846 9.511043 5.124620 14 14.035570 9.511043 5.124620 14 8.295277 6.196884 5.124620 14 4.468415 6.196884 5.124620 14 12.122140 6.196884 5.124620 14 6.381846 2.882724 5.124620 14 2.554984 2.882724 5.124620 14 10.208710 2.882724 5.124620 14 12.122140 3.987444 5.905775 14 4.468412 3.987444 5.905775 14 8.295274 3.987444 5.905775 14 14.035570 7.301603 5.905775 14 6.381843 7.301603 5.905775 14 10.208710 7.301603 5.905775 14 10.208707 0.673284 5.905775 14 2.554981 0.673284 5.905775 14 6.381847 0.673284 5.905775 14 6.319218 0.645856 8.233930 14 2.389682 0.687775 8.194980 14 10.228380 0.721140 8.184194 14 10.051865 7.283524 8.262210 14 6.246930 7.260478 8.241714 14 13.916647 7.359432 8.253271 14 8.258356 3.971951 8.315820 14 4.328769 3.875925 8.254042 14 12.020709 4.107867 8.354805 14 8.206315 1.711044 9.086133 14 4.396629 1.653909 9.008663 14 12.071715 1.813810 9.088063 14 11.964130 8.407908 9.093800 14 8.180140 8.392533 8.971729 14 15.883689 8.408348 8.869644 14 10.110546 5.195174 9.150922 14 6.261749 4.970378 8.986146 14 13.978768 5.136941 8.954362 14 8.272660 1.650408 11.455640 14 4.376147 1.835130 11.277640 14 12.173189 2.026900 11.465464 14 12.009362 8.561587 11.527699 14 8.345958 8.494217 11.282329 14 16.168563 8.589739 11.141842 14 10.329616 5.136712 11.467559 14 6.418300 5.104319 11.303062 14 14.015915 5.264811 11.269109 14 10.076584 2.903163 12.080951 14 2.596756 3.133331 12.157649 14 6.357805 2.831161 12.066605 14 12.190287 6.369522 12.225552 14 4.557146 6.382188 12.076447 14 8.374512 6.229127 11.948344 14 14.187504 9.387974 12.123562 14 6.525971 9.684370 12.020110 14 10.043018 9.697693 12.374639 14 4.069172 0.912530 14.424114 14 6.526066 8.527275 14.137766 14 8.245985 6.838115 14.157825 14 3.855088 3.336529 14.180356 14 12.431982 6.978635 14.602502 14 6.254921 1.646362 14.906357 14 12.513548 5.255003 16.385157 14 14.268982 8.537454 14.288124 14 8.446979 0.778654 14.991175 14 10.312510 7.734125 14.826989 14 9.232124 2.919370 14.223077 14 4.777433 7.146994 14.260060 14 8.258343 1.065997 17.257568 14 7.300084 8.903281 16.326360 14 9.343662 5.990099 16.075258 14 6.925640 3.717327 14.255121 14 9.469871 9.417052 16.086839 14 10.446630 3.946250 15.920091 14 6.050102 5.483465 15.688151 14 4.479699 0.759662 17.716516 14 7.462825 6.705432 17.130907 14 0.575080 0.632767 17.522030 14 10.329144 2.245629 17.432389 14 2.442146 2.113205 17.638002 14 6.155683 2.293671 17.340506 14 2.869407 3.859755 16.224447 14 4.710606 4.549076 17.326928 14 2.534776 2.726806 19.779450 14 6.279004 2.634072 19.577332 14 12.149390 5.867715 18.829491 14 4.563706 5.987085 19.185304 14 8.111027 6.067720 19.407094 14 14.063273 9.489133 19.144324 14 6.324198 9.565444 19.645013 14 10.105368 9.433234 19.624861 14 10.300064 2.699776 19.631500 14 6.352336 0.385576 20.318569 14 2.494388 0.572203 20.441213 14 10.076250 0.510164 20.436156 14 10.239750 7.047911 19.673247 14 6.311585 7.317858 20.185284 14 14.083602 7.136253 19.724433 14 8.262267 3.840650 20.049528 14 4.415260 3.823846 20.190296 14 12.143993 3.967166 20.169960 14 6.330303 0.589535 22.605620 14 2.556858 0.656794 22.742616 14 12.177188 4.109755 22.545022 14 10.112061 7.308252 22.189528 14 4.494526 4.021345 22.473296 14 8.301302 3.890162 22.293535 14 10.171026 0.725094 22.694114 14 13.971277 7.328907 22.132316 14 6.268396 7.259369 22.445149 14 14.078274 5.237252 23.226299 14 6.450979 5.056144 23.162351 14 10.121386 5.010305 23.160542 14 15.877224 8.424106 23.229281 14 4.484782 1.815001 23.190780 14 8.289772 1.786460 23.284501 14 12.151816 1.837029 23.186602 14 8.213737 8.248520 23.256746 14 12.050635 8.255425 23.119108 14 14.035567 5.092164 25.521580 14 6.381843 5.092164 25.521580 14 10.208710 5.092164 25.521580 14 15.948998 8.406323 25.521580 14 8.295274 8.406323 25.521580 14 12.122140 8.406323 25.521580 14 12.122136 1.778004 25.521580 14 4.468412 1.778004 25.521580 14 8.295274 1.778004 25.521580 14 6.381844 9.511044 26.302730 14 12.122140 6.196884 26.302730 14 6.381844 2.882725 26.302730 14 14.035570 9.511044 26.302730 14 10.208710 9.511044 26.302730 14 4.468412 6.196884 26.302730 14 2.554982 2.882725 26.302730 14 8.295275 6.196884 26.302730 14 10.208710 2.882725 26.302730 14 6.381844 9.511044 28.646200 14 4.468413 6.196884 28.646200 14 10.208710 2.882725 28.646200 14 2.554982 2.882725 28.646200 14 12.122140 6.196884 28.646200 14 6.381844 2.882725 28.646200 14 8.295280 6.196884 28.646200 14 14.035570 9.511044 28.646200 14 10.208710 9.511044 28.646200 14 12.122137 3.987445 29.427350 14 6.381844 7.301604 29.427350 14 8.295280 3.987445 29.427350 14 14.035568 7.301604 29.427350 14 4.468413 3.987445 29.427350 14 10.208710 7.301604 29.427350 14 2.554982 0.673285 29.427350 14 6.381844 0.673285 29.427350 14 10.208706 0.673285 29.427350 1 14.215583 4.963842 0.516944 1 6.390831 4.967518 0.504631 1 10.324374 5.265621 0.483762 1 15.953352 8.439967 0.465162 1 8.161262 8.387075 0.469810 1 12.280641 8.353124 0.451044 1 12.055691 1.856884 0.464127 1 4.367508 1.647316 0.491939 1 8.274917 1.600111 0.420957 1 12.437463 3.875870 30.947750 1 8.404935 3.934698 30.982330 1 14.065296 7.337650 31.010770 1 6.431508 7.316937 30.846440 1 4.552863 3.972232 30.994726 1 10.242734 7.315919 30.937079 1 2.569252 0.643247 30.977814 1 6.401161 0.653250 30.902648 1 10.116516 0.732825 30.902750 _______________________________________________________________________________ 41. Fig. S5, d= 21.2, pulling Si apart E= -963.6471 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 55.000000 Kpoints: 2 2 1 basis: NGX= 40 NGY= 40 NGZ= 192 NGXF= 56 NGYF= 56 NGZF= 270 14 8.295277 1.778004 2.000000 14 4.468415 1.778004 2.000000 14 12.122139 1.778004 2.000000 14 12.122140 8.406323 2.000000 14 8.295277 8.406323 2.000000 14 15.949001 8.406323 2.000000 14 10.208710 5.092164 2.000000 14 6.381846 5.092164 2.000000 14 14.035570 5.092164 2.000000 14 10.208710 9.511043 2.781150 14 6.381846 9.511043 2.781150 14 14.035570 9.511043 2.781150 14 8.295277 6.196884 2.781150 14 4.468415 6.196884 2.781150 14 12.122140 6.196884 2.781150 14 6.381846 2.882724 2.781150 14 2.554984 2.882724 2.781150 14 10.208710 2.882724 2.781150 14 10.208710 9.511043 5.124620 14 6.381846 9.511043 5.124620 14 14.035570 9.511043 5.124620 14 8.295277 6.196884 5.124620 14 4.468415 6.196884 5.124620 14 12.122140 6.196884 5.124620 14 6.381846 2.882724 5.124620 14 2.554984 2.882724 5.124620 14 10.208710 2.882724 5.124620 14 12.122140 3.987444 5.905775 14 4.468412 3.987444 5.905775 14 8.295274 3.987444 5.905775 14 14.035570 7.301603 5.905775 14 6.381843 7.301603 5.905775 14 10.208710 7.301603 5.905775 14 10.208707 0.673284 5.905775 14 2.554981 0.673284 5.905775 14 6.381847 0.673284 5.905775 14 6.209146 0.538301 8.341509 14 2.352132 0.597230 8.249702 14 10.135556 0.439176 8.263517 14 10.181866 7.253884 8.287896 14 6.419462 7.184416 8.303829 14 13.870467 7.231361 8.189697 14 8.283611 3.824917 8.231808 14 4.425587 3.897949 8.148734 14 12.057377 3.796113 8.269186 14 8.201367 1.550493 8.991502 14 4.353175 1.701979 8.860945 14 11.929978 1.547847 9.180042 14 12.019719 8.256934 9.214960 14 8.282330 8.453556 8.988462 14 15.897666 8.140878 8.939127 14 10.154459 4.948927 9.051941 14 6.328342 4.946062 9.013537 14 14.044748 4.931688 9.066692 14 8.085462 1.360297 11.283006 14 4.163743 1.579586 11.275370 14 11.910618 1.639389 11.580252 14 11.841876 8.109055 11.596281 14 8.226108 8.260267 11.303415 14 15.885782 8.100601 11.251449 14 10.285514 4.919084 11.365845 14 6.420704 4.910288 11.419570 14 14.061015 4.999075 11.458662 14 9.901906 2.730768 12.287566 14 2.410611 2.745338 12.221327 14 6.144430 2.525209 12.008445 14 12.013391 5.951242 12.550729 14 4.503313 6.029421 12.365629 14 8.381845 6.103374 11.954129 14 13.951238 9.020576 12.267716 14 6.257610 9.266970 12.220021 14 9.974352 9.391599 12.400400 14 4.165709 0.794348 14.398458 14 6.458161 8.417925 14.423300 14 8.272219 6.757558 14.140534 14 2.205356 2.114166 14.552324 14 12.383827 6.597130 14.783340 14 6.333119 1.748852 14.226601 14 12.351390 5.094305 16.762033 14 14.135869 8.261149 14.506049 14 8.131397 0.502647 15.278827 14 10.255221 7.356762 15.163375 14 9.165096 2.705859 14.565387 14 4.643008 6.880180 14.634159 14 8.354371 0.843723 17.620291 14 7.382834 9.010757 16.604713 14 8.790188 5.552583 16.093218 14 6.972194 3.536924 15.587568 14 9.733042 9.383437 16.280047 14 10.411567 3.890794 16.107326 14 5.733258 5.588216 16.254017 14 4.725383 0.816739 17.966635 14 7.491196 6.766031 17.503654 14 0.762217 0.815560 17.927533 14 10.303900 2.247309 17.830363 14 2.760119 2.031878 18.195167 14 6.505467 2.349693 17.728500 14 2.647973 3.551879 16.472107 14 4.350018 4.693763 17.808397 14 2.688940 2.726489 20.353560 14 6.581643 2.975326 19.982907 14 12.274096 6.127144 19.574256 14 4.570832 6.110239 19.791208 14 8.339299 6.439913 19.638839 14 14.159326 9.622176 19.750547 14 6.447140 9.694029 20.029786 14 10.365776 9.662290 20.058626 14 10.286494 2.969989 20.099905 14 6.566913 0.843085 20.817198 14 2.699925 0.557204 21.000694 14 10.239064 0.862863 20.885467 14 10.366702 7.296251 20.363101 14 6.422371 7.469634 20.566715 14 14.166498 7.318431 20.476025 14 8.401370 4.271858 20.785475 14 4.645576 4.012322 20.862713 14 12.314124 4.044517 20.787419 14 6.546360 0.837691 23.165480 14 2.541832 0.813949 23.313704 14 12.263234 4.249366 23.128148 14 10.303575 7.431732 22.878841 14 4.599940 4.100426 23.222237 14 8.315775 4.227477 23.220008 14 10.178846 0.872110 23.090859 14 14.071187 7.480742 22.936664 14 6.422587 7.598164 22.989489 14 14.190507 5.279573 23.877771 14 6.416329 5.427158 24.025410 14 10.330271 5.325419 23.879862 14 15.909790 8.591262 23.905614 14 4.548357 1.897736 23.920147 14 8.355018 1.954651 24.049542 14 12.064985 2.021483 23.941364 14 8.353292 8.531961 23.913267 14 12.196800 8.483594 23.921191 14 14.035567 5.092164 26.321580 14 6.381843 5.092164 26.321580 14 10.208710 5.092164 26.321580 14 15.948998 8.406323 26.321580 14 8.295274 8.406323 26.321580 14 12.122140 8.406323 26.321580 14 12.122136 1.778004 26.321580 14 4.468412 1.778004 26.321580 14 8.295274 1.778004 26.321580 14 6.381844 9.511044 27.102730 14 12.122140 6.196884 27.102730 14 6.381844 2.882725 27.102730 14 14.035570 9.511044 27.102730 14 10.208710 9.511044 27.102730 14 4.468412 6.196884 27.102730 14 2.554982 2.882725 27.102730 14 8.295275 6.196884 27.102730 14 10.208710 2.882725 27.102730 14 6.381844 9.511044 29.446200 14 4.468413 6.196884 29.446200 14 10.208710 2.882725 29.446200 14 2.554982 2.882725 29.446200 14 12.122140 6.196884 29.446200 14 6.381844 2.882725 29.446200 14 8.295280 6.196884 29.446200 14 14.035570 9.511044 29.446200 14 10.208710 9.511044 29.446200 14 12.122137 3.987445 30.227350 14 6.381844 7.301604 30.227350 14 8.295280 3.987445 30.227350 14 14.035568 7.301604 30.227350 14 4.468413 3.987445 30.227350 14 10.208710 7.301604 30.227350 14 2.554982 0.673285 30.227350 14 6.381844 0.673285 30.227350 14 10.208706 0.673285 30.227350 1 13.961066 5.144284 0.497601 1 6.398010 5.106071 0.498110 1 10.196394 5.025143 0.475482 1 15.897247 8.454349 0.429333 1 8.175169 8.582607 0.555056 1 12.038692 8.498702 0.531037 1 12.117640 1.855806 0.446596 1 4.424701 2.032332 0.574553 1 8.054691 1.539202 0.499418 1 12.167479 3.907267 31.830189 1 8.243064 4.006430 31.819960 1 13.897660 7.195750 31.742709 1 6.325118 7.397477 31.703269 1 4.358691 3.839791 31.695478 1 10.258067 7.166371 31.657877 1 2.457467 0.349755 31.716249 1 6.218223 0.800647 31.713879 1 9.918699 0.661997 31.754954 _______________________________________________________________________________ 42. Fig. S5, d= 22.4, pulling Si apart E= -958.4707 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 55.000000 Kpoints: 2 2 1 basis: NGX= 40 NGY= 40 NGZ= 192 NGXF= 56 NGYF= 56 NGZF= 270 14 8.295277 1.778004 2.000000 14 4.468415 1.778004 2.000000 14 12.122139 1.778004 2.000000 14 12.122140 8.406323 2.000000 14 8.295277 8.406323 2.000000 14 15.949001 8.406323 2.000000 14 10.208710 5.092164 2.000000 14 6.381846 5.092164 2.000000 14 14.035570 5.092164 2.000000 14 10.208710 9.511043 2.781150 14 6.381846 9.511043 2.781150 14 14.035570 9.511043 2.781150 14 8.295277 6.196884 2.781150 14 4.468415 6.196884 2.781150 14 12.122140 6.196884 2.781150 14 6.381846 2.882724 2.781150 14 2.554984 2.882724 2.781150 14 10.208710 2.882724 2.781150 14 10.208710 9.511043 5.124620 14 6.381846 9.511043 5.124620 14 14.035570 9.511043 5.124620 14 8.295277 6.196884 5.124620 14 4.468415 6.196884 5.124620 14 12.122140 6.196884 5.124620 14 6.381846 2.882724 5.124620 14 2.554984 2.882724 5.124620 14 10.208710 2.882724 5.124620 14 12.122140 3.987444 5.905775 14 4.468412 3.987444 5.905775 14 8.295274 3.987444 5.905775 14 14.035570 7.301603 5.905775 14 6.381843 7.301603 5.905775 14 10.208710 7.301603 5.905775 14 10.208707 0.673284 5.905775 14 2.554981 0.673284 5.905775 14 6.381847 0.673284 5.905775 14 6.461056 0.761011 8.412358 14 2.574533 0.804023 8.421392 14 10.261861 0.736772 8.301153 14 10.198968 7.360736 8.367784 14 6.283945 7.398959 8.268424 14 13.972941 7.416291 8.331777 14 8.310074 4.037139 8.342514 14 4.495873 4.096447 8.383462 14 12.169922 4.068631 8.354580 14 8.353763 1.822345 9.269316 14 4.503361 1.852017 9.262468 14 12.178661 1.923869 9.203348 14 12.049395 8.515646 9.263908 14 8.246326 8.550686 9.048194 14 15.935402 8.480018 9.112037 14 10.205510 5.164178 9.144423 14 6.441151 5.222516 9.048891 14 14.069547 5.160421 9.148112 14 8.377013 1.645154 11.690459 14 4.645076 1.854921 11.703725 14 12.193570 1.929837 11.710398 14 12.132156 8.391150 11.801527 14 8.420979 8.564851 11.399652 14 16.027009 8.491423 11.506418 14 10.269207 5.022148 11.466456 14 6.511532 5.233473 11.396364 14 14.124743 5.189430 11.555809 14 10.277055 2.819388 12.428641 14 2.700997 3.024850 12.504357 14 6.577131 3.130770 12.311526 14 12.151157 6.093684 12.391714 14 4.567893 6.276211 12.261430 14 8.461448 6.382094 12.150159 14 14.130427 9.355341 12.516797 14 6.454778 9.540108 12.322348 14 10.182924 9.587130 12.594972 14 9.231999 9.189473 14.842888 14 6.870369 8.769227 14.578564 14 8.885529 6.887522 14.355851 14 3.631414 3.649680 14.849097 14 11.037505 5.766113 14.553707 14 5.987890 3.798722 14.551952 14 10.174977 3.507506 14.703504 14 5.222592 7.737830 15.875538 14 8.033289 3.174848 15.660014 14 11.540171 6.939675 16.577017 14 8.162548 5.461705 16.080377 14 6.540930 6.538163 17.501840 14 8.154860 2.523699 17.897856 14 7.932394 8.304581 18.223763 14 10.602058 5.219578 17.753953 14 4.623433 5.902247 14.547875 14 10.044371 8.903141 16.998404 14 11.305338 3.062412 16.792518 14 8.238553 4.827757 18.743137 14 4.585803 0.627914 18.691783 14 9.671074 6.955267 19.382000 14 0.644838 0.018121 18.973478 14 10.369238 1.836653 18.506379 14 2.424427 1.876905 18.849172 14 6.085591 2.644257 18.918758 14 13.742286 3.425184 16.938277 14 5.545301 4.929736 18.968224 14 2.471130 2.625450 21.173112 14 6.239558 2.674905 21.244899 14 12.145135 6.067826 21.047597 14 4.697182 5.924282 21.024101 14 8.464612 5.929152 21.189554 14 14.049288 9.401918 20.736265 14 6.245165 9.378598 21.250595 14 10.142627 9.471030 21.053879 14 10.218092 2.540505 20.889051 14 6.476328 0.420294 21.931139 14 2.472926 0.449192 22.079045 14 10.005723 0.489671 22.011782 14 10.359738 7.239731 21.961217 14 6.508427 7.123075 21.873450 14 14.093392 7.252755 21.570833 14 8.347381 3.662529 21.800506 14 4.332276 3.885141 22.063663 14 12.041699 3.797907 21.648956 14 6.343973 0.614345 24.337446 14 2.431524 0.546196 24.407533 14 12.010898 3.950644 24.136209 14 10.182177 7.244139 24.350206 14 4.348323 3.979958 24.378136 14 8.224026 3.929917 24.182722 14 10.117189 0.664846 24.339367 14 14.049171 7.253348 24.114062 14 6.410621 7.149417 24.224204 14 13.867599 5.097029 25.133295 14 6.276699 5.039481 25.137377 14 10.158935 5.025716 25.082579 14 15.951768 8.349895 24.972997 14 4.376523 1.649401 25.089218 14 8.198162 1.727218 25.180146 14 12.031608 1.744330 25.107891 14 8.268672 8.277423 25.167567 14 12.121839 8.366127 25.131866 14 14.035567 5.092164 27.521580 14 6.381843 5.092164 27.521580 14 10.208710 5.092164 27.521580 14 15.948998 8.406323 27.521580 14 8.295274 8.406323 27.521580 14 12.122140 8.406323 27.521580 14 12.122136 1.778004 27.521580 14 4.468412 1.778004 27.521580 14 8.295274 1.778004 27.521580 14 6.381844 9.511044 28.302730 14 12.122140 6.196884 28.302730 14 6.381844 2.882725 28.302730 14 14.035570 9.511044 28.302730 14 10.208710 9.511044 28.302730 14 4.468412 6.196884 28.302730 14 2.554982 2.882725 28.302730 14 8.295275 6.196884 28.302730 14 10.208710 2.882725 28.302730 14 6.381844 9.511044 30.646200 14 4.468413 6.196884 30.646200 14 10.208710 2.882725 30.646200 14 2.554982 2.882725 30.646200 14 12.122140 6.196884 30.646200 14 6.381844 2.882725 30.646200 14 8.295280 6.196884 30.646200 14 14.035570 9.511044 30.646200 14 10.208710 9.511044 30.646200 14 12.122137 3.987445 31.427350 14 6.381844 7.301604 31.427350 14 8.295280 3.987445 31.427350 14 14.035568 7.301604 31.427350 14 4.468413 3.987445 31.427350 14 10.208710 7.301604 31.427350 14 2.554982 0.673285 31.427350 14 6.381844 0.673285 31.427350 14 10.208706 0.673285 31.427350 1 13.921438 5.305244 0.488335 1 6.552792 5.056572 0.490620 1 10.332080 5.219558 0.501032 1 16.121727 8.466536 0.479304 1 8.366436 8.320434 0.451055 1 12.099616 8.267377 0.434701 1 12.132513 1.767502 0.517870 1 4.484646 1.930047 0.450944 1 8.227201 1.656673 0.461748 1 11.974244 4.097017 32.927214 1 8.249090 3.891977 33.016053 1 14.264798 7.257565 32.930070 1 6.460883 7.330665 32.954493 1 4.430774 3.963449 32.998914 1 10.191258 7.393460 32.891352 1 2.701077 0.832785 32.932446 1 6.286718 0.775722 32.952036 1 10.153153 0.752691 32.963210 _______________________________________________________________________________ 43. Fig. S5, d= 23.6, pulling Si apart E= -953.9141 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 55.000000 Kpoints: 2 2 1 basis: NGX= 40 NGY= 40 NGZ= 192 NGXF= 56 NGYF= 56 NGZF= 270 14 8.295277 1.778004 2.000000 14 4.468415 1.778004 2.000000 14 12.122139 1.778004 2.000000 14 12.122140 8.406323 2.000000 14 8.295277 8.406323 2.000000 14 15.949001 8.406323 2.000000 14 10.208710 5.092164 2.000000 14 6.381846 5.092164 2.000000 14 14.035570 5.092164 2.000000 14 10.208710 9.511043 2.781150 14 6.381846 9.511043 2.781150 14 14.035570 9.511043 2.781150 14 8.295277 6.196884 2.781150 14 4.468415 6.196884 2.781150 14 12.122140 6.196884 2.781150 14 6.381846 2.882724 2.781150 14 2.554984 2.882724 2.781150 14 10.208710 2.882724 2.781150 14 10.208710 9.511043 5.124620 14 6.381846 9.511043 5.124620 14 14.035570 9.511043 5.124620 14 8.295277 6.196884 5.124620 14 4.468415 6.196884 5.124620 14 12.122140 6.196884 5.124620 14 6.381846 2.882724 5.124620 14 2.554984 2.882724 5.124620 14 10.208710 2.882724 5.124620 14 12.122140 3.987444 5.905775 14 4.468412 3.987444 5.905775 14 8.295274 3.987444 5.905775 14 14.035570 7.301603 5.905775 14 6.381843 7.301603 5.905775 14 10.208710 7.301603 5.905775 14 10.208707 0.673284 5.905775 14 2.554981 0.673284 5.905775 14 6.381847 0.673284 5.905775 14 6.435563 0.452847 8.283147 14 2.487951 0.686533 8.247797 14 10.322727 0.660358 8.255547 14 10.361387 7.145384 8.310488 14 6.392446 7.288048 8.280704 14 14.195449 7.176674 8.446092 14 8.290309 3.868794 8.248991 14 4.439377 3.802496 8.283173 14 12.238685 3.908699 8.244907 14 8.333456 1.660113 9.127708 14 4.489985 1.596854 9.064984 14 12.188727 1.855893 9.264813 14 12.199631 8.222363 9.296100 14 8.340397 8.326591 8.879960 14 16.016272 8.426826 9.142120 14 10.302290 4.907100 8.946454 14 6.329411 4.957418 9.051493 14 14.104430 4.987258 9.264182 14 8.241896 1.848871 11.504083 14 4.407856 1.870422 11.448189 14 12.257289 2.023048 11.623098 14 12.281130 8.267781 11.646661 14 8.398772 8.448455 11.159244 14 16.195098 8.508596 11.557484 14 10.339642 5.011279 11.287360 14 6.478074 5.122984 11.283322 14 14.158009 4.959547 11.626286 14 10.201085 2.896522 12.389488 14 2.735400 2.871195 12.844529 14 6.299870 3.017765 12.250010 14 12.118291 6.022529 12.372351 14 4.613545 6.221534 12.255542 14 8.411370 6.191507 11.848144 14 14.136738 9.518644 11.957749 14 6.659579 9.715251 12.276382 14 10.289260 9.477494 12.060102 14 9.693355 8.972990 14.221905 14 7.497654 9.908027 14.696226 14 9.278002 6.664787 13.966184 14 4.841926 6.228926 14.583442 14 11.419200 5.624417 14.665398 14 6.018093 4.000941 14.436850 14 9.784578 3.917139 14.409828 14 6.021055 8.225899 15.362758 14 7.773123 3.818651 15.923013 14 10.964419 7.773992 15.885951 14 9.241629 6.669905 17.149166 14 6.615220 7.565357 17.562414 14 7.405043 3.779467 18.344126 14 8.539029 8.378492 18.749972 14 9.551316 4.923657 18.838157 14 7.366045 6.139499 15.297777 14 2.787020 0.718385 18.437521 14 11.614325 3.932313 18.445303 14 6.259929 5.765215 19.004407 14 4.158174 1.102613 20.320024 14 8.286416 6.373950 20.086596 14 0.859037 0.516543 20.102452 14 11.221932 2.522461 20.395415 14 2.435838 2.675728 20.726147 14 5.678046 3.006886 20.159607 14 13.305652 4.896391 20.040422 14 4.326542 5.179203 20.388876 14 2.635052 2.807441 22.965803 14 6.569079 2.692719 22.391197 14 12.515855 6.026884 22.255545 14 4.688868 6.035615 22.604268 14 8.591324 6.176037 22.383369 14 14.149845 9.429027 22.933388 14 6.610667 9.620356 22.418443 14 10.198877 9.585333 22.246790 14 10.330769 2.809888 22.559407 14 6.365626 0.590566 23.280308 14 2.777265 0.529594 23.457884 14 10.423806 0.630310 23.369985 14 10.514819 7.321830 22.863301 14 6.592211 7.307707 23.076901 14 14.245910 7.258020 23.131066 14 8.377856 3.872877 23.086975 14 4.680985 3.827919 23.418400 14 12.220210 4.019993 23.436120 14 6.508927 0.686970 25.697068 14 2.692304 0.777534 25.750868 14 12.169900 4.064354 25.712876 14 10.380821 7.384024 25.333368 14 4.588512 3.970622 25.762623 14 8.308962 4.085629 25.553036 14 10.199213 0.788646 25.703550 14 14.205390 7.305097 25.507490 14 6.482157 7.447793 25.383735 14 14.053308 5.155880 26.375277 14 6.476426 5.279116 26.351816 14 10.230230 5.120455 26.322345 14 16.057279 8.538420 26.349854 14 4.635442 1.780533 26.486345 14 8.328633 1.935095 26.374525 14 12.225751 1.818263 26.343432 14 8.413997 8.428452 26.244397 14 12.290826 8.426644 26.443949 14 14.035567 5.092164 28.721580 14 6.381843 5.092164 28.721580 14 10.208710 5.092164 28.721580 14 15.948998 8.406323 28.721580 14 8.295274 8.406323 28.721580 14 12.122140 8.406323 28.721580 14 12.122136 1.778004 28.721580 14 4.468412 1.778004 28.721580 14 8.295274 1.778004 28.721580 14 6.381844 9.511044 29.502730 14 12.122140 6.196884 29.502730 14 6.381844 2.882725 29.502730 14 14.035570 9.511044 29.502730 14 10.208710 9.511044 29.502730 14 4.468412 6.196884 29.502730 14 2.554982 2.882725 29.502730 14 8.295275 6.196884 29.502730 14 10.208710 2.882725 29.502730 14 6.381844 9.511044 31.846200 14 4.468413 6.196884 31.846200 14 10.208710 2.882725 31.846200 14 2.554982 2.882725 31.846200 14 12.122140 6.196884 31.846200 14 6.381844 2.882725 31.846200 14 8.295280 6.196884 31.846200 14 14.035570 9.511044 31.846200 14 10.208710 9.511044 31.846200 14 12.122137 3.987445 32.627350 14 6.381844 7.301604 32.627350 14 8.295280 3.987445 32.627350 14 14.035568 7.301604 32.627350 14 4.468413 3.987445 32.627350 14 10.208710 7.301604 32.627350 14 2.554982 0.673285 32.627350 14 6.381844 0.673285 32.627350 14 10.208706 0.673285 32.627350 1 13.923139 4.889501 0.457680 1 6.385843 5.139289 0.506437 1 10.166483 5.327458 0.444093 1 16.010927 8.579937 0.468771 1 8.077671 8.189168 0.478503 1 12.403291 8.534681 0.518592 1 12.108904 2.061501 0.485422 1 4.606376 1.520858 0.508404 1 8.262196 1.853216 0.475008 1 12.153590 4.058655 34.120418 1 8.207185 4.001537 34.115071 1 14.212916 7.063339 34.010579 1 6.278560 7.221653 34.287489 1 4.466768 4.165784 34.231462 1 10.288996 7.246431 34.119402 1 2.535272 0.531981 34.183900 1 6.423039 0.883472 34.163520 1 10.360456 0.687371 34.100185 _______________________________________________________________________________ 44. Fig. S5, d= 25.0, pulling Si apart E= -953.8119 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 55.000000 Kpoints: 2 2 1 basis: NGX= 40 NGY= 40 NGZ= 192 NGXF= 56 NGYF= 56 NGZF= 270 14 8.295277 1.778004 2.000000 14 4.468415 1.778004 2.000000 14 12.122139 1.778004 2.000000 14 12.122140 8.406323 2.000000 14 8.295277 8.406323 2.000000 14 15.949001 8.406323 2.000000 14 10.208710 5.092164 2.000000 14 6.381846 5.092164 2.000000 14 14.035570 5.092164 2.000000 14 10.208710 9.511043 2.781150 14 6.381846 9.511043 2.781150 14 14.035570 9.511043 2.781150 14 8.295277 6.196884 2.781150 14 4.468415 6.196884 2.781150 14 12.122140 6.196884 2.781150 14 6.381846 2.882724 2.781150 14 2.554984 2.882724 2.781150 14 10.208710 2.882724 2.781150 14 10.208710 9.511043 5.124620 14 6.381846 9.511043 5.124620 14 14.035570 9.511043 5.124620 14 8.295277 6.196884 5.124620 14 4.468415 6.196884 5.124620 14 12.122140 6.196884 5.124620 14 6.381846 2.882724 5.124620 14 2.554984 2.882724 5.124620 14 10.208710 2.882724 5.124620 14 12.122140 3.987444 5.905775 14 4.468412 3.987444 5.905775 14 8.295274 3.987444 5.905775 14 14.035570 7.301603 5.905775 14 6.381843 7.301603 5.905775 14 10.208710 7.301603 5.905775 14 10.208707 0.673284 5.905775 14 2.554981 0.673284 5.905775 14 6.381847 0.673284 5.905775 14 6.387899 0.682793 8.343968 14 2.592883 0.679179 8.223128 14 10.258635 0.749918 8.425465 14 10.288803 7.188486 8.180911 14 6.422472 7.316673 8.208827 14 14.062478 7.327276 8.376378 14 8.189486 3.918837 8.169207 14 4.238334 4.004784 8.223933 14 12.083159 3.951164 8.263399 14 8.304027 1.900427 9.204299 14 4.453629 1.755727 9.155706 14 12.206997 1.852011 9.150383 14 12.112933 8.410663 9.115858 14 8.396856 8.366394 8.881178 14 16.005976 8.412473 9.201412 14 10.123634 4.995694 8.963688 14 6.250025 5.101534 8.796815 14 13.910101 5.155546 9.241392 14 8.185957 1.862847 11.641597 14 4.090404 1.804210 11.595297 14 12.119853 1.854688 11.593824 14 11.948184 8.354434 11.493664 14 8.179463 8.544381 11.158951 14 15.914499 8.395439 11.667714 14 10.032024 5.134385 11.278371 14 6.148998 5.124209 11.120788 14 13.931583 4.959341 11.672936 14 10.093421 3.040915 12.381256 14 2.397530 2.893570 12.842903 14 6.083349 2.964422 12.118818 14 11.926888 6.172396 12.270311 14 4.470174 6.239349 12.323231 14 8.055406 6.283746 11.649930 14 13.956905 9.508105 11.847532 14 6.414871 9.528435 12.276667 14 10.062697 9.477243 12.314497 14 9.471604 8.529392 14.385640 14 7.410596 9.700683 14.533781 14 7.928862 5.722340 13.879934 14 5.329121 5.966088 14.573743 14 10.902820 6.055994 14.489756 14 6.316594 3.835704 14.315573 14 9.566155 4.001988 14.553314 14 7.172693 7.488975 15.352334 14 7.852748 3.227208 16.133122 14 11.032393 7.713856 16.062189 14 10.425749 6.915997 18.210598 14 8.040735 7.107011 17.609847 14 7.958008 2.909708 18.434421 14 8.556741 8.098324 19.665190 14 9.194565 4.958743 18.921288 14 6.891894 5.055440 17.763325 14 2.351057 0.465270 19.830324 14 11.999220 3.480922 19.899729 14 5.819826 5.099600 20.050083 14 4.304681 1.033327 21.280310 14 7.945282 6.052962 20.673303 14 0.898648 0.555500 21.681557 14 11.016000 2.397137 21.719054 14 2.358432 2.591077 21.772125 14 5.371646 3.104762 21.423733 14 12.931596 5.136169 21.546754 14 3.952147 5.315839 21.595143 14 2.469335 3.022669 24.117477 14 6.230381 3.110338 23.776745 14 12.056881 6.148718 23.653262 14 4.381681 6.335059 23.641999 14 8.161328 6.268834 23.235611 14 13.872226 9.697080 23.619794 14 6.271702 9.681837 23.914700 14 10.101634 9.808550 23.477992 14 10.131188 2.879084 23.841406 14 6.197800 0.862787 24.414731 14 2.519786 0.788544 24.627008 14 10.094523 0.773924 24.676803 14 10.068263 7.396454 24.185075 14 6.323651 7.304380 24.331816 14 13.885306 7.450311 24.321367 14 8.310004 4.200899 24.357145 14 4.362360 4.234571 24.707842 14 12.002137 4.001415 24.783283 14 6.390920 0.734862 26.754852 14 2.576552 0.836938 26.955034 14 12.228536 4.050172 27.108947 14 10.165214 7.416953 26.774433 14 4.575572 4.162299 27.089349 14 8.380813 4.253607 26.804384 14 10.145135 0.867019 27.006140 14 14.026146 7.395781 26.748560 14 6.231557 7.539645 26.826401 14 14.100020 5.229836 27.653158 14 6.474764 5.332987 27.722597 14 10.333924 5.205665 27.708944 14 15.829388 8.558009 27.675382 14 4.510082 1.872555 27.772385 14 8.202505 1.986269 27.729203 14 12.101434 1.853389 27.799077 14 8.235677 8.600730 27.651825 14 12.103502 8.458739 27.627668 14 14.035567 5.092164 30.121580 14 6.381843 5.092164 30.121580 14 10.208710 5.092164 30.121580 14 15.948998 8.406323 30.121580 14 8.295274 8.406323 30.121580 14 12.122140 8.406323 30.121580 14 12.122136 1.778004 30.121580 14 4.468412 1.778004 30.121580 14 8.295274 1.778004 30.121580 14 6.381844 9.511044 30.902730 14 12.122140 6.196884 30.902730 14 6.381844 2.882725 30.902730 14 14.035570 9.511044 30.902730 14 10.208710 9.511044 30.902730 14 4.468412 6.196884 30.902730 14 2.554982 2.882725 30.902730 14 8.295275 6.196884 30.902730 14 10.208710 2.882725 30.902730 14 6.381844 9.511044 33.246200 14 4.468413 6.196884 33.246200 14 10.208710 2.882725 33.246200 14 2.554982 2.882725 33.246200 14 12.122140 6.196884 33.246200 14 6.381844 2.882725 33.246200 14 8.295280 6.196884 33.246200 14 14.035570 9.511044 33.246200 14 10.208710 9.511044 33.246200 14 12.122137 3.987445 34.027350 14 6.381844 7.301604 34.027350 14 8.295280 3.987445 34.027350 14 14.035568 7.301604 34.027350 14 4.468413 3.987445 34.027350 14 10.208710 7.301604 34.027350 14 2.554982 0.673285 34.027350 14 6.381844 0.673285 34.027350 14 10.208706 0.673285 34.027350 1 14.021057 5.090485 0.482999 1 6.376461 5.093817 0.479120 1 10.203333 5.100749 0.482973 1 15.938893 8.378646 0.478961 1 8.300590 8.396708 0.485380 1 12.125955 8.398908 0.486968 1 12.094828 1.764362 0.487658 1 4.485505 1.779953 0.492776 1 8.280947 1.763927 0.481167 1 12.114587 3.981225 35.537010 1 8.310219 3.976019 35.534353 1 14.044915 7.299601 35.543524 1 6.383879 7.307722 35.537119 1 4.455246 3.988529 35.534976 1 10.222362 7.317738 35.532803 1 2.564747 0.676919 35.534867 1 6.396174 0.677113 35.533808 1 10.202041 0.669146 35.537357 _______________________________________________________________________________ 45. Fig. S5, d= 26.0, pulling Si apart E= -952.1303 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 55.000000 Kpoints: 2 2 1 basis: NGX= 40 NGY= 40 NGZ= 192 NGXF= 56 NGYF= 56 NGZF= 270 14 8.295277 1.778004 2.000000 14 4.468415 1.778004 2.000000 14 12.122139 1.778004 2.000000 14 12.122140 8.406323 2.000000 14 8.295277 8.406323 2.000000 14 15.949001 8.406323 2.000000 14 10.208710 5.092164 2.000000 14 6.381846 5.092164 2.000000 14 14.035570 5.092164 2.000000 14 10.208710 9.511043 2.781150 14 6.381846 9.511043 2.781150 14 14.035570 9.511043 2.781150 14 8.295277 6.196884 2.781150 14 4.468415 6.196884 2.781150 14 12.122140 6.196884 2.781150 14 6.381846 2.882724 2.781150 14 2.554984 2.882724 2.781150 14 10.208710 2.882724 2.781150 14 10.208710 9.511043 5.124620 14 6.381846 9.511043 5.124620 14 14.035570 9.511043 5.124620 14 8.295277 6.196884 5.124620 14 4.468415 6.196884 5.124620 14 12.122140 6.196884 5.124620 14 6.381846 2.882724 5.124620 14 2.554984 2.882724 5.124620 14 10.208710 2.882724 5.124620 14 12.122140 3.987444 5.905775 14 4.468412 3.987444 5.905775 14 8.295274 3.987444 5.905775 14 14.035570 7.301603 5.905775 14 6.381843 7.301603 5.905775 14 10.208710 7.301603 5.905775 14 10.208707 0.673284 5.905775 14 2.554981 0.673284 5.905775 14 6.381847 0.673284 5.905775 14 6.339724 0.671847 8.391035 14 2.610260 0.524939 8.279352 14 10.172505 0.609582 8.395795 14 10.167425 7.199863 8.293090 14 6.321233 7.251930 8.257899 14 13.935934 7.366726 8.397787 14 8.234370 3.930775 8.347013 14 4.401757 4.038690 8.314657 14 12.205155 3.942971 8.336875 14 8.337124 1.747919 9.418747 14 4.399044 1.813776 9.148196 14 12.108123 1.689902 9.090637 14 12.021267 8.397316 9.296958 14 8.245441 8.288616 9.179822 14 15.882918 8.392617 9.321010 14 10.210343 4.983108 9.054159 14 6.248115 5.058350 9.042379 14 13.945816 5.155069 9.216406 14 8.153094 1.611684 11.853894 14 4.309174 1.495999 11.597784 14 12.053115 1.657415 11.614237 14 12.096615 8.484174 11.655483 14 8.106689 8.252283 11.446311 14 15.914277 8.558871 11.780163 14 10.044539 5.062401 11.350295 14 6.169088 4.970353 11.379154 14 13.832649 5.169818 11.687434 14 10.107094 2.857378 12.422659 14 2.463136 2.930860 11.796192 14 6.213591 2.732616 12.327777 14 11.793731 6.268438 12.317576 14 4.416991 6.243544 12.292782 14 8.067859 6.050637 12.216780 14 13.881877 9.464912 12.833502 14 6.416890 9.365895 12.604916 14 10.053989 9.242166 12.539102 14 9.205231 8.729277 14.781951 14 6.963343 9.667189 15.018039 14 8.047944 5.810387 14.491680 14 5.204376 5.895020 14.624313 14 10.727087 6.149008 14.557471 14 6.300474 3.759357 14.564056 14 10.100629 3.935556 14.578903 14 6.633561 7.422827 15.727663 14 8.199490 3.773545 15.898474 14 10.648699 7.664028 16.363410 14 9.680589 6.979827 18.496759 14 7.275380 6.972336 18.051697 14 8.273533 3.003811 18.254351 14 8.028344 7.975963 20.139511 14 9.432648 4.921441 19.745499 14 6.994785 4.738955 18.941341 14 2.258032 0.396919 20.668767 14 11.623232 3.759368 20.541299 14 6.114292 4.795082 21.209493 14 3.826301 0.892665 22.258732 14 8.127399 6.004042 21.530141 14 0.666294 0.362939 22.406139 14 11.107382 2.450117 22.368657 14 2.039791 2.325389 22.856322 14 5.263229 3.041661 22.428504 14 12.955420 4.825518 22.223587 14 3.975818 5.090867 22.394346 14 2.520264 2.806109 25.183494 14 6.370683 2.825428 24.550107 14 12.188104 6.001553 24.411573 14 4.418865 6.089672 24.582385 14 8.435060 6.120889 24.182707 14 14.023823 9.590162 24.885190 14 6.435675 9.425970 24.721909 14 10.205264 9.572910 24.462477 14 10.531153 2.866230 24.663833 14 6.255857 0.629243 25.532558 14 2.552515 0.499026 25.764280 14 10.252588 0.641481 25.472077 14 10.234537 7.286485 25.260392 14 6.486352 7.130318 25.168105 14 13.944814 7.185403 25.360912 14 8.353514 3.938228 25.176917 14 4.611430 3.990199 25.620420 14 12.139746 4.193791 25.769348 14 6.419286 0.718752 27.881546 14 2.645676 0.685427 28.029882 14 12.121480 4.148567 28.102961 14 10.328635 7.334557 27.789031 14 4.434907 4.076691 28.029282 14 8.374672 3.951174 27.766153 14 10.269685 0.650064 27.873238 14 14.132277 7.424818 27.803279 14 6.573099 7.185724 27.666186 14 14.091212 5.264769 28.733589 14 6.572933 5.108674 28.760838 14 10.096716 5.133408 28.787476 14 16.116543 8.354768 28.611625 14 4.508629 1.866411 28.717424 14 8.292620 1.760322 28.753061 14 12.232041 1.878250 28.741379 14 8.418920 8.388023 28.707199 14 12.299146 8.514936 28.674719 14 14.035567 5.092164 31.121580 14 6.381843 5.092164 31.121580 14 10.208710 5.092164 31.121580 14 15.948998 8.406323 31.121580 14 8.295274 8.406323 31.121580 14 12.122140 8.406323 31.121580 14 12.122136 1.778004 31.121580 14 4.468412 1.778004 31.121580 14 8.295274 1.778004 31.121580 14 6.381844 9.511044 31.902730 14 12.122140 6.196884 31.902730 14 6.381844 2.882725 31.902730 14 14.035570 9.511044 31.902730 14 10.208710 9.511044 31.902730 14 4.468412 6.196884 31.902730 14 2.554982 2.882725 31.902730 14 8.295275 6.196884 31.902730 14 10.208710 2.882725 31.902730 14 6.381844 9.511044 34.246200 14 4.468413 6.196884 34.246200 14 10.208710 2.882725 34.246200 14 2.554982 2.882725 34.246200 14 12.122140 6.196884 34.246200 14 6.381844 2.882725 34.246200 14 8.295280 6.196884 34.246200 14 14.035570 9.511044 34.246200 14 10.208710 9.511044 34.246200 14 12.122137 3.987445 35.027350 14 6.381844 7.301604 35.027350 14 8.295280 3.987445 35.027350 14 14.035568 7.301604 35.027350 14 4.468413 3.987445 35.027350 14 10.208710 7.301604 35.027350 14 2.554982 0.673285 35.027350 14 6.381844 0.673285 35.027350 14 10.208706 0.673285 35.027350 1 14.333694 5.306563 0.492844 1 6.637412 5.110814 0.503309 1 10.267937 5.118893 0.480505 1 16.010988 8.435795 0.475026 1 8.498860 8.426219 0.459347 1 12.101625 8.384805 0.480211 1 12.236616 1.765094 0.501551 1 4.290380 1.654025 0.493221 1 8.247101 2.013343 0.461908 1 12.106937 4.065965 36.501018 1 8.330898 3.927825 36.559698 1 14.230157 7.231090 36.419841 1 6.175196 7.214081 36.479345 1 4.703898 3.847087 36.513932 1 10.292255 7.389369 36.514044 1 2.384767 0.461053 36.516130 1 6.415833 0.663151 36.541136 1 10.201547 0.694127 36.560826 _______________________________________________________________________________ 46. Fig. S5, d= 27.2, pulling Si apart E= -949.4750 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 55.000000 Kpoints: 2 2 1 basis: NGX= 40 NGY= 40 NGZ= 192 NGXF= 56 NGYF= 56 NGZF= 270 14 8.295277 1.778004 2.000000 14 4.468415 1.778004 2.000000 14 12.122139 1.778004 2.000000 14 12.122140 8.406323 2.000000 14 8.295277 8.406323 2.000000 14 15.949001 8.406323 2.000000 14 10.208710 5.092164 2.000000 14 6.381846 5.092164 2.000000 14 14.035570 5.092164 2.000000 14 10.208710 9.511043 2.781150 14 6.381846 9.511043 2.781150 14 14.035570 9.511043 2.781150 14 8.295277 6.196884 2.781150 14 4.468415 6.196884 2.781150 14 12.122140 6.196884 2.781150 14 6.381846 2.882724 2.781150 14 2.554984 2.882724 2.781150 14 10.208710 2.882724 2.781150 14 10.208710 9.511043 5.124620 14 6.381846 9.511043 5.124620 14 14.035570 9.511043 5.124620 14 8.295277 6.196884 5.124620 14 4.468415 6.196884 5.124620 14 12.122140 6.196884 5.124620 14 6.381846 2.882724 5.124620 14 2.554984 2.882724 5.124620 14 10.208710 2.882724 5.124620 14 12.122140 3.987444 5.905775 14 4.468412 3.987444 5.905775 14 8.295274 3.987444 5.905775 14 14.035570 7.301603 5.905775 14 6.381843 7.301603 5.905775 14 10.208710 7.301603 5.905775 14 10.208707 0.673284 5.905775 14 2.554981 0.673284 5.905775 14 6.381847 0.673284 5.905775 14 6.381055 0.597233 8.339159 14 2.412157 0.664274 8.317328 14 10.049818 0.583778 8.368901 14 10.257626 7.293769 8.267707 14 6.331416 7.252186 8.223217 14 14.033681 7.170974 8.363573 14 8.269313 3.754305 8.280700 14 4.310276 3.783361 8.290767 14 12.128665 3.955755 8.257945 14 8.252602 1.688536 9.234984 14 4.353989 1.606058 9.248058 14 12.012695 1.643582 9.119230 14 12.193538 8.297781 9.081688 14 8.253369 8.368566 8.987135 14 15.988360 8.269847 9.303114 14 10.157258 5.046141 8.850341 14 6.240295 4.858534 8.927650 14 13.989375 4.932168 9.222389 14 8.309081 1.559566 11.836819 14 4.555445 1.684354 11.763143 14 12.153988 1.713012 11.536270 14 12.181223 8.331348 11.536059 14 8.393710 8.413638 11.314318 14 15.921986 8.338207 11.660758 14 10.336458 4.974498 11.246675 14 6.340611 5.143765 11.276798 14 14.020455 5.118871 11.670926 14 10.256205 2.910503 12.237317 14 2.572424 2.888592 12.368713 14 6.450906 2.972331 12.271670 14 12.019331 6.144942 12.468109 14 4.531953 6.157820 12.424788 14 8.403781 6.042624 11.844111 14 13.940942 9.362359 12.608320 14 6.466248 9.387273 12.390562 14 10.194957 9.221246 12.407452 14 9.438570 8.121797 14.642080 14 7.038058 8.096428 14.706599 14 8.572470 5.926485 14.173168 14 5.541300 6.013225 14.679325 14 11.152346 5.967551 14.805038 14 6.823636 4.018294 14.643045 14 10.166448 3.914102 14.576344 14 5.840358 7.459291 16.511900 14 8.441751 4.107961 16.319656 14 10.893214 7.849973 16.725289 14 9.335482 6.917283 18.581627 14 6.932946 6.842567 18.793236 14 8.524682 3.054791 18.662713 14 8.196461 7.730458 20.805105 14 9.653325 4.928891 19.661584 14 7.159202 4.641011 19.769244 14 2.551547 0.164762 21.636013 14 10.203122 4.665907 22.093940 14 6.454538 4.428302 22.097133 14 4.029404 0.722577 23.537324 14 8.178016 5.838746 22.764150 14 1.182887 1.067690 23.464265 14 10.668043 2.631307 23.546154 14 2.506814 3.316440 23.698376 14 5.705155 2.615462 23.677125 14 12.127820 4.782355 23.548330 14 4.502637 4.546919 23.392257 14 2.657305 2.954218 25.930231 14 6.552274 2.818664 25.927867 14 12.007758 5.937630 25.540462 14 4.565186 5.931351 25.533049 14 8.241887 6.268906 25.402915 14 14.005129 9.358019 26.031454 14 6.535958 9.834783 25.651270 14 10.321382 9.614024 25.872507 14 10.103450 2.804160 25.874335 14 6.505290 0.642355 26.791073 14 2.671748 0.850807 26.928745 14 10.224397 0.587153 26.552800 14 10.184713 7.322659 26.418485 14 6.403065 7.386281 26.302386 14 14.036232 6.885180 26.427078 14 8.382397 4.235829 26.527646 14 4.611247 3.952690 26.845730 14 12.097296 3.918255 26.775563 14 6.439435 0.714923 29.235814 14 2.650309 0.815600 29.328565 14 12.128694 4.032160 29.152412 14 10.092600 7.304824 28.901419 14 4.534018 4.005571 29.204500 14 8.423940 4.101733 28.939409 14 10.279391 0.668587 29.022698 14 13.985056 7.235023 29.019676 14 6.378212 7.414389 28.928420 14 14.060377 5.106633 29.889634 14 6.452700 5.164635 29.853958 14 10.221323 5.198063 29.906816 14 15.900196 8.506307 29.861961 14 4.613167 1.810358 29.991003 14 8.348725 1.855570 29.921219 14 12.144135 1.875347 29.850183 14 8.267767 8.435552 29.949930 14 12.122079 8.410141 29.829135 14 14.035567 5.092164 32.321580 14 6.381843 5.092164 32.321580 14 10.208710 5.092164 32.321580 14 15.948998 8.406323 32.321580 14 8.295274 8.406323 32.321580 14 12.122140 8.406323 32.321580 14 12.122136 1.778004 32.321580 14 4.468412 1.778004 32.321580 14 8.295274 1.778004 32.321580 14 6.381844 9.511044 33.102730 14 12.122140 6.196884 33.102730 14 6.381844 2.882725 33.102730 14 14.035570 9.511044 33.102730 14 10.208710 9.511044 33.102730 14 4.468412 6.196884 33.102730 14 2.554982 2.882725 33.102730 14 8.295275 6.196884 33.102730 14 10.208710 2.882725 33.102730 14 6.381844 9.511044 35.446200 14 4.468413 6.196884 35.446200 14 10.208710 2.882725 35.446200 14 2.554982 2.882725 35.446200 14 12.122140 6.196884 35.446200 14 6.381844 2.882725 35.446200 14 8.295280 6.196884 35.446200 14 14.035570 9.511044 35.446200 14 10.208710 9.511044 35.446200 14 12.122137 3.987445 36.227350 14 6.381844 7.301604 36.227350 14 8.295280 3.987445 36.227350 14 14.035568 7.301604 36.227350 14 4.468413 3.987445 36.227350 14 10.208710 7.301604 36.227350 14 2.554982 0.673285 36.227350 14 6.381844 0.673285 36.227350 14 10.208706 0.673285 36.227350 1 13.803309 4.988434 0.523885 1 6.312610 5.289971 0.459336 1 10.272671 5.025488 0.442761 1 15.877838 8.398615 0.458856 1 8.270532 8.508863 0.477714 1 12.211545 8.706920 0.542871 1 11.997698 1.675381 0.510430 1 4.400055 1.877851 0.500644 1 8.350624 1.701831 0.526399 1 12.093841 3.663014 37.709211 1 8.432866 3.923697 37.695679 1 14.226561 7.400917 37.807700 1 6.477917 7.233975 37.845079 1 4.399331 4.299691 37.745768 1 10.148352 7.200033 37.707666 1 2.474946 0.619833 37.693179 1 6.442699 0.663868 37.729446 1 10.138161 0.719824 37.733475 _______________________________________________________________________________ 47. Fig. S5, d= 27.6, pulling Si apart E= -952.0235 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 55.000000 Kpoints: 2 2 1 basis: NGX= 40 NGY= 40 NGZ= 192 NGXF= 56 NGYF= 56 NGZF= 270 14 8.295277 1.778004 2.000000 14 4.468415 1.778004 2.000000 14 12.122139 1.778004 2.000000 14 12.122140 8.406323 2.000000 14 8.295277 8.406323 2.000000 14 15.949001 8.406323 2.000000 14 10.208710 5.092164 2.000000 14 6.381846 5.092164 2.000000 14 14.035570 5.092164 2.000000 14 10.208710 9.511043 2.781150 14 6.381846 9.511043 2.781150 14 14.035570 9.511043 2.781150 14 8.295277 6.196884 2.781150 14 4.468415 6.196884 2.781150 14 12.122140 6.196884 2.781150 14 6.381846 2.882724 2.781150 14 2.554984 2.882724 2.781150 14 10.208710 2.882724 2.781150 14 10.208710 9.511043 5.124620 14 6.381846 9.511043 5.124620 14 14.035570 9.511043 5.124620 14 8.295277 6.196884 5.124620 14 4.468415 6.196884 5.124620 14 12.122140 6.196884 5.124620 14 6.381846 2.882724 5.124620 14 2.554984 2.882724 5.124620 14 10.208710 2.882724 5.124620 14 12.122140 3.987444 5.905775 14 4.468412 3.987444 5.905775 14 8.295274 3.987444 5.905775 14 14.035570 7.301603 5.905775 14 6.381843 7.301603 5.905775 14 10.208710 7.301603 5.905775 14 10.208707 0.673284 5.905775 14 2.554981 0.673284 5.905775 14 6.381847 0.673284 5.905775 14 6.528331 0.655275 8.252662 14 2.706271 0.926840 8.310907 14 10.384752 0.717800 8.281826 14 10.244493 7.363945 8.268092 14 6.581002 7.404531 8.251434 14 14.200171 7.335971 8.276743 14 8.437346 3.950726 8.248322 14 4.517601 3.911849 8.347007 14 12.340936 3.937368 8.270527 14 8.414733 1.785812 9.183098 14 4.706498 1.724224 9.156302 14 12.215644 1.879163 9.335194 14 12.197566 8.345006 9.042239 14 8.451852 8.642852 8.987423 14 16.126767 8.432628 9.113524 14 10.439141 5.063215 8.875834 14 6.365468 5.105866 8.885770 14 14.120160 5.175892 9.248905 14 8.375217 1.637314 11.586916 14 4.590192 1.762943 11.611585 14 12.225970 1.701631 11.800167 14 12.197408 8.329308 11.485221 14 8.369637 8.406142 11.189407 14 15.900714 8.434415 11.467713 14 10.397397 5.057490 11.156840 14 6.357093 4.907516 11.123843 14 14.181714 4.975825 11.657204 14 10.103191 2.985137 12.379617 14 2.733414 2.757534 12.515979 14 6.555983 2.894417 12.323682 14 12.122472 6.167211 12.278567 14 4.633588 6.121815 12.282167 14 8.357025 6.096157 11.386436 14 14.089098 9.366595 12.457872 14 6.560246 9.243460 12.310036 14 10.196580 9.304306 12.407255 14 9.587543 8.359619 14.531925 14 7.205339 8.232287 14.590268 14 8.157964 6.194669 13.556873 14 5.675375 6.040163 14.386428 14 10.802527 6.134338 14.376126 14 6.959583 3.991808 14.551967 14 9.537617 4.129989 14.404550 14 6.161458 7.195857 16.524489 14 8.384590 3.570390 16.533184 14 10.387575 7.171742 16.479147 14 6.907740 6.176003 21.361490 14 8.352601 5.966633 16.972994 14 8.232983 5.723221 19.428395 14 8.059456 7.583474 22.912933 14 9.604939 6.663549 21.040841 14 8.610922 4.022279 20.991919 14 2.660499 0.044670 22.471228 14 10.118379 4.654837 22.864057 14 6.712795 4.456834 22.922328 14 4.216319 0.648724 24.121925 14 8.320754 5.473842 24.139098 14 1.334426 1.150193 23.999178 14 11.074749 2.900533 24.186909 14 2.490084 3.415275 23.977586 14 5.534790 2.605054 24.260059 14 12.169035 5.120093 23.887017 14 4.513908 4.792256 24.066034 14 2.479816 2.925810 26.304845 14 6.305043 2.647659 26.501585 14 12.173035 5.948986 26.218860 14 4.653929 6.015043 26.264969 14 8.252712 5.886710 26.470129 14 14.026984 9.332688 26.581776 14 6.468573 9.574756 26.126295 14 10.285678 9.402438 26.174593 14 10.267384 2.686148 26.414532 14 6.330265 0.453332 27.275613 14 2.606051 0.748777 27.111136 14 10.357883 0.475119 27.184088 14 10.226973 7.111587 26.848741 14 6.428520 7.263641 27.033768 14 14.068405 7.017272 27.016033 14 8.241863 3.727283 27.193868 14 4.442491 3.894695 27.300149 14 12.006498 3.877560 27.369410 14 6.263813 0.587064 29.614611 14 2.548129 0.520312 29.588585 14 12.063851 3.851976 29.716740 14 10.259062 7.168683 29.372705 14 4.424736 4.054253 29.629952 14 8.264238 3.776041 29.514614 14 10.234709 0.490374 29.505746 14 14.052468 7.244454 29.390617 14 6.479845 7.075493 29.523472 14 13.991952 5.149263 30.315134 14 6.449744 4.923437 30.334445 14 10.097318 5.056295 30.373373 14 16.010662 8.318818 30.418784 14 4.382540 1.789983 30.321795 14 8.280129 1.587542 30.244410 14 12.106447 1.660943 30.434479 14 8.410117 8.200772 30.332377 14 12.150157 8.264682 30.348692 14 14.035567 5.092164 32.721580 14 6.381843 5.092164 32.721580 14 10.208710 5.092164 32.721580 14 15.948998 8.406323 32.721580 14 8.295274 8.406323 32.721580 14 12.122140 8.406323 32.721580 14 12.122136 1.778004 32.721580 14 4.468412 1.778004 32.721580 14 8.295274 1.778004 32.721580 14 6.381844 9.511044 33.502730 14 12.122140 6.196884 33.502730 14 6.381844 2.882725 33.502730 14 14.035570 9.511044 33.502730 14 10.208710 9.511044 33.502730 14 4.468412 6.196884 33.502730 14 2.554982 2.882725 33.502730 14 8.295275 6.196884 33.502730 14 10.208710 2.882725 33.502730 14 6.381844 9.511044 35.846200 14 4.468413 6.196884 35.846200 14 10.208710 2.882725 35.846200 14 2.554982 2.882725 35.846200 14 12.122140 6.196884 35.846200 14 6.381844 2.882725 35.846200 14 8.295280 6.196884 35.846200 14 14.035570 9.511044 35.846200 14 10.208710 9.511044 35.846200 14 12.122137 3.987445 36.627350 14 6.381844 7.301604 36.627350 14 8.295280 3.987445 36.627350 14 14.035568 7.301604 36.627350 14 4.468413 3.987445 36.627350 14 10.208710 7.301604 36.627350 14 2.554982 0.673285 36.627350 14 6.381844 0.673285 36.627350 14 10.208706 0.673285 36.627350 1 14.063328 5.132225 0.459118 1 6.369861 5.128964 0.471129 1 10.101689 4.907896 0.509395 1 15.869931 8.160017 0.503353 1 8.421510 8.359753 0.481751 1 12.175773 8.423076 0.462182 1 12.314087 1.606859 0.456498 1 4.486042 1.570763 0.555003 1 8.219747 1.774738 0.530518 1 12.263160 4.035394 38.174301 1 8.262356 3.901644 38.183057 1 14.075261 7.199668 38.181111 1 6.640153 7.168392 38.213101 1 4.452069 4.097422 38.204587 1 10.042332 7.347684 38.187202 1 2.415431 0.659441 38.166091 1 6.804532 0.502830 38.055589 1 10.290147 0.763528 38.180113 _______________________________________________________________________________ 48. Fig. S5, d= 28.0, pulling Si apart E= -951.8439 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 55.000000 Kpoints: 2 2 1 basis: NGX= 40 NGY= 40 NGZ= 192 NGXF= 56 NGYF= 56 NGZF= 270 14 8.295277 1.778004 2.000000 14 4.468415 1.778004 2.000000 14 12.122139 1.778004 2.000000 14 12.122140 8.406323 2.000000 14 8.295277 8.406323 2.000000 14 15.949001 8.406323 2.000000 14 10.208710 5.092164 2.000000 14 6.381846 5.092164 2.000000 14 14.035570 5.092164 2.000000 14 10.208710 9.511043 2.781150 14 6.381846 9.511043 2.781150 14 14.035570 9.511043 2.781150 14 8.295277 6.196884 2.781150 14 4.468415 6.196884 2.781150 14 12.122140 6.196884 2.781150 14 6.381846 2.882724 2.781150 14 2.554984 2.882724 2.781150 14 10.208710 2.882724 2.781150 14 10.208710 9.511043 5.124620 14 6.381846 9.511043 5.124620 14 14.035570 9.511043 5.124620 14 8.295277 6.196884 5.124620 14 4.468415 6.196884 5.124620 14 12.122140 6.196884 5.124620 14 6.381846 2.882724 5.124620 14 2.554984 2.882724 5.124620 14 10.208710 2.882724 5.124620 14 12.122140 3.987444 5.905775 14 4.468412 3.987444 5.905775 14 8.295274 3.987444 5.905775 14 14.035570 7.301603 5.905775 14 6.381843 7.301603 5.905775 14 10.208710 7.301603 5.905775 14 10.208707 0.673284 5.905775 14 2.554981 0.673284 5.905775 14 6.381847 0.673284 5.905775 14 6.376616 0.642238 8.460212 14 2.392643 0.699069 8.353360 14 10.199273 0.672197 8.278614 14 10.184840 7.409844 8.300189 14 6.330720 7.173062 8.162986 14 13.987304 7.226675 8.383239 14 8.298829 3.963993 8.298808 14 4.365402 3.836967 8.246850 14 12.124765 3.947110 8.308841 14 8.291024 1.770217 9.230816 14 4.334166 1.612351 9.260151 14 12.077285 1.831106 9.272332 14 12.110182 8.360554 9.154795 14 8.145384 8.407075 9.076202 14 15.980396 8.456467 9.138204 14 10.231848 5.101088 8.918251 14 6.290250 5.016944 8.934855 14 13.991998 5.045803 9.278982 14 8.238503 1.703107 11.582819 14 4.467525 1.715670 11.717660 14 12.006807 1.790138 11.822707 14 12.029900 8.455779 11.484344 14 8.067137 8.606533 11.417676 14 15.789602 8.519749 11.542656 14 10.095705 4.990509 11.243525 14 6.187294 4.963989 11.259789 14 13.928442 5.165459 11.786834 14 9.994943 2.934479 12.429497 14 2.521237 2.908728 12.319047 14 6.487863 2.979722 12.501732 14 11.853766 6.259231 12.375499 14 4.523050 6.234714 12.569577 14 8.092873 6.193684 11.701328 14 13.955425 9.524315 12.637791 14 6.197385 9.416207 12.552685 14 10.026521 9.445913 12.380763 14 9.515583 8.564620 14.641487 14 7.136794 8.571098 14.705405 14 8.106474 6.375755 13.933675 14 5.611395 5.990191 14.694434 14 10.800703 6.284851 14.619153 14 6.884365 3.941345 14.632055 14 9.519391 4.289987 14.592162 14 6.209765 7.346937 16.605052 14 8.304962 3.617325 16.662341 14 10.446473 7.522419 16.668772 14 6.932360 6.363699 21.457206 14 8.353445 6.077727 17.018329 14 8.157296 5.922764 19.520185 14 8.262126 7.679502 22.896213 14 9.439805 6.135459 21.412876 14 8.188631 4.031863 21.431700 14 8.292392 10.090513 22.544694 14 10.037942 4.521016 23.252458 14 6.531800 4.563518 23.395313 14 3.773295 1.071079 24.327345 14 8.349607 5.722929 24.472208 14 1.337597 0.880611 24.490668 14 11.103066 2.682115 24.445413 14 2.654684 3.294283 24.461688 14 5.581994 2.777625 24.595575 14 12.327543 4.792575 24.319608 14 4.374780 4.981081 24.249686 14 2.473947 2.855033 26.832987 14 6.372798 2.737150 26.869416 14 12.231411 5.925772 26.607604 14 4.596367 5.972218 26.458531 14 8.481475 6.060938 26.816457 14 14.162932 9.361898 26.887346 14 6.478154 9.487278 26.451116 14 10.254505 9.581845 26.472499 14 10.318805 2.814699 26.741424 14 6.448496 0.522725 27.446575 14 2.667752 0.613666 27.705763 14 10.336273 0.567222 27.481857 14 10.369051 7.299808 27.384336 14 6.399857 7.285305 27.222288 14 14.198745 7.063525 27.301185 14 8.348102 3.848120 27.614518 14 4.404610 3.946209 27.698766 14 12.074496 3.845007 27.750045 14 6.290194 0.412590 29.865461 14 2.599312 0.685500 30.079745 14 12.182155 4.056243 30.049807 14 10.317715 7.180889 29.808620 14 4.549479 4.039567 29.938662 14 8.326047 3.891936 30.000159 14 10.301525 0.584499 29.871563 14 14.198784 7.196157 29.692938 14 6.437383 7.272189 29.760690 14 14.188928 5.163172 30.764720 14 6.517848 5.087920 30.721615 14 10.220247 4.949744 30.799110 14 16.004746 8.311713 30.642613 14 4.514738 1.835206 30.780823 14 8.235206 1.586235 30.695674 14 12.125078 1.840023 30.724497 14 8.386506 8.293164 30.732496 14 12.305580 8.124150 30.696888 14 14.035567 5.092164 33.121580 14 6.381843 5.092164 33.121580 14 10.208710 5.092164 33.121580 14 15.948998 8.406323 33.121580 14 8.295274 8.406323 33.121580 14 12.122140 8.406323 33.121580 14 12.122136 1.778004 33.121580 14 4.468412 1.778004 33.121580 14 8.295274 1.778004 33.121580 14 6.381844 9.511044 33.902730 14 12.122140 6.196884 33.902730 14 6.381844 2.882725 33.902730 14 14.035570 9.511044 33.902730 14 10.208710 9.511044 33.902730 14 4.468412 6.196884 33.902730 14 2.554982 2.882725 33.902730 14 8.295275 6.196884 33.902730 14 10.208710 2.882725 33.902730 14 6.381844 9.511044 36.246200 14 4.468413 6.196884 36.246200 14 10.208710 2.882725 36.246200 14 2.554982 2.882725 36.246200 14 12.122140 6.196884 36.246200 14 6.381844 2.882725 36.246200 14 8.295280 6.196884 36.246200 14 14.035570 9.511044 36.246200 14 10.208710 9.511044 36.246200 14 12.122137 3.987445 37.027350 14 6.381844 7.301604 37.027350 14 8.295280 3.987445 37.027350 14 14.035568 7.301604 37.027350 14 4.468413 3.987445 37.027350 14 10.208710 7.301604 37.027350 14 2.554982 0.673285 37.027350 14 6.381844 0.673285 37.027350 14 10.208706 0.673285 37.027350 1 14.022869 5.030504 0.515731 1 6.344283 5.066966 0.515367 1 10.075566 5.113460 0.440235 1 15.865096 8.332724 0.557682 1 8.336136 8.235907 0.486549 1 12.126638 8.444578 0.468627 1 12.101887 1.829453 0.385878 1 4.511771 1.993291 0.539380 1 8.055560 1.794641 0.520863 1 12.053688 3.983300 38.539513 1 8.274689 4.035300 38.538240 1 14.053668 7.285712 38.520664 1 6.393117 7.049064 38.608845 1 4.310289 3.908662 38.534760 1 10.121219 7.616132 38.569657 1 2.862039 0.835844 38.600693 1 6.286515 0.769702 38.497274 1 10.410931 0.635127 38.570133 _______________________________________________________________________________ 49. Fig. S5, d= 28.4, pulling Si apart E= -951.5783 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 55.000000 Kpoints: 2 2 1 basis: NGX= 40 NGY= 40 NGZ= 192 NGXF= 56 NGYF= 56 NGZF= 270 14 8.295277 1.778004 2.000000 14 4.468415 1.778004 2.000000 14 12.122139 1.778004 2.000000 14 12.122140 8.406323 2.000000 14 8.295277 8.406323 2.000000 14 15.949001 8.406323 2.000000 14 10.208710 5.092164 2.000000 14 6.381846 5.092164 2.000000 14 14.035570 5.092164 2.000000 14 10.208710 9.511043 2.781150 14 6.381846 9.511043 2.781150 14 14.035570 9.511043 2.781150 14 8.295277 6.196884 2.781150 14 4.468415 6.196884 2.781150 14 12.122140 6.196884 2.781150 14 6.381846 2.882724 2.781150 14 2.554984 2.882724 2.781150 14 10.208710 2.882724 2.781150 14 10.208710 9.511043 5.124620 14 6.381846 9.511043 5.124620 14 14.035570 9.511043 5.124620 14 8.295277 6.196884 5.124620 14 4.468415 6.196884 5.124620 14 12.122140 6.196884 5.124620 14 6.381846 2.882724 5.124620 14 2.554984 2.882724 5.124620 14 10.208710 2.882724 5.124620 14 12.122140 3.987444 5.905775 14 4.468412 3.987444 5.905775 14 8.295274 3.987444 5.905775 14 14.035570 7.301603 5.905775 14 6.381843 7.301603 5.905775 14 10.208710 7.301603 5.905775 14 10.208707 0.673284 5.905775 14 2.554981 0.673284 5.905775 14 6.381847 0.673284 5.905775 14 6.427708 0.723762 8.436791 14 2.485759 0.724435 8.401354 14 10.157027 0.600539 8.434120 14 10.203840 7.400789 8.299035 14 6.374830 7.229906 8.276802 14 14.016978 7.231335 8.334820 14 8.324876 4.066087 8.200625 14 4.362568 3.993893 8.371156 14 12.038468 3.770611 8.251207 14 8.311926 1.862192 9.127419 14 4.435116 1.785890 9.181635 14 11.975521 1.709159 9.404703 14 12.137594 8.368755 9.118178 14 8.275445 8.393556 9.058583 14 15.877520 8.381429 9.178270 14 10.278160 5.154379 8.979367 14 6.366187 5.085398 9.017565 14 13.843592 4.978573 9.314084 14 8.213940 1.863622 11.522191 14 4.441206 1.682615 11.607534 14 12.015575 1.660357 11.970140 14 11.994403 8.266081 11.606144 14 8.232852 8.355104 11.330086 14 15.963326 8.149292 11.611947 14 10.147095 4.959294 11.256269 14 6.256524 4.988210 11.345880 14 13.901310 4.933537 11.713728 14 10.055667 2.955465 12.487720 14 2.563608 2.732223 12.655854 14 6.327731 2.898362 12.470385 14 11.869973 6.028074 12.428551 14 4.365819 6.041749 12.457973 14 8.234623 6.120481 11.673659 14 14.139688 9.465867 11.914775 14 6.366082 9.302548 12.496419 14 10.164865 9.305833 12.379290 14 9.462596 8.240456 14.456134 14 7.008328 8.307612 14.619296 14 8.131873 6.138669 13.933821 14 5.654312 6.120508 14.445680 14 10.596938 6.092129 14.544249 14 6.790635 4.001075 14.523772 14 9.411918 3.985006 14.516225 14 6.215465 7.218038 16.638645 14 8.077851 3.470465 16.571099 14 10.345921 7.358035 16.645382 14 6.989053 6.070405 21.548769 14 8.226517 5.840088 16.499559 14 8.163101 5.206924 19.760592 14 8.312700 7.305402 23.129444 14 9.491958 5.897820 21.531471 14 8.219072 3.833285 21.759033 14 2.337125 -0.212957 23.244545 14 9.982422 4.296853 23.645736 14 6.611145 4.585691 23.686620 14 3.629573 0.975797 24.767151 14 8.501559 5.631654 24.924238 14 0.922490 0.487639 24.993410 14 10.893615 2.373081 24.881759 14 2.692305 3.364613 24.883315 14 5.494931 2.927760 25.003325 14 12.095528 4.669714 24.735108 14 4.406311 5.200206 24.676697 14 2.567535 2.887732 27.246980 14 6.331097 2.779307 27.248818 14 11.959189 5.864952 26.932606 14 4.405519 6.044356 26.924488 14 8.265444 6.052743 27.189590 14 14.112585 9.266415 27.231397 14 6.437142 9.594487 27.197462 14 10.069580 9.547859 26.913876 14 10.210785 2.755727 27.077269 14 6.333304 0.504336 27.893631 14 2.581358 0.571882 28.021790 14 10.145293 0.589918 28.020159 14 10.257564 7.225620 27.781509 14 6.243046 7.270649 27.754062 14 13.932114 7.026994 27.855018 14 8.250674 3.872121 27.946515 14 4.440908 3.968462 28.053735 14 12.005061 3.853709 27.984969 14 6.308971 0.588118 30.233342 14 2.468091 0.590447 30.431567 14 12.037732 3.942449 30.359670 14 10.135491 7.336745 30.192474 14 4.401044 4.008279 30.386027 14 8.265243 4.118912 30.358877 14 10.215551 0.713403 30.367604 14 13.958918 7.293636 30.280650 14 6.345503 7.179714 30.182031 14 13.940793 5.054605 31.106328 14 6.272856 5.108615 31.070001 14 10.216061 5.162137 31.136814 14 15.865393 8.436167 31.072431 14 4.434446 1.670761 31.061256 14 8.289983 1.771573 31.107205 14 12.112426 1.693817 31.272082 14 8.216883 8.316505 31.095089 14 12.077317 8.398853 31.123668 14 14.035567 5.092164 33.521580 14 6.381843 5.092164 33.521580 14 10.208710 5.092164 33.521580 14 15.948998 8.406323 33.521580 14 8.295274 8.406323 33.521580 14 12.122140 8.406323 33.521580 14 12.122136 1.778004 33.521580 14 4.468412 1.778004 33.521580 14 8.295274 1.778004 33.521580 14 6.381844 9.511044 34.302730 14 12.122140 6.196884 34.302730 14 6.381844 2.882725 34.302730 14 14.035570 9.511044 34.302730 14 10.208710 9.511044 34.302730 14 4.468412 6.196884 34.302730 14 2.554982 2.882725 34.302730 14 8.295275 6.196884 34.302730 14 10.208710 2.882725 34.302730 14 6.381844 9.511044 36.646200 14 4.468413 6.196884 36.646200 14 10.208710 2.882725 36.646200 14 2.554982 2.882725 36.646200 14 12.122140 6.196884 36.646200 14 6.381844 2.882725 36.646200 14 8.295280 6.196884 36.646200 14 14.035570 9.511044 36.646200 14 10.208710 9.511044 36.646200 14 12.122137 3.987445 37.427350 14 6.381844 7.301604 37.427350 14 8.295280 3.987445 37.427350 14 14.035568 7.301604 37.427350 14 4.468413 3.987445 37.427350 14 10.208710 7.301604 37.427350 14 2.554982 0.673285 37.427350 14 6.381844 0.673285 37.427350 14 10.208706 0.673285 37.427350 1 13.893570 5.093512 0.542954 1 6.424427 4.960774 0.427190 1 10.354403 5.357154 0.497604 1 15.875881 8.256318 0.488500 1 8.410689 8.342600 0.414678 1 11.930820 8.758057 0.567405 1 11.970899 1.822419 0.473817 1 4.747363 1.703271 0.479935 1 8.535179 1.821331 0.524057 1 12.110072 4.022219 38.939798 1 8.190356 4.246897 38.939560 1 14.108989 7.073980 38.875657 1 5.889978 7.250795 38.958529 1 4.462705 3.901974 38.948482 1 10.104072 7.522436 38.878726 1 2.408763 0.925868 38.908640 1 6.301994 0.830541 38.951210 1 10.427459 0.570285 38.963704 _______________________________________________________________________________ 50. Fig. S5, d= 31.2, pulling Si apart E= -952.2183 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 55.000000 Kpoints: 2 2 1 basis: NGX= 40 NGY= 40 NGZ= 192 NGXF= 56 NGYF= 56 NGZF= 270 14 8.295277 1.778004 2.000000 14 4.468415 1.778004 2.000000 14 12.122139 1.778004 2.000000 14 12.122140 8.406323 2.000000 14 8.295277 8.406323 2.000000 14 15.949001 8.406323 2.000000 14 10.208710 5.092164 2.000000 14 6.381846 5.092164 2.000000 14 14.035570 5.092164 2.000000 14 10.208710 9.511043 2.781150 14 6.381846 9.511043 2.781150 14 14.035570 9.511043 2.781150 14 8.295277 6.196884 2.781150 14 4.468415 6.196884 2.781150 14 12.122140 6.196884 2.781150 14 6.381846 2.882724 2.781150 14 2.554984 2.882724 2.781150 14 10.208710 2.882724 2.781150 14 10.208710 9.511043 5.124620 14 6.381846 9.511043 5.124620 14 14.035570 9.511043 5.124620 14 8.295277 6.196884 5.124620 14 4.468415 6.196884 5.124620 14 12.122140 6.196884 5.124620 14 6.381846 2.882724 5.124620 14 2.554984 2.882724 5.124620 14 10.208710 2.882724 5.124620 14 12.122140 3.987444 5.905775 14 4.468412 3.987444 5.905775 14 8.295274 3.987444 5.905775 14 14.035570 7.301603 5.905775 14 6.381843 7.301603 5.905775 14 10.208710 7.301603 5.905775 14 10.208707 0.673284 5.905775 14 2.554981 0.673284 5.905775 14 6.381847 0.673284 5.905775 14 6.404892 0.812635 8.332238 14 2.603809 0.636509 8.315327 14 10.224262 0.760809 8.314920 14 10.397708 7.287610 8.272308 14 6.483266 7.281514 8.238879 14 14.103345 7.251890 8.397610 14 8.281686 3.939598 8.209986 14 4.430206 3.915022 8.368493 14 12.183486 3.853527 8.363817 14 8.324806 1.762383 9.127118 14 4.486466 1.685131 9.260914 14 12.139792 1.730093 9.318583 14 12.326990 8.490053 9.167002 14 8.457278 8.347331 8.995869 14 16.048800 8.423622 9.012374 14 10.316146 5.029733 8.920563 14 6.315921 5.062415 8.962422 14 14.031563 5.073075 9.284270 14 8.163279 1.715470 11.550917 14 4.336191 1.558687 11.682652 14 12.156464 1.710056 11.856382 14 11.983927 8.124760 11.586049 14 8.325005 8.456264 11.290530 14 16.032561 8.385389 11.372202 14 10.228080 4.877495 11.218879 14 6.360172 5.010110 11.322907 14 14.053083 4.980935 11.698732 14 10.118068 2.786001 12.301900 14 2.561829 2.811142 12.492358 14 6.278580 2.792170 12.388303 14 11.935496 5.946263 12.481969 14 4.572095 6.166211 12.297736 14 8.346902 6.220471 11.653532 14 13.987401 9.308901 11.862554 14 6.487590 9.373659 12.430967 14 10.148905 9.229091 12.530601 14 9.417478 8.245885 14.627196 14 6.992013 8.229293 14.524988 14 8.266265 6.030102 13.888860 14 5.698217 5.946504 14.434632 14 10.744042 5.865344 14.629382 14 6.964506 3.781320 14.456688 14 9.432883 3.859833 14.392242 14 5.994868 7.204014 16.419829 14 8.098196 3.421479 16.545078 14 10.360274 7.240315 16.583638 14 6.948108 6.375877 24.625037 14 8.120740 5.960330 16.389854 14 8.114835 5.338325 22.778673 14 8.463119 7.548075 26.098227 14 9.536085 6.170472 24.504612 14 8.123486 3.975199 24.860303 14 8.265128 10.090012 25.889533 14 10.135503 4.506293 26.395955 14 6.621053 4.658934 26.586052 14 4.104472 0.949056 27.543739 14 8.419269 5.741609 27.718299 14 0.844904 0.655466 27.626965 14 10.846253 2.531651 27.817918 14 2.769385 3.233320 27.530994 14 5.739200 2.741193 27.800241 14 12.181370 4.518866 27.655391 14 4.523647 4.903391 27.625196 14 2.521826 2.825179 29.952033 14 6.105331 2.770009 30.181289 14 12.077829 5.778270 29.909506 14 4.565965 5.965204 29.881113 14 8.383750 6.137009 30.071048 14 14.020351 9.483180 29.783370 14 6.366631 9.604987 29.809357 14 10.225576 9.562424 29.724082 14 10.068851 2.839243 30.175960 14 6.327381 0.443163 30.843125 14 2.590642 0.655253 30.644379 14 10.055925 0.586028 30.907824 14 10.360221 7.219596 30.618440 14 6.424236 7.334516 30.412417 14 14.063676 7.152497 30.475206 14 8.137679 3.945723 30.756652 14 4.316330 3.908414 30.982281 14 12.056452 3.731245 30.958416 14 6.386912 0.582180 33.305937 14 2.506823 0.623434 33.111921 14 12.174734 4.000562 33.308921 14 10.297844 7.337009 33.082355 14 4.460194 3.848554 33.338082 14 8.218251 3.981364 33.181320 14 10.232544 0.649061 33.230656 14 14.108922 7.256872 32.982956 14 6.492257 7.368156 32.852835 14 14.083513 5.166982 34.060421 14 6.296049 5.208303 33.890489 14 10.168548 5.087371 33.875709 14 16.007720 8.360480 33.903742 14 4.458931 1.626583 33.946766 14 8.279048 1.783002 33.930429 14 12.139048 1.739561 33.994511 14 8.329112 8.359821 33.833353 14 12.209425 8.278991 33.979960 14 14.035567 5.092164 36.321580 14 6.381843 5.092164 36.321580 14 10.208710 5.092164 36.321580 14 15.948998 8.406323 36.321580 14 8.295274 8.406323 36.321580 14 12.122140 8.406323 36.321580 14 12.122136 1.778004 36.321580 14 4.468412 1.778004 36.321580 14 8.295274 1.778004 36.321580 14 6.381844 9.511044 37.102730 14 12.122140 6.196884 37.102730 14 6.381844 2.882725 37.102730 14 14.035570 9.511044 37.102730 14 10.208710 9.511044 37.102730 14 4.468412 6.196884 37.102730 14 2.554982 2.882725 37.102730 14 8.295275 6.196884 37.102730 14 10.208710 2.882725 37.102730 14 6.381844 9.511044 39.446200 14 4.468413 6.196884 39.446200 14 10.208710 2.882725 39.446200 14 2.554982 2.882725 39.446200 14 12.122140 6.196884 39.446200 14 6.381844 2.882725 39.446200 14 8.295280 6.196884 39.446200 14 14.035570 9.511044 39.446200 14 10.208710 9.511044 39.446200 14 12.122137 3.987445 40.227350 14 6.381844 7.301604 40.227350 14 8.295280 3.987445 40.227350 14 14.035568 7.301604 40.227350 14 4.468413 3.987445 40.227350 14 10.208710 7.301604 40.227350 14 2.554982 0.673285 40.227350 14 6.381844 0.673285 40.227350 14 10.208706 0.673285 40.227350 1 14.120801 5.247786 0.544130 1 6.436280 4.987850 0.518161 1 10.266152 5.054560 0.545205 1 15.754273 8.311933 0.472579 1 8.454026 8.541569 0.469585 1 12.062219 8.437359 0.514558 1 12.181615 1.656622 0.499790 1 4.464758 1.745627 0.344169 1 8.253276 1.869192 0.569706 1 12.027342 4.094491 41.751828 1 8.068041 3.944999 41.789007 1 14.023446 7.410443 41.710432 1 6.454201 7.335025 41.833782 1 4.521813 3.962849 41.803218 1 10.066762 7.330744 41.747798 1 2.438452 0.618154 41.751651 1 6.339972 0.398502 41.755937 1 10.241627 0.867930 41.813462 _______________________________________________________________________________ 51. Fig. S7, d= 37.2, simulation with water in gap E=-1455.1112 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 60.000000 Kpoints: 1 1 1 basis: NGX= 50 NGY= 50 NGZ= 256 NGXF= 70 NGYF= 70 NGZF= 378 14 8.295277 1.778004 2.000000 14 4.468415 1.778004 2.000000 14 12.122139 1.778004 2.000000 14 12.122140 8.406323 2.000000 14 8.295277 8.406323 2.000000 14 15.949001 8.406323 2.000000 14 10.208710 5.092164 2.000000 14 6.381846 5.092164 2.000000 14 14.035570 5.092164 2.000000 14 10.208710 9.511043 2.781150 14 6.381846 9.511043 2.781150 14 14.035570 9.511043 2.781150 14 8.295277 6.196884 2.781150 14 4.468415 6.196884 2.781150 14 12.122140 6.196884 2.781150 14 6.381846 2.882724 2.781150 14 2.554984 2.882724 2.781150 14 10.208710 2.882724 2.781150 14 10.208710 9.511043 5.124620 14 6.381846 9.511043 5.124620 14 14.035570 9.511043 5.124620 14 8.295277 6.196884 5.124620 14 4.468415 6.196884 5.124620 14 12.122140 6.196884 5.124620 14 6.381846 2.882724 5.124620 14 2.554984 2.882724 5.124620 14 10.208710 2.882724 5.124620 14 12.122140 3.987444 5.905775 14 4.468412 3.987444 5.905775 14 8.295274 3.987444 5.905775 14 14.035570 7.301603 5.905775 14 6.381843 7.301603 5.905775 14 10.208710 7.301603 5.905775 14 10.208707 0.673284 5.905775 14 2.554981 0.673284 5.905775 14 6.381847 0.673284 5.905775 14 6.434093 0.599172 8.284638 14 2.601983 0.810904 8.274300 14 10.267298 0.617134 8.243807 14 10.227203 7.348960 8.223699 14 6.447251 7.385385 8.200645 14 14.032155 7.317039 8.278232 14 8.297182 3.888729 8.188355 14 4.599529 4.077780 8.231781 14 12.086263 4.072857 8.203287 14 8.326419 1.739931 9.027022 14 4.539963 1.924699 9.054593 14 12.089468 1.866738 9.036334 14 12.096702 8.365204 9.139388 14 8.345978 8.530305 9.051931 14 16.013334 8.375057 9.146808 14 10.184995 5.116648 8.978756 14 6.488900 5.175249 8.978177 14 14.058413 5.083356 8.983952 14 8.272380 1.912832 11.334416 14 4.603725 2.017985 11.382580 14 12.191890 1.861702 11.648476 14 12.164773 8.618464 11.473124 14 8.385197 8.570552 11.334756 14 15.956896 8.530076 11.505847 14 10.296252 5.158832 11.254705 14 6.337000 5.293347 11.214030 14 13.998065 5.286177 11.416352 14 10.143236 3.013601 12.174693 14 2.616993 3.067638 12.209490 14 6.476117 3.207423 12.141756 14 12.066052 6.406483 12.205188 14 4.464722 6.341851 12.235201 14 8.365020 6.251555 11.910898 14 14.085818 9.739628 12.251987 14 6.488047 9.391917 12.274131 14 10.166677 9.728515 12.304252 14 9.484055 8.707815 14.338024 14 7.150622 8.417076 14.354277 14 7.567455 6.055531 14.057391 14 4.866720 6.004564 14.686194 14 10.999330 6.251691 14.337987 14 6.076694 4.028912 14.459267 14 9.727547 4.187818 14.149387 14 6.072310 7.677234 16.304995 14 8.051621 4.527244 15.763853 14 10.583460 7.710093 16.103814 14 7.348084 5.546537 31.459061 14 8.328582 6.815823 16.802163 14 8.374586 4.098426 29.879900 14 8.713213 7.242039 32.608601 14 9.838484 5.416541 31.261952 14 8.312457 3.336175 32.165164 14 2.718546 1.515153 33.183147 14 10.170442 4.646052 33.555801 14 6.611006 4.712627 33.624560 14 4.353622 0.967453 34.737824 14 8.435278 5.805953 34.607908 14 0.836471 1.005067 34.600126 14 10.892097 2.756257 34.895920 14 2.778025 3.489776 34.691891 14 5.879218 2.683865 34.773507 14 12.310221 5.063145 34.587421 14 4.448855 5.219592 34.520797 14 2.791191 3.020851 36.977255 14 6.564461 2.801318 36.986526 14 12.130116 6.122951 36.809990 14 4.721648 6.109836 36.749685 14 8.424509 6.106519 36.820246 14 14.309498 9.387350 36.910677 14 6.607014 9.819660 36.714397 14 10.196122 9.651521 36.687970 14 10.296748 2.852371 37.159055 14 6.484283 0.500461 37.538159 14 2.710770 0.839553 37.754696 14 10.322273 0.609611 37.791792 14 10.291418 7.332166 37.510162 14 6.617790 7.442810 37.404791 14 14.203875 7.061058 37.448039 14 8.378141 3.963051 37.735095 14 4.746077 3.970093 37.726790 14 12.249763 3.950737 37.848391 14 6.482182 0.579372 39.907568 14 2.638489 0.691762 40.062218 14 12.162393 3.946610 40.159991 14 10.296810 7.302163 39.861110 14 4.597062 3.997202 40.048654 14 8.355805 3.908329 40.043201 14 10.253974 0.570832 40.072718 14 14.155271 7.204858 39.875875 14 6.570674 7.312424 39.829739 14 14.113710 4.972114 40.767174 14 6.509882 5.113585 40.739257 14 10.251090 5.115471 40.772050 14 16.033360 8.274768 40.728337 14 4.617276 1.772983 40.771721 14 8.307988 1.701092 40.786496 14 12.135803 1.740753 40.807591 14 8.406728 8.446691 40.762429 14 12.230833 8.308024 40.714928 14 14.035567 5.092164 43.105775 14 6.381843 5.092164 43.105775 14 10.208710 5.092164 43.105775 14 15.948998 8.406323 43.105775 14 8.295274 8.406323 43.105775 14 12.122140 8.406323 43.105775 14 12.122136 1.778004 43.105775 14 4.468412 1.778004 43.105775 14 8.295274 1.778004 43.105775 14 6.381844 9.511044 43.886925 14 12.122140 6.196884 43.886925 14 6.381844 2.882725 43.886925 14 14.035570 9.511044 43.886925 14 10.208710 9.511044 43.886925 14 4.468412 6.196884 43.886925 14 2.554982 2.882725 43.886925 14 8.295275 6.196884 43.886925 14 10.208710 2.882725 43.886925 14 6.381844 9.511044 46.230395 14 4.468413 6.196884 46.230395 14 10.208710 2.882725 46.230395 14 2.554982 2.882725 46.230395 14 12.122140 6.196884 46.230395 14 6.381844 2.882725 46.230395 14 8.295280 6.196884 46.230395 14 14.035570 9.511044 46.230395 14 10.208710 9.511044 46.230395 14 12.122137 3.987445 47.011545 14 6.381844 7.301604 47.011545 14 8.295280 3.987445 47.011545 14 14.035568 7.301604 47.011545 14 4.468413 3.987445 47.011545 14 10.208710 7.301604 47.011545 14 2.554982 0.673285 47.011545 14 6.381844 0.673285 47.011545 14 10.208706 0.673285 47.011545 8 8.589842 6.425674 18.418952 8 11.254148 2.103903 26.158482 8 7.523822 10.952874 22.499890 8 4.352711 7.749962 24.275048 8 13.719640 10.334993 27.509485 8 5.595303 5.342781 23.141949 8 13.779046 12.927229 26.292392 8 8.050225 6.594238 22.675116 8 18.086946 7.732098 20.210272 8 11.087549 6.643496 22.575837 8 15.710029 7.375794 19.733547 8 11.557379 2.941460 15.408155 8 13.872942 7.789983 27.132990 8 11.207920 6.207118 19.425887 8 13.011477 10.232990 33.581355 8 5.231859 3.275919 25.174956 8 5.028325 4.326105 20.524693 8 15.592151 5.249366 18.282592 8 4.892795 4.627688 27.461490 8 14.715090 10.115329 35.386425 8 1.358641 0.246242 20.023537 8 14.775794 9.086487 17.693192 8 3.330149 5.833947 15.284818 8 6.329898 8.604401 29.138223 8 11.242432 0.434296 24.310687 8 2.095240 3.167120 24.887499 8 -0.790026 1.436785 28.516482 8 4.311257 -0.696202 19.636345 8 5.081476 7.127530 27.145521 8 12.620510 6.109334 25.264562 8 12.596032 2.835920 30.033946 8 1.811270 5.203678 28.234330 1 14.031958 5.113141 0.488572 1 6.384489 5.095748 0.488248 1 10.208807 5.097927 0.488555 1 15.950088 8.411156 0.488094 1 8.297932 8.407095 0.487848 1 12.118112 8.410951 0.487909 1 12.115986 1.765123 0.487964 1 4.470081 1.772362 0.489403 1 8.301155 1.779913 0.488151 1 12.125727 3.984014 48.522781 1 8.301493 3.987729 48.522911 1 14.046266 7.313330 48.521895 1 6.388173 7.308176 48.521550 1 4.474522 3.976641 48.521589 1 10.215070 7.309445 48.521628 1 2.556733 0.676224 48.521869 1 6.385160 0.674533 48.521632 1 10.213128 0.678277 48.522050 1 7.244227 7.271576 19.598103 1 9.484622 6.318830 18.801202 1 10.392070 2.586342 26.081162 1 11.201616 1.838638 27.164411 1 6.997187 10.614444 23.263125 1 1.637385 1.979358 22.430081 1 4.971368 8.491138 24.469587 1 15.003216 8.004198 24.725091 1 13.717537 11.135026 26.920849 1 14.289849 10.690495 28.214069 1 6.523683 5.697295 23.009366 1 4.950767 5.959168 23.527751 1 13.612504 13.359004 27.167826 1 7.222049 3.186583 25.781198 1 9.012455 6.352893 22.690461 1 7.892926 7.397933 22.143821 1 5.400723 7.657703 19.863435 1 18.390092 8.750818 20.056236 1 11.552511 6.297149 21.790286 1 11.682459 6.660325 23.353383 1 15.614505 6.655293 18.996362 1 9.442293 -1.803038 19.366975 1 0.939959 2.985440 14.982902 1 11.300412 2.035282 15.642280 1 13.922074 8.776015 27.160867 1 13.341953 7.425715 26.401935 1 11.920272 5.800129 18.844238 1 11.455843 7.141937 19.222147 1 13.052419 10.983866 32.840808 1 6.307259 0.234400 34.023512 1 5.533374 3.850624 24.441186 1 5.090211 3.959959 25.880545 1 6.000302 4.351604 20.661457 1 4.784404 4.600827 21.421974 1 16.066587 4.717209 18.983364 1 16.010559 5.198149 17.380684 1 5.423727 4.562912 28.277520 1 5.028709 5.612844 27.241021 1 15.672242 10.367544 35.226646 1 7.997781 0.429682 34.427416 1 0.579306 0.438735 19.502358 1 1.382794 0.637339 21.009454 1 14.439261 8.739749 16.847042 1 8.427043 -0.092763 17.764679 1 3.028019 3.118932 13.684749 1 2.585632 6.135577 14.744764 1 6.293827 8.370944 30.081670 1 6.140694 7.861102 28.545480 1 -0.669152 0.682744 23.468608 1 11.057555 1.168031 25.018021 1 3.012635 2.899353 25.116855 1 1.471081 2.700904 25.498465 1 -0.557520 0.486506 28.663033 1 -0.199729 1.951166 29.147547 1 10.225921 9.032760 18.701222 1 3.428731 -0.241189 19.623742 1 5.204649 7.185946 26.160376 1 4.118934 7.399444 27.234411 1 1.521788 5.243865 24.965118 1 12.341108 5.796689 26.133692 1 13.211739 3.288495 29.395077 1 13.070826 2.518950 30.825689 1 1.970798 6.178584 28.098972 1 14.247772 4.972329 28.115333 _______________________________________________________________________________ 52. Fig. S8a, TCB reacting with broken Si bottom tip E= -561.3232 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 35.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 180 NGXF= 112 NGYF= 112 NGZF= 360 17 12.974412 3.162447 19.065951 17 7.612051 2.728287 18.991908 17 9.705169 7.011830 19.347999 14 8.295277 1.778004 2.000000 14 4.468415 1.778004 2.000000 14 12.122140 1.778004 2.000000 14 12.122140 8.406323 2.000000 14 8.295277 8.406323 2.000000 14 15.949000 8.406323 2.000000 14 10.208710 5.092164 2.000000 14 6.381846 5.092164 2.000000 14 14.035570 5.092164 2.000000 14 10.208710 9.511043 2.781150 14 6.381846 9.511043 2.781150 14 14.035570 9.511043 2.781150 14 8.295277 6.196884 2.781150 14 4.468415 6.196884 2.781150 14 12.122140 6.196884 2.781150 14 6.381846 2.882724 2.781150 14 2.554984 2.882724 2.781150 14 10.208710 2.882724 2.781150 14 10.208710 9.511043 5.124620 14 6.381846 9.511043 5.124620 14 14.035570 9.511043 5.124620 14 8.295277 6.196884 5.124620 14 4.468415 6.196884 5.124620 14 12.122140 6.196884 5.124620 14 6.381846 2.882724 5.124620 14 2.554984 2.882724 5.124620 14 10.208710 2.882724 5.124620 14 12.122140 3.987444 5.905775 14 4.468412 3.987444 5.905775 14 8.295274 3.987444 5.905775 14 14.035570 7.301603 5.905775 14 6.381843 7.301603 5.905775 14 10.208710 7.301603 5.905775 14 10.208710 0.673284 5.905775 14 2.554981 0.673284 5.905775 14 6.381847 0.673284 5.905775 14 6.389385 0.711263 8.283478 14 2.539694 0.770292 8.250772 14 10.174807 0.728861 8.272753 14 10.238321 7.344071 8.224330 14 6.304799 7.332724 8.219122 14 14.020830 7.331571 8.260269 14 8.288453 3.994662 8.237589 14 4.418485 3.975151 8.277102 14 12.172915 3.999370 8.247703 14 8.278470 1.834681 9.142151 14 4.472114 1.778811 9.156169 14 12.085023 1.815318 9.105248 14 12.126599 8.449832 9.069695 14 8.266140 8.454466 8.775010 14 15.905032 8.465682 9.053835 14 10.239413 5.107766 8.878327 14 6.350156 5.105614 8.924659 14 14.029628 5.145291 9.124137 14 8.257930 1.818036 11.530424 14 4.446645 1.849824 11.596198 14 12.040730 1.895120 11.505037 14 12.211266 8.532697 11.426643 14 8.216521 8.609403 11.044210 14 15.774726 8.564163 11.389937 14 10.310707 5.158511 11.164909 14 6.266059 5.179613 11.232846 14 14.017586 5.185651 11.533771 14 10.122898 3.076802 12.235514 14 2.502372 2.963864 12.169467 14 6.386109 3.051615 12.280415 14 12.060321 6.332529 12.207699 14 4.477336 6.365406 12.182131 14 8.312102 6.315032 11.536293 14 13.998483 9.616733 12.553271 14 6.310461 9.556235 12.042476 14 10.150358 9.457469 12.057122 14 9.049841 7.777986 13.632383 14 6.753995 8.351447 14.000377 14 8.423376 5.429230 13.675743 14 5.476584 6.247855 14.302536 14 10.978843 6.266971 14.345206 14 6.580133 4.150475 14.413850 14 10.269788 4.055743 14.437238 14 5.910901 7.744846 16.120744 14 8.480425 4.504565 15.950888 14 10.349698 7.293822 16.557893 14 8.125870 6.903308 15.735723 6 10.275836 3.133533 19.058460 6 11.450470 3.907567 18.731758 6 9.067152 3.591546 18.658042 6 8.911960 4.826381 17.865467 6 10.103548 5.794116 17.908927 6 11.395143 5.157595 18.206054 1 14.016550 5.098045 0.503921 1 6.334937 5.052500 0.515768 1 10.030030 5.067488 0.512917 1 15.952780 8.414413 0.457740 1 8.203439 8.374926 0.527821 1 12.089580 8.477977 0.521452 1 11.999620 1.638977 0.523034 1 4.515015 1.790251 0.468203 1 8.158955 1.783783 0.484684 1 10.374694 2.203614 19.612063 1 8.002580 5.357948 18.169155 1 12.311026 5.731583 18.046076 _______________________________________________________________________________ 53. Fig. S8b, TCB reacting with broken Si bottom tip E= -589.4165 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 35.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 180 NGXF= 112 NGYF= 112 NGZF= 360 17 11.471082 9.619034 8.535763 17 15.822807 9.269219 11.655478 17 9.940688 2.336785 8.148549 14 7.123849 5.528627 10.994602 14 8.420365 4.371274 9.465991 14 8.386706 7.387975 11.766554 14 9.669779 5.544961 10.970135 14 8.487443 2.401611 12.610476 14 2.617398 1.524249 12.211589 14 10.574435 4.706712 12.952311 14 6.140199 4.672919 12.928293 14 4.372920 0.982080 13.685796 14 8.358139 5.611926 13.468717 14 0.886948 0.968359 13.701046 14 10.548691 2.504296 13.741951 14 2.620819 3.365229 13.790676 14 6.268248 2.433180 13.572855 14 12.762509 5.481190 13.562697 14 3.971583 5.498292 13.570923 14 2.593225 2.938454 16.066534 14 6.424196 2.884469 15.898225 14 12.249457 6.184475 15.791104 14 4.408678 6.198500 15.807061 14 8.321600 6.228001 15.749045 14 14.056542 9.617257 15.625639 14 6.394367 9.686563 15.769972 14 10.266397 9.693489 15.752047 14 10.262544 2.910709 16.011383 14 6.478244 0.683342 16.676964 14 2.592175 0.704113 16.707858 14 10.166357 0.674390 16.675140 14 10.275974 7.375529 16.387315 14 6.375735 7.377433 16.405337 14 14.059794 7.444947 16.585407 14 8.318797 4.049652 16.630046 14 4.534246 4.032201 16.723840 14 12.158472 4.048367 16.769626 14 6.398090 0.687883 19.004602 14 2.570523 0.685628 19.033828 14 12.127544 4.027631 19.078161 14 10.232883 7.349871 18.829596 14 4.511909 4.022848 19.046823 14 8.308165 4.021704 18.982840 14 10.218214 0.679946 19.004448 14 14.048010 7.345555 18.943089 14 6.387250 7.352798 18.840300 14 14.058940 5.139890 19.766589 14 6.412866 5.162393 19.750968 14 10.206944 5.161110 19.750511 14 15.966424 8.414282 19.752794 14 4.489833 1.799684 19.775007 14 8.308260 1.804097 19.765435 14 12.126221 1.796181 19.776105 14 8.311184 8.401386 19.725663 14 12.125868 8.417748 19.749927 14 14.035570 5.092164 22.105780 14 6.381843 5.092164 22.105780 14 10.208710 5.092164 22.105780 14 15.949000 8.406323 22.105780 14 8.295274 8.406323 22.105780 14 12.122140 8.406323 22.105780 14 12.122140 1.778004 22.105780 14 4.468412 1.778004 22.105780 14 8.295274 1.778004 22.105780 14 6.381844 9.511044 22.886920 14 12.122140 6.196884 22.886920 14 6.381844 2.882725 22.886920 14 14.035570 9.511044 22.886920 14 10.208710 9.511044 22.886920 14 4.468412 6.196884 22.886920 14 2.554982 2.882725 22.886920 14 8.295275 6.196884 22.886920 14 10.208710 2.882725 22.886920 14 6.381844 9.511044 25.230400 14 4.468413 6.196884 25.230400 14 10.208710 2.882725 25.230400 14 2.554982 2.882725 25.230400 14 12.122140 6.196884 25.230400 14 6.381844 2.882725 25.230400 14 8.295280 6.196884 25.230400 14 14.035570 9.511044 25.230400 14 10.208710 9.511044 25.230400 14 12.122140 3.987445 26.011540 14 6.381844 7.301604 26.011540 14 8.295280 3.987445 26.011540 14 14.035570 7.301604 26.011540 14 4.468413 3.987445 26.011540 14 10.208710 7.301604 26.011540 14 2.554982 0.673285 26.011540 14 6.381844 0.673285 26.011540 14 10.208710 0.673285 26.011540 6 13.705276 9.609100 10.057628 6 7.083834 0.474196 9.249911 6 8.953203 0.281496 10.752494 6 9.089992 1.756630 10.789331 6 8.493634 2.444718 9.577826 6 7.323806 1.790900 8.996428 1 12.119159 3.985639 27.514841 1 8.296403 3.980952 27.514728 1 14.035034 7.307606 27.514966 1 6.381647 7.308651 27.515089 1 4.472769 3.983224 27.514618 1 10.213970 7.306736 27.514636 1 2.555831 0.673386 27.514882 1 6.385045 0.675137 27.514482 1 10.207244 0.675277 27.514859 1 13.579207 8.529594 10.077552 1 10.145130 2.055917 10.892506 1 6.706423 2.338985 8.286868 _______________________________________________________________________________ 54. Fig. S8c, TCB reacting with broken Si bottom tip E= -564.4704 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 35.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 180 NGXF= 112 NGYF= 112 NGZF= 360 17 14.093043 9.536474 17.307384 17 9.854020 4.135976 19.763830 17 13.051819 3.106532 14.394474 14 8.295277 1.778004 2.000000 14 4.468415 1.778004 2.000000 14 12.122140 1.778004 2.000000 14 12.122140 8.406323 2.000000 14 8.295277 8.406323 2.000000 14 15.949000 8.406323 2.000000 14 10.208710 5.092164 2.000000 14 6.381846 5.092164 2.000000 14 14.035570 5.092164 2.000000 14 10.208710 9.511043 2.781150 14 6.381846 9.511043 2.781150 14 14.035570 9.511043 2.781150 14 8.295277 6.196884 2.781150 14 4.468415 6.196884 2.781150 14 12.122140 6.196884 2.781150 14 6.381846 2.882724 2.781150 14 2.554984 2.882724 2.781150 14 10.208710 2.882724 2.781150 14 10.208710 9.511043 5.124620 14 6.381846 9.511043 5.124620 14 14.035570 9.511043 5.124620 14 8.295277 6.196884 5.124620 14 4.468415 6.196884 5.124620 14 12.122140 6.196884 5.124620 14 6.381846 2.882724 5.124620 14 2.554984 2.882724 5.124620 14 10.208710 2.882724 5.124620 14 12.122140 3.987444 5.905775 14 4.468412 3.987444 5.905775 14 8.295274 3.987444 5.905775 14 14.035570 7.301603 5.905775 14 6.381843 7.301603 5.905775 14 10.208710 7.301603 5.905775 14 10.208710 0.673284 5.905775 14 2.554981 0.673284 5.905775 14 6.381847 0.673284 5.905775 14 6.385557 0.693285 8.310899 14 2.563094 0.746002 8.237112 14 10.156996 0.670033 8.278498 14 10.252077 7.334595 8.229698 14 6.325242 7.352475 8.233782 14 14.029509 7.327602 8.277523 14 8.274302 3.970619 8.243615 14 4.408588 3.987165 8.259175 14 12.164539 3.963538 8.243695 14 8.287938 1.799827 9.177349 14 4.458557 1.803962 9.175056 14 12.095896 1.750481 9.055996 14 12.134184 8.432446 9.113613 14 8.294000 8.456648 8.842584 14 15.916955 8.425826 9.140926 14 10.230593 5.086713 8.873888 14 6.333358 5.117529 8.869035 14 14.020988 5.137615 9.126265 14 8.285892 1.731700 11.576347 14 4.515028 1.818533 11.657302 14 12.060370 1.659847 11.439974 14 12.224681 8.494030 11.476661 14 8.326860 8.488509 11.120279 14 15.843170 8.443289 11.523277 14 10.314762 5.059760 11.160632 14 6.315972 5.102550 11.170875 14 14.026094 5.178703 11.558519 14 10.224294 2.938760 12.189931 14 2.443432 2.907332 12.073032 14 6.464803 3.060265 12.307041 14 12.028445 6.276295 12.232632 14 4.574959 6.216190 12.280019 14 8.330903 6.199927 11.514261 14 14.034861 9.530622 12.599121 14 6.425675 9.342931 12.198718 14 10.201174 9.438439 12.197080 14 9.562783 8.435669 14.282845 14 7.181309 8.355423 14.291082 14 8.500802 6.090164 13.769779 14 5.906037 6.174384 14.271238 14 10.935626 6.085963 14.346488 14 7.311655 4.081799 14.356760 14 10.749495 3.711571 14.348982 14 6.052508 7.653791 16.283954 14 6.435496 4.990988 16.497170 14 10.536618 7.543303 16.306659 14 8.290976 6.534283 16.138844 6 9.147170 1.927586 18.394756 6 9.106472 1.155469 17.240248 6 9.752027 3.181297 18.326530 6 10.277336 3.681031 17.139578 6 10.197212 2.895428 15.969958 6 9.632726 1.616835 16.017522 1 14.016550 5.098045 0.503921 1 6.334937 5.052500 0.515768 1 10.030030 5.067488 0.512917 1 15.952780 8.414413 0.457740 1 8.203439 8.374926 0.527821 1 12.089580 8.477977 0.521452 1 11.999620 1.638977 0.523034 1 4.515015 1.790251 0.468203 1 8.158955 1.783783 0.484684 1 8.725548 1.564791 19.325167 1 10.726350 4.664499 17.120442 1 9.532453 0.969003 15.141489 _______________________________________________________________________________ 55. Fig. S8d, TCB reacting with broken Si bottom tip E= -565.6515 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 35.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 180 NGXF= 112 NGYF= 112 NGZF= 360 17 6.319951 1.686118 18.783483 17 14.342213 6.794432 19.459158 17 8.147285 5.918659 18.709830 14 8.295277 1.778004 2.000000 14 4.468415 1.778004 2.000000 14 12.122140 1.778004 2.000000 14 12.122140 8.406323 2.000000 14 8.295277 8.406323 2.000000 14 15.949000 8.406323 2.000000 14 10.208710 5.092164 2.000000 14 6.381846 5.092164 2.000000 14 14.035570 5.092164 2.000000 14 10.208710 9.511043 2.781150 14 6.381846 9.511043 2.781150 14 14.035570 9.511043 2.781150 14 8.295277 6.196884 2.781150 14 4.468415 6.196884 2.781150 14 12.122140 6.196884 2.781150 14 6.381846 2.882724 2.781150 14 2.554984 2.882724 2.781150 14 10.208710 2.882724 2.781150 14 10.208710 9.511043 5.124620 14 6.381846 9.511043 5.124620 14 14.035570 9.511043 5.124620 14 8.295277 6.196884 5.124620 14 4.468415 6.196884 5.124620 14 12.122140 6.196884 5.124620 14 6.381846 2.882724 5.124620 14 2.554984 2.882724 5.124620 14 10.208710 2.882724 5.124620 14 12.122140 3.987444 5.905775 14 4.468412 3.987444 5.905775 14 8.295274 3.987444 5.905775 14 14.035570 7.301603 5.905775 14 6.381843 7.301603 5.905775 14 10.208710 7.301603 5.905775 14 10.208710 0.673284 5.905775 14 2.554981 0.673284 5.905775 14 6.381847 0.673284 5.905775 14 6.373992 0.685024 8.298230 14 2.543362 0.730772 8.243783 14 10.210382 0.684832 8.285939 14 10.219742 7.307511 8.234121 14 6.360249 7.308311 8.224333 14 14.020051 7.287092 8.289401 14 8.298362 3.967251 8.236638 14 4.402060 3.963505 8.250487 14 12.144545 3.966190 8.261875 14 8.294635 1.780647 9.109071 14 4.457726 1.776252 9.122198 14 12.113726 1.776928 9.144460 14 12.113352 8.412099 9.094041 14 8.288393 8.440830 8.882995 14 15.934206 8.408117 9.051052 14 10.218019 5.085830 8.956099 14 6.345162 5.067689 8.874249 14 14.013607 5.092492 9.148271 14 8.297656 1.840701 11.511562 14 4.317253 1.844695 11.508579 14 12.179561 1.835514 11.535518 14 12.049535 8.393248 11.485340 14 8.246749 8.458699 11.176208 14 15.921119 8.401672 11.426235 14 10.195983 5.060487 11.269310 14 6.279788 5.084816 11.170143 14 13.975857 4.951403 11.543250 14 10.230943 2.950879 12.296506 14 2.519207 2.861289 12.650249 14 6.314433 2.936675 12.154245 14 12.042521 6.163802 12.235156 14 4.428438 6.175754 12.149061 14 8.228631 6.210745 11.739423 14 13.992208 9.525301 12.064333 14 6.378458 9.487824 12.186715 14 10.100640 9.506353 12.182481 14 9.303788 8.914256 14.338836 14 7.022412 8.884340 14.400695 14 7.733473 6.494312 13.970901 14 5.352541 5.948711 14.308451 14 11.082913 5.651219 14.354344 14 6.395172 3.887247 14.313182 14 10.502060 3.419607 14.656765 14 6.090643 7.407228 16.092212 14 8.474242 4.469780 15.191482 14 8.196591 6.266343 16.641764 14 10.167082 7.322107 15.831478 6 13.156546 7.794599 18.697119 6 12.304867 7.241101 17.739001 6 11.351326 8.056011 17.098382 6 11.276610 9.415911 17.436632 6 13.077304 9.142899 19.055327 6 6.399567 0.003313 18.399723 1 14.037574 5.101933 0.496630 1 6.381054 5.090624 0.496975 1 10.205877 5.093252 0.496924 1 15.947620 8.405483 0.497003 1 8.296117 8.405639 0.496997 1 12.121693 8.408036 0.497030 1 12.113848 1.770741 0.496617 1 4.478157 1.773203 0.496741 1 8.290790 1.776741 0.497069 1 12.388693 6.177807 17.505711 1 4.808178 0.135379 16.960230 1 13.734726 9.558717 19.812878 _______________________________________________________________________________ 56. Fig. S8e, TCB reacting with broken Si bottom tip E=0 box: 11.480586 0 0 5.740293 9.942479 0 0 0 35.000000 Kpoints: 2 2 1 basis: NGX= 50 NGY= 50 NGZ= 280 NGXF= 72 NGYF= 72 NGZF= 420 17 14.353070 6.789028 19.348960 17 9.052762 7.134746 18.645420 17 12.026490 11.602940 18.617620 14 8.295277 1.778004 2.000000 14 4.468415 1.778004 2.000000 14 12.122140 1.778004 2.000000 14 12.122140 8.406323 2.000000 14 8.295277 8.406323 2.000000 14 15.949000 8.406323 2.000000 14 10.208710 5.092164 2.000000 14 6.381846 5.092164 2.000000 14 14.035570 5.092164 2.000000 14 10.208710 9.511043 2.781150 14 6.381846 9.511043 2.781150 14 14.035570 9.511043 2.781150 14 8.295277 6.196884 2.781150 14 4.468415 6.196884 2.781150 14 12.122140 6.196884 2.781150 14 6.381846 2.882724 2.781150 14 2.554984 2.882724 2.781150 14 10.208710 2.882724 2.781150 14 10.208710 9.511043 5.124620 14 6.381846 9.511043 5.124620 14 14.035570 9.511043 5.124620 14 8.295277 6.196884 5.124620 14 4.468415 6.196884 5.124620 14 12.122140 6.196884 5.124620 14 6.381846 2.882724 5.124620 14 2.554984 2.882724 5.124620 14 10.208710 2.882724 5.124620 14 12.122140 3.987444 5.905775 14 4.468412 3.987444 5.905775 14 8.295274 3.987444 5.905775 14 14.035570 7.301603 5.905775 14 6.381843 7.301603 5.905775 14 10.208710 7.301603 5.905775 14 10.208710 0.673284 5.905775 14 2.554981 0.673284 5.905775 14 6.381847 0.673284 5.905775 14 6.390408 0.697069 8.291677 14 2.558914 0.721620 8.251772 14 10.226790 0.688834 8.289543 14 10.233680 7.309864 8.228888 14 6.373006 7.313144 8.225901 14 14.041450 7.286830 8.281587 14 8.310880 3.983320 8.235883 14 4.416688 3.960516 8.245127 14 12.162230 3.956124 8.258426 14 8.315640 1.792006 9.103382 14 4.473381 1.778607 9.124598 14 12.132950 1.767986 9.154069 14 12.137110 8.420191 9.054130 14 8.305147 8.431732 8.899193 14 15.949170 8.413432 9.057017 14 10.245060 5.087926 8.944042 14 6.351471 5.074550 8.873320 14 14.030740 5.089881 9.134407 14 8.353693 1.883481 11.509420 14 4.364273 1.850706 11.508440 14 12.241290 1.802939 11.547560 14 12.105910 8.399647 11.430980 14 8.312071 8.419248 11.199080 14 15.997580 8.382867 11.440240 14 10.307990 5.041883 11.258890 14 6.333359 5.085379 11.161650 14 14.037080 4.952155 11.519100 14 10.309370 2.946574 12.309100 14 2.565118 2.869964 12.644000 14 6.355222 2.947094 12.154830 14 12.141510 6.190160 12.209940 14 4.479639 6.149428 12.159820 14 8.327792 6.149568 11.731320 14 14.055890 9.545926 11.931050 14 6.456020 9.458476 12.208130 14 10.173960 9.507586 12.159870 14 9.480215 8.762817 14.281420 14 7.134077 8.690088 14.359800 14 7.563627 6.321995 13.892240 14 5.202933 5.916776 14.416120 14 11.083850 5.845073 14.292840 14 6.347304 3.896233 14.321750 14 10.582830 3.563393 14.621470 14 6.044151 7.471739 16.173290 14 8.461745 4.388356 15.177780 14 8.230181 6.394776 16.290790 14 10.335490 7.368898 15.906950 6 12.985590 7.731308 18.868210 6 11.844280 7.082112 18.417910 6 10.744200 7.857779 17.956800 6 10.782160 9.278021 18.091500 6 13.069490 9.128677 18.939830 6 11.945130 9.873273 18.542550 1 14.036680 5.101963 0.496772 1 6.382537 5.092550 0.497062 1 10.207580 5.094010 0.497058 1 15.948060 8.406612 0.497114 1 8.297007 8.407160 0.497091 1 12.122490 8.406639 0.497162 1 12.112950 1.771264 0.496743 1 4.479295 1.772411 0.496858 1 8.293076 1.775639 0.497135 1 11.800840 5.991174 18.384620 1 9.918630 9.876147 17.807460 1 13.963090 9.619515 19.324140 _______________________________________________________________________________ 57. Fig. S9a, d= 34.7, reformed SAM series l E=-1710.6241 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 8.489359 2.297763 17.189269 16 8.678833 6.386945 25.306840 16 4.881931 7.695177 17.572488 16 6.019049 8.931361 26.744967 16 11.724416 8.335646 16.927622 16 5.807525 1.336079 24.675013 16 5.073707 5.852028 30.546993 16 3.669049 4.954888 21.408141 16 12.685064 3.806685 28.125500 16 2.293523 1.252772 19.202639 16 8.424340 0.535395 32.413560 16 12.195674 6.550768 24.203860 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.418974 0.651444 8.309433 14 2.595798 0.689256 8.280993 14 10.243753 0.653359 8.305114 14 10.266987 7.285668 8.262940 14 6.393223 7.306023 8.257438 14 14.053090 7.275523 8.306952 14 8.320825 3.938495 8.260590 14 4.459884 3.949326 8.277410 14 12.182535 3.936366 8.285689 14 8.335588 1.752526 9.121273 14 4.515267 1.758936 9.123989 14 12.157295 1.737977 9.136774 14 12.150982 8.390586 9.128667 14 8.337256 8.402874 8.939579 14 15.964905 8.384099 9.096234 14 10.250121 5.052823 8.940539 14 6.389180 5.073271 8.913331 14 14.061795 5.073883 9.128891 14 8.376951 1.776827 11.491800 14 4.522292 1.779158 11.500512 14 12.168535 1.719499 11.518487 14 12.131957 8.386721 11.503492 14 8.354479 8.402490 11.236939 14 15.970697 8.368267 11.455713 14 10.336393 4.986463 11.240418 14 6.420556 5.086727 11.202617 14 14.089226 5.061926 11.507291 14 10.280809 2.896790 12.286674 14 2.598277 2.850482 12.273808 14 6.468085 2.952342 12.180980 14 12.122203 6.152145 12.211258 14 4.580132 6.154541 12.205979 14 8.417874 6.144369 11.829573 14 14.067023 9.495153 12.257116 14 6.450412 9.391130 12.202292 14 10.184105 9.479726 12.237469 14 9.457588 9.208263 14.478478 14 7.174636 8.604115 14.301241 14 7.712821 6.206256 14.017652 14 5.215065 5.748798 14.462726 14 11.122959 5.647292 14.263279 14 6.617180 3.908472 14.323430 14 10.564740 3.448919 14.579277 14 6.243629 7.262973 15.985536 14 8.516573 3.830377 15.686452 14 10.317207 7.345720 15.651961 14 8.365597 6.141346 16.305185 14 7.972228 5.881219 28.885471 14 9.571704 6.328550 27.268077 14 9.069051 6.980775 30.587982 14 10.951452 5.711432 30.069051 14 10.616993 4.404182 28.150364 14 2.405584 1.421672 31.278524 14 9.937986 4.061074 31.599999 14 6.939210 4.473893 30.738788 14 4.582543 0.841362 32.058150 14 8.280844 5.590475 32.273659 14 0.478467 0.128408 31.878523 14 10.415686 1.881891 32.339136 14 2.307531 3.582364 32.184574 14 5.807256 2.933511 32.283016 14 11.995629 5.072125 32.110380 14 4.310027 4.762426 32.354981 14 2.568939 2.955855 34.470682 14 6.435612 2.899009 34.529512 14 12.065163 6.117899 34.235396 14 4.497030 6.070389 34.326368 14 8.278711 6.163684 34.484091 14 14.110744 9.588037 34.529538 14 6.411451 9.593137 34.243863 14 10.254984 9.684698 34.228919 14 10.243187 2.763905 34.523522 14 6.402085 0.682535 35.254135 14 2.570193 0.700611 35.133428 14 10.318590 0.603824 35.368897 14 10.221577 7.381867 34.966587 14 6.357280 7.345679 35.032232 14 14.027604 7.239240 34.953226 14 8.365751 3.962758 35.253222 14 4.510317 3.960554 35.347960 14 12.110971 3.985028 35.252126 14 6.400644 0.650361 37.574420 14 2.577797 0.664745 37.482055 14 12.104892 3.980034 37.572670 14 10.229284 7.325090 37.386288 14 4.473479 3.980763 37.643200 14 8.320874 3.952843 37.568498 14 10.246413 0.613415 37.652649 14 14.038032 7.294886 37.385680 14 6.379031 7.297398 37.419859 14 14.021763 5.109337 38.292547 14 6.411549 5.101478 38.292773 14 10.208409 5.124277 38.289278 14 15.952448 8.331676 38.302930 14 4.478152 1.750895 38.320566 14 8.319370 1.748673 38.322978 14 12.160676 1.762043 38.316274 14 8.305001 8.387874 38.251446 14 12.139339 8.370073 38.278306 14 14.058020 5.066642 40.639932 14 6.404292 5.066642 40.639932 14 10.231160 5.066642 40.639932 14 15.971450 8.380802 40.639932 14 8.317732 8.380802 40.639932 14 12.144590 8.380802 40.639932 14 12.144590 1.752482 40.639932 14 4.490862 1.752482 40.639932 14 8.317732 1.752482 40.639932 14 6.404302 9.485522 41.421072 14 12.144590 6.171362 41.421072 14 6.404302 2.857202 41.421072 14 14.058020 9.485522 41.421072 14 10.231160 9.485522 41.421072 14 4.490862 6.171362 41.421072 14 2.577432 2.857202 41.421072 14 8.317732 6.171362 41.421072 14 10.231160 2.857202 41.421072 14 6.404302 9.485522 43.764552 14 4.490862 6.171362 43.764552 14 10.231160 2.857202 43.764552 14 2.577432 2.857202 43.764552 14 12.144590 6.171362 43.764552 14 6.404302 2.857202 43.764552 14 8.317732 6.171362 43.764552 14 14.058020 9.485522 43.764552 14 10.231160 9.485522 43.764552 14 12.144590 3.961922 44.545692 14 6.404302 7.276082 44.545692 14 8.317732 3.961922 44.545692 14 14.058020 7.276082 44.545692 14 4.490862 3.961922 44.545692 14 10.231160 7.276082 44.545692 14 2.577432 0.647762 44.545692 14 6.404302 0.647762 44.545692 14 10.231160 0.647762 44.545692 6 7.502154 3.062243 18.525432 6 8.119674 2.727155 19.885686 6 8.020910 3.912806 20.835342 6 8.567587 3.647523 22.231343 6 8.636449 4.946522 23.026727 6 8.914367 4.766425 24.508756 6 5.973447 7.869393 19.030189 6 5.146103 8.402407 20.194102 6 5.917068 8.308435 21.504500 6 5.128769 8.834051 22.701314 6 5.879925 8.660883 24.017625 6 16.638468 9.327332 25.181119 6 12.268616 7.071416 18.141898 6 11.541242 7.230738 19.472385 6 11.854804 8.551284 20.176702 6 10.995776 8.783128 21.418803 6 5.765591 -0.012440 22.291640 6 4.999969 0.085697 23.605324 6 4.187700 5.035520 29.156417 6 4.729776 5.523530 27.822465 6 4.163631 4.769443 26.626424 6 4.885428 5.121356 25.329488 6 4.084622 4.699986 24.104856 6 4.842939 4.915519 22.805866 6 12.563246 2.423905 22.988534 6 12.449767 2.889479 25.476882 6 1.469927 2.515305 26.863119 6 1.270597 2.069080 20.481252 6 1.854493 1.756533 21.852942 6 1.600325 2.045950 24.374101 6 14.352706 9.007653 31.338043 6 14.345440 9.362333 29.848816 6 13.508404 8.375810 29.033791 6 13.667947 8.570205 27.526901 6 12.824822 7.610597 26.685902 6 13.246718 7.648461 25.224362 1 14.059346 5.075596 0.530807 1 6.405417 5.069378 0.531123 1 10.228567 5.068439 0.531033 1 15.971511 8.380850 0.531140 1 8.318499 8.377368 0.531074 1 12.146816 8.379806 0.531141 1 12.137922 1.750352 0.530731 1 4.496973 1.747384 0.530721 1 8.317876 1.751447 0.531151 1 6.451289 2.743588 18.457056 1 7.531304 4.151856 18.357519 1 9.183087 2.477681 19.749027 1 7.639887 1.835084 20.317713 1 8.567877 4.763583 20.388843 1 6.969320 4.242756 20.915184 1 9.571952 3.190923 22.165142 1 7.927186 2.917846 22.757108 1 7.675479 5.476854 22.916528 1 9.400278 5.616067 22.594585 1 9.941331 4.419795 24.697456 1 8.216246 4.046550 24.960440 1 16.751320 9.734692 27.532843 1 6.803982 8.553391 18.805211 1 6.387913 6.878915 19.269856 1 15.690685 7.823734 20.282761 1 16.338119 9.446931 19.986218 1 6.197303 7.255485 21.677612 1 6.869631 8.855705 21.412803 1 15.636344 8.311187 22.754620 1 16.372664 9.901577 22.540815 1 6.898068 9.069148 23.927797 1 6.020836 7.591856 24.231681 1 15.599151 8.973750 25.244302 1 10.870857 0.476174 25.047168 1 5.027547 1.152737 25.761993 1 13.353584 7.227939 18.257912 1 12.126839 6.073033 17.706739 1 11.824313 6.390060 20.133175 1 10.453566 7.147208 19.302461 1 12.924115 8.556521 20.455372 1 11.716019 9.384727 19.466966 1 10.981048 7.866024 22.031987 1 9.951882 8.974308 21.114494 1 5.703949 0.943873 21.744489 1 12.576915 9.762048 22.508971 1 10.748371 9.058472 24.122596 1 3.958552 0.381184 23.431418 1 12.141988 3.956791 46.048881 1 8.320173 3.958426 46.048761 1 14.058318 7.279803 46.048847 1 6.402290 7.282047 46.048854 1 4.492305 3.954226 46.049078 1 10.229379 7.281534 46.049004 1 2.575259 0.647470 46.048520 1 6.402362 0.648492 46.048708 1 10.232202 0.650990 46.048629 1 4.577416 4.978862 20.408832 1 3.125000 5.273891 29.296591 1 4.297939 3.946608 29.272942 1 5.831238 5.418977 27.818077 1 4.548785 6.603908 27.712873 1 4.242001 3.682410 26.800529 1 3.088280 4.986063 26.529096 1 5.886463 4.654207 25.316617 1 5.065514 6.208443 25.300493 1 3.132386 5.254861 24.092211 1 3.824456 3.637480 24.185553 1 5.568527 4.101332 22.654126 1 5.387406 5.867836 22.831195 1 11.714467 1.707800 20.403309 1 12.620969 3.520278 22.870021 1 11.491319 2.165336 22.918970 1 11.350360 2.787318 25.448939 1 12.658699 3.953099 25.278980 1 12.759548 3.155944 20.306894 1 2.901460 2.101954 21.879143 1 1.871812 0.665450 22.005806 1 2.693827 2.179694 24.406556 1 1.437116 0.976043 24.569423 1 2.562032 2.381469 26.851657 1 1.042360 1.567269 27.213865 1 1.549108 1.623303 18.137686 1 12.980732 6.585713 23.103717 1 13.491730 8.377634 31.612705 1 15.279167 8.486150 31.624123 1 15.390642 9.368828 29.494795 1 8.218001 0.441669 29.695589 1 13.797454 7.343196 29.299478 1 12.445914 8.472330 29.325587 1 14.732554 8.430872 27.274356 1 13.417478 9.610368 27.255734 1 11.757053 7.867898 26.784664 1 12.920449 6.581277 27.071584 1 14.284663 7.300428 25.128533 1 13.177856 8.674652 24.830221 1 14.089980 9.486334 13.763445 1 2.612271 2.860145 13.778154 1 3.935802 0.500707 15.305839 1 9.836063 3.119153 28.269081 1 9.170568 8.468603 30.684208 1 2.499995 1.443477 29.774800 1 5.301235 0.009846 31.029796 _______________________________________________________________________________ 58. Fig. S9a, d= 35.7, reformed SAM series l E=-1710.5571 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 8.546387 2.491360 17.506821 16 8.448056 6.134215 26.052680 16 4.995418 7.915861 17.635006 16 5.700195 8.937872 26.903841 16 11.682263 8.504562 17.051230 16 5.916520 1.293600 25.040004 16 5.054535 5.825466 31.495992 16 3.677703 4.963917 22.334472 16 12.705677 3.677339 28.656923 16 2.273466 1.338061 19.660708 16 8.420438 0.497880 33.405460 16 12.104664 6.668208 25.164015 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.417175 0.666994 8.319463 14 2.600619 0.704692 8.292013 14 10.245448 0.652694 8.318877 14 10.264458 7.290951 8.267590 14 6.389892 7.314648 8.266356 14 14.050595 7.280999 8.316072 14 8.307394 3.944416 8.267934 14 4.452654 3.968537 8.288435 14 12.188317 3.937497 8.291018 14 8.339632 1.761054 9.136690 14 4.519526 1.781261 9.150760 14 12.155770 1.742781 9.161794 14 12.147343 8.403092 9.131567 14 8.337568 8.415684 8.942702 14 15.961786 8.381913 9.121495 14 10.247639 5.049941 8.933672 14 6.381490 5.087118 8.944300 14 14.053544 5.087106 9.159975 14 8.381420 1.790834 11.514966 14 4.532018 1.809724 11.543037 14 12.166268 1.724669 11.555740 14 12.120133 8.407677 11.508114 14 8.367486 8.416759 11.239660 14 15.970226 8.355155 11.489562 14 10.331462 4.974084 11.235138 14 6.394310 5.096101 11.241250 14 14.069631 5.088021 11.548249 14 10.280989 2.910531 12.345382 14 2.591506 2.871494 12.307959 14 6.491735 2.974219 12.237606 14 12.080413 6.176803 12.227750 14 4.568358 6.152438 12.297714 14 8.415245 6.151161 11.804224 14 14.064515 9.501846 12.263084 14 6.454646 9.386005 12.212540 14 10.182246 9.503509 12.264042 14 9.439189 9.263852 14.510683 14 7.166379 8.605373 14.316810 14 7.805264 6.252435 14.028063 14 5.119471 5.685019 14.610272 14 11.045051 5.744330 14.297994 14 6.735749 4.005351 14.361098 14 10.591610 3.513875 14.646016 14 6.257082 7.281756 16.020654 14 8.564523 3.865094 15.834377 14 10.331665 7.455553 15.749857 14 8.395129 6.200748 16.336247 14 8.042059 5.518958 29.739624 14 9.458442 6.075607 27.951997 14 9.089689 6.838929 31.314489 14 10.872943 5.405882 30.842493 14 10.620425 4.198058 28.818217 14 2.384658 1.396956 32.243585 14 9.947144 3.980702 32.513387 14 6.899607 4.429235 31.726117 14 4.557513 0.800249 33.030813 14 8.347300 5.584675 33.155283 14 0.473906 0.105014 32.870757 14 10.405143 1.846257 33.327905 14 2.279105 3.551514 33.167989 14 5.775496 2.895591 33.260896 14 11.987622 5.061274 33.009759 14 4.280883 4.741570 33.326180 14 2.570489 2.941742 35.453905 14 6.436586 2.892994 35.502335 14 12.075598 6.094263 35.187914 14 4.499798 6.058412 35.304650 14 8.304329 6.163929 35.391318 14 14.111644 9.576710 35.533687 14 6.413016 9.590360 35.233609 14 10.265956 9.674431 35.218983 14 10.252047 2.747178 35.500398 14 6.406860 0.685046 36.252090 14 2.577487 0.692121 36.129255 14 10.321581 0.599059 36.362740 14 10.243262 7.368804 35.954216 14 6.377591 7.333077 36.005162 14 14.025540 7.223694 35.945563 14 8.374111 3.965304 36.203789 14 4.509662 3.952257 36.326736 14 12.114883 3.974530 36.237693 14 6.405747 0.652767 38.579031 14 2.586015 0.657998 38.477149 14 12.107081 3.977685 38.564916 14 10.233485 7.323901 38.383734 14 4.477047 3.977114 38.633347 14 8.321201 3.958812 38.533181 14 10.256126 0.608595 38.655348 14 14.041412 7.289181 38.384378 14 6.393944 7.290214 38.405500 14 14.027080 5.104438 39.291593 14 6.415935 5.097644 39.290848 14 10.206468 5.121391 39.284547 14 15.961613 8.325304 39.294381 14 4.480252 1.747777 39.317961 14 8.331089 1.754757 39.317275 14 12.172227 1.756194 39.311884 14 8.309237 8.386330 39.251435 14 12.144924 8.369827 39.274739 14 14.058020 5.066642 41.639932 14 6.404292 5.066642 41.639932 14 10.231160 5.066642 41.639932 14 15.971450 8.380802 41.639932 14 8.317732 8.380802 41.639932 14 12.144590 8.380802 41.639932 14 12.144590 1.752482 41.639932 14 4.490862 1.752482 41.639932 14 8.317732 1.752482 41.639932 14 6.404302 9.485522 42.421072 14 12.144590 6.171362 42.421072 14 6.404302 2.857202 42.421072 14 14.058020 9.485522 42.421072 14 10.231160 9.485522 42.421072 14 4.490862 6.171362 42.421072 14 2.577432 2.857202 42.421072 14 8.317732 6.171362 42.421072 14 10.231160 2.857202 42.421072 14 6.404302 9.485522 44.764552 14 4.490862 6.171362 44.764552 14 10.231160 2.857202 44.764552 14 2.577432 2.857202 44.764552 14 12.144590 6.171362 44.764552 14 6.404302 2.857202 44.764552 14 8.317732 6.171362 44.764552 14 14.058020 9.485522 44.764552 14 10.231160 9.485522 44.764552 14 12.144590 3.961922 45.545692 14 6.404302 7.276082 45.545692 14 8.317732 3.961922 45.545692 14 14.058020 7.276082 45.545692 14 4.490862 3.961922 45.545692 14 10.231160 7.276082 45.545692 14 2.577432 0.647762 45.545692 14 6.404302 0.647762 45.545692 14 10.231160 0.647762 45.545692 6 7.848335 3.506185 18.863080 6 8.350385 3.030540 20.226757 6 8.216206 4.140707 21.264242 6 8.614850 3.746620 22.684460 6 8.623983 4.961897 23.608455 6 8.755801 4.617107 25.085758 6 6.067276 7.849163 19.121230 6 5.256148 8.379348 20.298531 6 5.961838 8.193754 21.642623 6 5.147754 8.772317 22.797984 6 5.800044 8.607175 24.169427 6 16.446794 9.265677 25.261442 6 12.297754 7.307992 18.304311 6 11.570691 7.443003 19.639106 6 11.832790 8.768172 20.361434 6 11.062466 8.882699 21.675496 6 5.806043 0.089810 22.568125 6 5.092151 0.101603 23.917272 6 4.171958 5.042614 30.075838 6 4.744228 5.530224 28.753240 6 4.165511 4.792478 27.548241 6 4.919006 5.074266 26.251575 6 4.091625 4.680196 25.031480 6 4.858918 4.840128 23.724003 6 12.486290 2.401293 23.463386 6 12.388401 2.827332 25.971920 6 1.454042 2.433225 27.335380 6 1.241616 2.133166 20.944667 6 1.784618 1.757119 22.317848 6 1.528532 2.006323 24.841467 6 14.400316 8.957894 32.355002 6 14.388077 9.277826 30.857309 6 13.461988 8.344037 30.068539 6 13.617914 8.528640 28.562348 6 12.735244 7.620822 27.706663 6 13.174893 7.684526 26.248657 1 14.059237 5.077002 0.530749 1 6.405859 5.070008 0.531058 1 10.228106 5.068053 0.531007 1 15.971814 8.382299 0.531106 1 8.318844 8.378205 0.531025 1 12.146123 8.380532 0.531117 1 12.135593 1.750199 0.530735 1 4.497709 1.746595 0.530649 1 8.317676 1.752286 0.531140 1 6.749313 3.489667 18.815729 1 8.177278 4.545037 18.689306 1 9.411660 2.735889 20.146446 1 7.798436 2.130011 20.545453 1 8.837089 4.997449 20.943769 1 7.175779 4.515493 21.280240 1 9.609208 3.268724 22.681805 1 7.909371 2.990903 23.075550 1 7.686579 5.525968 23.461721 1 9.437036 5.655184 23.325123 1 9.754267 4.234091 25.335654 1 8.008906 3.860194 25.379980 1 16.386351 9.784523 27.595980 1 6.968471 8.461836 18.964962 1 6.369561 6.803347 19.283964 1 15.758718 7.865776 20.331140 1 16.524296 9.449569 20.131081 1 6.138966 7.117266 21.815462 1 6.958413 8.667915 21.603113 1 15.633262 8.290689 22.807114 1 16.447021 9.845313 22.607307 1 6.816840 9.034880 24.161638 1 5.935324 7.538972 24.402507 1 15.419788 8.873975 25.241651 1 10.656368 0.410737 25.105978 1 5.158561 1.053674 26.129512 1 13.372345 7.527678 18.412370 1 12.213430 6.291400 17.893482 1 11.898316 6.613553 20.296963 1 10.488732 7.311727 19.479221 1 12.916836 8.859179 20.556553 1 11.567223 9.608588 19.693500 1 11.173401 7.939215 22.243362 1 9.986842 8.991489 21.466994 1 5.660546 1.055945 22.051665 1 6.890677 -0.021087 22.729849 1 10.882436 9.045765 24.379191 1 4.037744 0.388858 23.802776 1 12.141743 3.957320 47.048809 1 8.320021 3.958460 47.048664 1 14.058337 7.281174 47.048762 1 6.402313 7.281827 47.048832 1 4.492176 3.954712 47.049013 1 10.229773 7.281716 47.048952 1 2.575724 0.646829 47.048440 1 6.403419 0.647223 47.048611 1 10.231770 0.650411 47.048547 1 4.580011 4.953924 21.332033 1 3.109990 5.296775 30.203936 1 4.263207 3.950761 30.184005 1 5.844526 5.387483 28.762496 1 4.594429 6.616075 28.638476 1 4.176736 3.704018 27.748218 1 3.106238 5.059454 27.431919 1 5.884201 4.547572 26.253551 1 5.167124 6.148630 26.200139 1 3.169277 5.283001 25.014564 1 3.772753 3.630887 25.127973 1 5.524250 3.981139 23.567687 1 5.464567 5.756400 23.749708 1 11.678813 1.799565 20.829068 1 12.542879 3.500788 23.362143 1 11.416751 2.141281 23.386935 1 11.290865 2.701297 25.970394 1 12.573631 3.899230 25.789703 1 12.758053 3.226403 20.812803 1 2.837632 2.076794 22.383208 1 1.772175 0.658422 22.429365 1 2.623059 2.142071 24.863411 1 1.366658 0.932397 25.028265 1 2.548520 2.312575 27.281922 1 1.047981 1.468326 27.669527 1 1.548767 1.723009 18.590280 1 12.906408 6.723383 24.073423 1 13.561425 8.301479 32.641317 1 15.343545 8.476962 32.655261 1 15.423271 9.203476 30.482700 1 8.335390 0.378258 30.681425 1 13.682453 7.294253 30.336357 1 12.417788 8.517472 30.380741 1 14.672419 8.344425 28.295938 1 13.421911 9.586018 28.301757 1 11.674073 7.907652 27.807575 1 12.801229 6.579778 28.068042 1 14.204491 7.301182 26.168667 1 13.151626 8.723691 25.888300 1 14.077838 9.501786 13.768269 1 2.604232 2.886359 13.813463 1 3.871214 0.601813 15.283754 1 9.909428 2.870686 28.923333 1 9.207019 8.320485 31.242901 1 2.460794 1.420114 30.737133 1 5.286608 -0.020697 31.999692 _______________________________________________________________________________ 59. Fig. S9a, d= 36.7, reformed SAM series l E=-1710.0401 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 8.508792 2.654948 17.816627 16 8.392148 5.870570 26.639082 16 5.094282 8.190556 17.764999 16 5.683131 8.793412 27.076798 16 11.498753 8.740348 17.159666 16 5.895438 1.208331 25.475949 16 5.090915 5.762989 32.409380 16 3.738370 5.003338 23.232704 16 12.578441 3.510504 29.222302 16 2.239568 1.448474 20.134714 16 8.444608 0.490128 34.361492 16 12.171561 6.798253 26.069510 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.403105 0.682081 8.324205 14 2.583261 0.717695 8.301145 14 10.232168 0.686149 8.307847 14 10.252171 7.303203 8.270397 14 6.375217 7.319831 8.264205 14 14.036379 7.297266 8.310218 14 8.314584 3.965053 8.270947 14 4.458096 3.979669 8.298439 14 12.190687 3.953033 8.292089 14 8.324320 1.782454 9.135047 14 4.505361 1.795661 9.169645 14 12.137806 1.767503 9.170345 14 12.134912 8.415871 9.130443 14 8.316854 8.423080 8.942535 14 15.946106 8.417408 9.079388 14 10.259574 5.065012 8.943222 14 6.389235 5.097875 8.966278 14 14.055109 5.106554 9.165586 14 8.345291 1.838934 11.511026 14 4.526044 1.845567 11.568267 14 12.125342 1.804309 11.569383 14 12.111706 8.431069 11.504378 14 8.323397 8.521593 11.240067 14 15.943678 8.440018 11.427255 14 10.267745 5.080792 11.238630 14 6.386499 5.158521 11.277195 14 14.044582 5.125253 11.566616 14 10.222031 2.997167 12.331471 14 2.577097 2.907731 12.318556 14 6.475467 3.027586 12.266353 14 12.055821 6.209415 12.252111 14 4.534619 6.252366 12.245974 14 8.360280 6.277248 11.847680 14 14.043182 9.548349 12.253510 14 6.397445 9.469391 12.222315 14 10.178874 9.530835 12.251144 14 9.359164 9.151938 14.438861 14 7.110128 8.379790 14.185909 14 8.679414 5.766170 14.069064 14 5.691028 6.168858 14.303063 14 11.157118 5.833122 14.403199 14 6.870484 4.110758 14.338781 14 10.448315 3.605760 14.691278 14 6.289818 7.463528 16.140935 14 8.465232 3.922651 16.065044 14 10.332921 7.518560 15.830838 14 8.364088 6.296299 16.395199 14 8.067428 5.138380 30.617767 14 9.256096 5.720834 28.605998 14 9.039518 6.681133 32.025667 14 10.533131 4.974035 31.458277 14 10.463036 3.867171 29.390085 14 2.376031 1.459267 33.280267 14 10.115217 3.957813 33.508344 14 6.906197 4.364589 32.661075 14 4.539175 0.799147 34.032833 14 8.439164 5.541067 34.004699 14 0.510876 0.099863 33.875437 14 10.437293 1.816907 34.342062 14 2.274429 3.626614 34.164951 14 5.798481 2.863455 34.224366 14 12.063570 5.228726 33.947863 14 4.323712 4.722092 34.280318 14 2.589304 2.952392 36.437820 14 6.464612 2.882372 36.467476 14 12.106541 6.099240 36.190376 14 4.530775 6.052657 36.252844 14 8.340058 6.158929 36.268833 14 14.138575 9.563264 36.497933 14 6.443730 9.575982 36.233359 14 10.271418 9.676500 36.217694 14 10.283443 2.738978 36.507258 14 6.434891 0.675431 37.232052 14 2.591087 0.705927 37.126823 14 10.342358 0.583812 37.360291 14 10.257806 7.367173 36.925112 14 6.416210 7.307092 36.969689 14 14.061093 7.215670 36.926507 14 8.396359 3.976320 37.159444 14 4.537167 3.948815 37.298177 14 12.140544 3.982674 37.234330 14 6.420993 0.661880 39.561343 14 2.592796 0.668507 39.476983 14 12.125041 3.987166 39.558437 14 10.233910 7.325858 39.359930 14 4.497552 3.990846 39.605533 14 8.338758 3.981393 39.506089 14 10.260767 0.613820 39.650844 14 14.060160 7.298707 39.371026 14 6.416199 7.280386 39.385455 14 14.044678 5.113505 40.283750 14 6.431542 5.099030 40.289695 14 10.225336 5.131451 40.277856 14 15.983036 8.325235 40.282399 14 4.494510 1.763531 40.307103 14 8.338950 1.775660 40.304377 14 12.174725 1.769962 40.311093 14 8.318785 8.389034 40.245937 14 12.149070 8.371638 40.256482 14 14.058020 5.066642 42.639932 14 6.404292 5.066642 42.639932 14 10.231160 5.066642 42.639932 14 15.971450 8.380802 42.639932 14 8.317732 8.380802 42.639932 14 12.144590 8.380802 42.639932 14 12.144590 1.752482 42.639932 14 4.490862 1.752482 42.639932 14 8.317732 1.752482 42.639932 14 6.404302 9.485522 43.421072 14 12.144590 6.171362 43.421072 14 6.404302 2.857202 43.421072 14 14.058020 9.485522 43.421072 14 10.231160 9.485522 43.421072 14 4.490862 6.171362 43.421072 14 2.577432 2.857202 43.421072 14 8.317732 6.171362 43.421072 14 10.231160 2.857202 43.421072 14 6.404302 9.485522 45.764552 14 4.490862 6.171362 45.764552 14 10.231160 2.857202 45.764552 14 2.577432 2.857202 45.764552 14 12.144590 6.171362 45.764552 14 6.404302 2.857202 45.764552 14 8.317732 6.171362 45.764552 14 14.058020 9.485522 45.764552 14 10.231160 9.485522 45.764552 14 12.144590 3.961922 46.545692 14 6.404302 7.276082 46.545692 14 8.317732 3.961922 46.545692 14 14.058020 7.276082 46.545692 14 4.490862 3.961922 46.545692 14 10.231160 7.276082 46.545692 14 2.577432 0.647762 46.545692 14 6.404302 0.647762 46.545692 14 10.231160 0.647762 46.545692 6 8.048446 3.818091 19.166430 6 8.444781 3.247887 20.529617 6 8.291197 4.293819 21.639588 6 8.617210 3.778710 23.045989 6 8.593139 4.903651 24.087106 6 8.727999 4.434707 25.536765 6 6.081568 7.871964 19.287059 6 5.337968 8.499445 20.461960 6 6.009917 8.241090 21.811296 6 5.180642 8.808032 22.963537 6 5.803451 8.595315 24.341399 6 16.381559 9.113507 25.455617 6 12.212416 7.637055 18.447865 6 11.540854 7.791531 19.812068 6 11.805954 9.112875 20.542044 6 11.051887 9.167652 21.877771 6 5.854526 0.237544 22.891396 6 5.136548 0.100584 24.232305 6 4.180741 4.969121 31.003674 6 4.763028 5.420336 29.670689 6 4.135751 4.721727 28.463499 6 4.911574 4.962400 27.169062 6 4.096308 4.614502 25.925344 6 4.892763 4.801603 24.638361 6 12.472620 2.429863 23.967098 6 12.350816 2.782210 26.493258 6 1.394415 2.335376 27.852226 6 12.718068 2.226865 21.450987 6 1.781241 1.813986 22.812504 6 1.493571 1.992383 25.341678 6 14.481664 8.987641 33.264548 6 14.493994 9.353223 31.772760 6 13.562773 8.461628 30.942178 6 13.781372 8.624017 29.438355 6 12.873177 7.741171 28.575704 6 13.312022 7.779740 27.114685 1 14.058438 5.076629 0.530889 1 6.405950 5.069654 0.531198 1 10.226295 5.069574 0.531114 1 15.970499 8.384590 0.531258 1 8.316950 8.379575 0.531185 1 12.145731 8.383236 0.531294 1 12.137476 1.750637 0.530942 1 4.498874 1.748034 0.530878 1 8.317484 1.751652 0.531260 1 6.965997 4.009131 19.121957 1 8.572770 4.769124 18.980838 1 9.492529 2.905195 20.490150 1 7.831642 2.358418 20.753157 1 8.942242 5.155837 21.408236 1 7.258330 4.686984 21.634127 1 9.608395 3.293979 23.040439 1 7.892583 2.995017 23.327848 1 7.645238 5.458934 23.984500 1 9.392145 5.631850 23.869354 1 9.735051 4.050030 25.747611 1 7.996013 3.647490 25.771143 1 16.284810 9.502426 27.817257 1 7.079978 8.319477 19.175588 1 6.184120 6.784353 19.416344 1 15.785219 8.112026 20.492723 1 16.744520 9.587305 20.295220 1 6.149006 7.156416 21.962152 1 7.019484 8.686893 21.810612 1 15.662767 8.339982 22.945116 1 16.501800 9.888024 22.798511 1 6.786989 9.088889 24.396634 1 6.001576 7.523453 24.501356 1 15.404230 8.611660 25.414113 1 10.472424 0.252309 25.347510 1 5.112684 0.839904 26.513924 1 13.282865 7.892667 18.496577 1 12.141917 6.601099 18.087018 1 11.902201 6.966299 20.454636 1 10.453011 7.643893 19.698500 1 12.891917 9.210824 20.722236 1 5.776187 0.023516 19.905896 1 11.086762 8.166812 22.345436 1 9.985054 9.376031 21.684051 1 5.747646 1.266912 22.505256 1 6.934912 0.063921 23.036305 1 10.957063 9.010768 24.604892 1 4.073765 0.361784 24.131566 1 12.142123 3.958499 48.049016 1 8.319004 3.959231 48.048908 1 14.059500 7.282817 48.048895 1 6.402595 7.282505 48.049046 1 4.494450 3.954108 48.049236 1 10.232207 7.282144 48.049078 1 2.575981 0.647293 48.048660 1 6.406226 0.647607 48.048740 1 10.230078 0.650502 48.048698 1 4.662392 5.072499 22.248825 1 3.126277 5.258259 31.132402 1 4.244940 3.877278 31.135075 1 5.853773 5.216782 29.670718 1 4.666320 6.512922 29.563214 1 4.070130 3.637472 28.663120 1 3.095270 5.061874 28.344056 1 5.852587 4.387946 27.181693 1 5.213339 6.020821 27.111609 1 3.188338 5.241329 25.904861 1 3.750137 3.571102 25.978710 1 5.538392 3.931379 24.456881 1 5.519940 5.698980 24.708231 1 11.669316 1.908816 21.340802 1 12.533607 3.529866 23.891955 1 11.402836 2.172955 23.864142 1 11.252711 2.663733 26.479028 1 12.545584 3.859189 26.359898 1 12.764204 3.321693 21.342316 1 2.834797 2.133352 22.891155 1 1.770173 0.713699 22.891901 1 2.589394 2.115131 25.376881 1 1.310925 0.917060 25.493888 1 2.492782 2.239263 27.824834 1 0.998780 1.348771 28.131304 1 1.492821 1.861965 19.087079 1 12.950021 6.784847 24.964206 1 13.661743 8.294024 33.510814 1 15.437597 8.533503 33.569194 1 15.531301 9.262915 31.409964 1 8.475438 0.467534 31.622610 1 13.719043 7.404505 31.217267 1 12.512676 8.681390 31.201033 1 14.833935 8.380807 29.205947 1 13.647488 9.683313 29.154634 1 11.824094 8.069001 28.669374 1 12.899558 6.699685 28.938264 1 14.324497 7.358678 27.023556 1 13.322990 8.814709 26.740231 1 14.077289 9.507907 13.758214 1 2.569363 2.912442 13.823248 1 3.547357 0.513415 15.189045 1 9.800967 2.513477 29.447988 1 9.305284 8.133010 31.793922 1 2.466632 1.476293 31.777509 1 10.966363 9.873645 33.008978 _______________________________________________________________________________ 60. Fig. S9a, d= 37.7, reformed SAM series l E=-1709.0178 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 8.420428 2.914611 18.102558 16 8.316617 5.515900 27.225959 16 5.137478 8.464398 17.710826 16 6.036160 8.567740 27.053660 16 11.406638 9.158091 16.846783 16 5.700098 1.329816 25.875312 16 5.177463 5.659452 33.405103 16 3.766695 5.145226 24.226573 16 12.496403 3.528653 29.878060 16 2.303847 1.605174 20.803099 16 8.310328 0.229978 35.365649 16 12.654567 7.359594 26.669120 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.403303 0.679418 8.327526 14 2.582153 0.718095 8.306270 14 10.227719 0.686621 8.311537 14 10.247015 7.297686 8.272638 14 6.367101 7.310922 8.263028 14 14.023684 7.290012 8.303863 14 8.311350 3.964374 8.275503 14 4.455300 3.981888 8.301455 14 12.182047 3.955535 8.297757 14 8.320250 1.784373 9.149148 14 4.508210 1.798766 9.170350 14 12.132400 1.770846 9.180036 14 12.128098 8.411524 9.135864 14 8.307695 8.416482 8.930826 14 15.932180 8.409534 9.062755 14 10.252104 5.063711 8.967001 14 6.386419 5.091692 8.987303 14 14.047942 5.104799 9.172771 14 8.337738 1.845495 11.535581 14 4.521711 1.853841 11.573500 14 12.106417 1.816242 11.587841 14 12.089972 8.428761 11.512697 14 8.295092 8.517419 11.223971 14 15.911186 8.431319 11.403437 14 10.245173 5.084186 11.270393 14 6.369973 5.149795 11.307685 14 14.020567 5.125047 11.578934 14 10.204665 3.006474 12.382871 14 2.569122 2.906985 12.328876 14 6.470614 3.027784 12.319906 14 12.032733 6.212084 12.281392 14 4.509842 6.252652 12.252323 14 8.337380 6.283237 11.886842 14 14.025177 9.546630 12.253048 14 6.360936 9.472044 12.182272 14 10.148135 9.536258 12.225174 14 9.280076 9.160893 14.381177 14 7.045811 8.372505 14.133308 14 8.687488 5.784643 14.115154 14 5.660449 6.194432 14.313298 14 11.160773 5.871490 14.459513 14 6.889170 4.149754 14.402370 14 10.382798 3.666710 14.775066 14 6.238272 7.550453 16.122816 14 8.414411 4.042678 16.234060 14 10.312766 7.611808 15.825572 14 8.331810 6.421640 16.416257 14 8.095462 4.841583 31.479498 14 9.045039 5.414665 29.269084 14 8.960937 6.558233 32.777672 14 10.653059 5.037806 32.202356 14 10.377652 3.735361 30.223108 14 2.451083 1.426587 34.257581 14 10.199292 4.063653 34.281705 14 6.968182 4.236167 33.620133 14 4.596063 0.747561 35.031957 14 8.471075 5.540244 34.874886 14 0.516722 0.159503 34.873789 14 10.668749 2.052336 35.291085 14 2.349159 3.591359 35.171609 14 5.856211 2.800712 35.241439 14 12.145517 5.208304 34.974093 14 4.400724 4.680173 35.302697 14 2.610700 2.929865 37.455025 14 6.495828 2.823647 37.487365 14 12.120613 6.047848 37.213946 14 4.558890 6.026889 37.264673 14 8.361660 6.139779 37.183090 14 14.106084 9.482146 37.465304 14 6.446115 9.569141 37.223173 14 10.291949 9.647492 37.221702 14 10.289771 2.727712 37.504315 14 6.449806 0.621145 38.259147 14 2.606879 0.675036 38.123769 14 10.307183 0.542655 38.309236 14 10.269699 7.335917 37.908853 14 6.443388 7.289433 37.927734 14 14.075606 7.160814 37.960185 14 8.407923 3.975330 38.131611 14 4.573846 3.918197 38.306369 14 12.152016 3.942434 38.269859 14 6.429366 0.634796 40.576908 14 2.605070 0.647831 40.477815 14 12.139611 3.953076 40.588871 14 10.246733 7.299969 40.354538 14 4.515807 3.959244 40.610745 14 8.350029 3.961421 40.485597 14 10.263878 0.592660 40.611512 14 14.074767 7.257225 40.390550 14 6.432764 7.266612 40.360767 14 14.061372 5.078418 41.293798 14 6.446367 5.085816 41.278975 14 10.233838 5.107104 41.277542 14 15.996300 8.310717 41.280053 14 4.504429 1.737372 41.316643 14 8.351450 1.752431 41.300952 14 12.177001 1.732725 41.313451 14 8.331338 8.370649 41.243795 14 12.161202 8.347612 41.264268 14 14.058020 5.066642 43.639932 14 6.404292 5.066642 43.639932 14 10.231160 5.066642 43.639932 14 15.971450 8.380802 43.639932 14 8.317732 8.380802 43.639932 14 12.144590 8.380802 43.639932 14 12.144590 1.752482 43.639932 14 4.490862 1.752482 43.639932 14 8.317732 1.752482 43.639932 14 6.404302 9.485522 44.421072 14 12.144590 6.171362 44.421072 14 6.404302 2.857202 44.421072 14 14.058020 9.485522 44.421072 14 10.231160 9.485522 44.421072 14 4.490862 6.171362 44.421072 14 2.577432 2.857202 44.421072 14 8.317732 6.171362 44.421072 14 10.231160 2.857202 44.421072 14 6.404302 9.485522 46.764552 14 4.490862 6.171362 46.764552 14 10.231160 2.857202 46.764552 14 2.577432 2.857202 46.764552 14 12.144590 6.171362 46.764552 14 6.404302 2.857202 46.764552 14 8.317732 6.171362 46.764552 14 14.058020 9.485522 46.764552 14 10.231160 9.485522 46.764552 14 12.144590 3.961922 47.545692 14 6.404302 7.276082 47.545692 14 8.317732 3.961922 47.545692 14 14.058020 7.276082 47.545692 14 4.490862 3.961922 47.545692 14 10.231160 7.276082 47.545692 14 2.577432 0.647762 47.545692 14 6.404302 0.647762 47.545692 14 10.231160 0.647762 47.545692 6 8.228734 4.158897 19.465545 6 8.533523 3.503889 20.822584 6 8.376510 4.473963 22.009280 6 8.663854 3.843362 23.386140 6 8.485557 4.835620 24.551250 6 8.710118 4.223766 25.943043 6 5.862990 7.754434 19.244493 6 5.312340 8.519552 20.444957 6 5.932466 8.053205 21.763396 6 5.293893 8.733921 22.971425 6 5.967531 8.383325 24.297832 6 5.202424 8.974308 25.477519 6 12.196195 8.768661 18.454263 6 11.249384 8.788942 19.669082 6 11.791128 9.649398 20.816836 6 11.025243 9.471932 22.130269 6 5.731246 0.503872 23.225628 6 5.165176 0.136998 24.593407 6 4.180348 4.929836 32.032880 6 4.869867 5.199857 30.706093 6 4.089037 4.706774 29.493220 6 4.868700 4.919471 28.200284 6 4.032886 4.701323 26.940271 6 4.851842 5.007692 25.694274 6 12.458161 2.575848 24.613711 6 12.283002 2.857253 27.140390 6 12.756241 2.355900 28.502129 6 12.762020 2.402028 22.095208 6 1.784044 1.968280 23.466922 6 1.461930 2.106165 25.982456 6 14.018191 8.655337 34.327025 6 14.479323 8.923302 32.886442 6 13.582866 8.232670 31.852384 6 14.093188 8.415253 30.423697 6 13.155419 7.864592 29.344247 6 13.768258 8.036279 27.957106 1 14.057803 5.074097 0.530903 1 6.403369 5.069408 0.531271 1 10.226173 5.067965 0.531139 1 15.972563 8.386146 0.531337 1 8.318071 8.382465 0.531282 1 12.145206 8.383636 0.531340 1 12.137964 1.748732 0.531060 1 4.498518 1.749410 0.531003 1 8.318725 1.751133 0.531357 1 7.199160 4.545832 19.443903 1 8.915752 4.996166 19.269785 1 9.561479 3.102974 20.805273 1 7.865340 2.638175 20.966768 1 9.044540 5.342149 21.862241 1 7.348318 4.879683 22.009281 1 9.692909 3.442803 23.396116 1 7.994449 2.978048 23.538381 1 7.466082 5.254156 24.503606 1 9.169923 5.692321 24.419730 1 9.751596 3.905730 26.073835 1 8.050836 3.357610 26.105994 1 5.238001 9.328688 27.834886 1 6.957438 7.850524 19.189863 1 5.601720 6.687290 19.303587 1 15.696001 8.405604 20.483565 1 5.517972 9.595186 20.312929 1 5.824127 6.957580 21.861207 1 7.016881 8.260396 21.745387 1 15.707979 8.450058 23.024345 1 16.799186 9.828293 22.827334 1 7.009747 8.746735 24.303520 1 6.026661 7.287940 24.401579 1 15.657655 8.575065 25.494190 1 10.885744 0.125468 25.380545 1 5.791088 0.432377 26.880903 1 7.189359 -0.355171 18.529741 1 12.769725 7.836365 18.375602 1 11.078628 7.757064 20.020129 1 10.265309 9.180507 19.366148 1 12.857959 9.414867 20.989646 1 6.017621 0.767441 20.506009 1 11.161236 8.434160 22.485796 1 9.944089 9.596165 21.947012 1 5.421856 1.528496 22.949800 1 6.833660 0.516400 23.289956 1 11.274444 9.096373 24.917409 1 4.065390 0.109245 24.573923 1 12.143177 3.957491 49.049158 1 8.320861 3.958048 49.049022 1 14.061113 7.282008 49.048926 1 6.403426 7.278402 49.049224 1 4.492926 3.951164 49.049263 1 10.234357 7.280062 49.049178 1 2.578232 0.645599 49.048835 1 6.405971 0.645495 49.048792 1 10.227681 0.646860 49.048783 1 4.748184 5.283053 23.307907 1 3.193626 5.413149 32.100714 1 4.043664 3.855728 32.228426 1 5.859275 4.702729 30.709312 1 5.080076 6.277994 30.605920 1 3.843859 3.640229 29.625075 1 3.123056 5.231659 29.444491 1 5.754641 4.262541 28.180335 1 5.267669 5.947503 28.180063 1 3.138649 5.348511 26.973803 1 3.668852 3.663839 26.892525 1 5.586187 4.211190 25.513292 1 5.386557 5.957610 25.830008 1 11.712113 2.102838 21.949839 1 12.529575 3.677316 24.561169 1 11.387182 2.328345 24.494942 1 11.185138 2.754026 27.086575 1 12.493581 3.937028 27.055173 1 12.833862 3.495455 21.990406 1 2.838088 2.271782 23.578838 1 1.756092 0.868248 23.535046 1 2.555985 2.240405 26.043587 1 1.296264 1.022510 26.102460 1 2.366204 2.194474 28.490859 1 0.816852 1.390114 28.760055 1 1.613719 2.057665 19.733641 1 13.572240 7.323072 25.675978 1 12.968920 8.319058 34.344522 1 14.625913 7.877524 34.811963 1 15.526381 8.595655 32.782366 1 8.744674 0.063460 32.679436 1 13.487960 7.159636 32.091966 1 12.559360 8.638112 31.938734 1 15.081016 7.929987 30.325549 1 14.267954 9.491230 30.239245 1 12.183727 8.385734 29.396072 1 12.941416 6.796820 29.523753 1 14.729865 7.505337 27.895944 1 13.955574 9.101805 27.747679 1 14.088503 9.491680 13.759143 1 2.574169 2.912575 13.836274 1 3.393341 0.536093 15.092829 1 9.849005 2.330400 30.368812 1 8.979360 8.013704 32.418170 1 2.534141 1.465441 32.753317 1 10.996167 9.813588 33.996715 _______________________________________________________________________________ 61. Fig. S9a, d= 38.7, reformed SAM series l E=-1708.1130 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 8.402907 3.041239 18.296885 16 8.509780 5.322884 27.628309 16 5.215757 8.494792 17.818127 16 6.082499 8.539754 27.171676 16 11.227831 9.214993 17.012473 16 5.665979 1.269681 26.121059 16 5.227835 5.557660 34.340845 16 3.763393 5.109301 25.139810 16 12.410583 3.639026 30.386743 16 2.264817 1.605625 21.295827 16 8.365753 0.115798 36.340196 16 12.730519 7.585602 27.523173 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.404748 0.685666 8.333070 14 2.582509 0.720605 8.314497 14 10.227335 0.693256 8.316796 14 10.245585 7.301054 8.277535 14 6.367223 7.311495 8.268713 14 14.029233 7.298206 8.309661 14 8.315118 3.969543 8.282879 14 4.461499 3.986893 8.310438 14 12.187064 3.963523 8.302247 14 8.321388 1.791240 9.162588 14 4.510529 1.803324 9.184547 14 12.132385 1.779862 9.183343 14 12.128930 8.415726 9.138864 14 8.306091 8.418836 8.944966 14 15.937805 8.418071 9.072677 14 10.256963 5.067998 8.980545 14 6.391951 5.095348 9.007612 14 14.053741 5.113893 9.182962 14 8.341974 1.856850 11.554416 14 4.533401 1.864986 11.591664 14 12.111015 1.829244 11.589818 14 12.095521 8.435059 11.516335 14 8.298311 8.522600 11.243990 14 15.920195 8.439226 11.417279 14 10.250377 5.087352 11.289959 14 6.382135 5.159848 11.334671 14 14.029789 5.141639 11.593078 14 10.214330 3.011663 12.410379 14 2.574928 2.918255 12.332227 14 6.479780 3.042237 12.360016 14 12.037186 6.222158 12.303880 14 4.522677 6.265861 12.280033 14 8.349402 6.290662 11.923071 14 14.030832 9.553609 12.258422 14 6.365601 9.489641 12.198118 14 10.155723 9.543738 12.233934 14 9.294734 9.182367 14.396057 14 7.039256 8.427345 14.176706 14 8.735095 5.770434 14.144855 14 5.699697 6.240282 14.336533 14 11.198059 5.889541 14.509615 14 6.929118 4.173087 14.456997 14 10.379132 3.689099 14.836600 14 6.238885 7.593148 16.167933 14 8.414186 4.087808 16.363378 14 10.299814 7.640692 15.868637 14 8.325647 6.457435 16.417069 14 8.002162 4.540930 32.352441 14 8.950467 5.300692 29.766770 14 8.849546 6.398112 33.519117 14 10.635785 4.957090 32.915217 14 10.302384 3.670825 30.873973 14 2.513796 1.392963 35.268341 14 10.261178 4.123720 35.086153 14 7.019815 4.128088 34.588732 14 4.638755 0.694462 36.054093 14 8.502687 5.543579 35.745985 14 0.507629 0.261829 35.889261 14 10.860829 2.275235 36.293397 14 2.420257 3.545432 36.181236 14 5.910232 2.735217 36.228917 14 12.189775 5.118699 36.023445 14 4.469224 4.634702 36.265862 14 2.624701 2.903117 38.472135 14 6.519324 2.793433 38.478609 14 12.140223 6.014982 38.234230 14 4.582204 5.985796 38.236869 14 8.374651 6.134878 38.102320 14 14.108403 9.428263 38.429884 14 6.443007 9.573103 38.207118 14 10.297884 9.630241 38.241427 14 10.284440 2.750691 38.497466 14 6.472572 0.591883 39.260258 14 2.605041 0.655755 39.129215 14 10.290760 0.547352 39.269015 14 10.273986 7.314528 38.887074 14 6.454993 7.282486 38.896507 14 14.104048 7.125296 38.954370 14 8.403864 3.993915 39.114297 14 4.595018 3.884940 39.297692 14 12.162007 3.915013 39.292993 14 6.435531 0.632557 41.571988 14 2.599175 0.650297 41.484348 14 12.154522 3.957523 41.606354 14 10.249200 7.297359 41.337164 14 4.533597 3.959348 41.605548 14 8.358064 3.976452 41.477159 14 10.256600 0.602962 41.576956 14 14.087793 7.255523 41.381444 14 6.443493 7.274855 41.343943 14 14.080969 5.083180 42.303500 14 6.455210 5.097289 42.276078 14 10.244206 5.112754 42.272013 14 16.005407 8.322973 42.261763 14 4.511573 1.736107 42.316883 14 8.351179 1.762234 42.290757 14 12.165245 1.733536 42.315722 14 8.339090 8.368453 42.237879 14 12.168081 8.343303 42.249477 14 14.058020 5.066642 44.639940 14 6.404292 5.066642 44.639940 14 10.231160 5.066642 44.639940 14 15.971450 8.380802 44.639940 14 8.317732 8.380802 44.639940 14 12.144590 8.380802 44.639940 14 12.144590 1.752482 44.639940 14 4.490862 1.752482 44.639940 14 8.317732 1.752482 44.639940 14 6.404302 9.485522 45.421080 14 12.144590 6.171362 45.421080 14 6.404302 2.857202 45.421080 14 14.058020 9.485522 45.421080 14 10.231160 9.485522 45.421080 14 4.490862 6.171362 45.421080 14 2.577432 2.857202 45.421080 14 8.317732 6.171362 45.421080 14 10.231160 2.857202 45.421080 14 6.404302 9.485522 47.764560 14 4.490862 6.171362 47.764560 14 10.231160 2.857202 47.764560 14 2.577432 2.857202 47.764560 14 12.144590 6.171362 47.764560 14 6.404302 2.857202 47.764560 14 8.317732 6.171362 47.764560 14 14.058020 9.485522 47.764560 14 10.231160 9.485522 47.764560 14 12.144590 3.961922 48.545700 14 6.404302 7.276082 48.545700 14 8.317732 3.961922 48.545700 14 14.058020 7.276082 48.545700 14 4.490862 3.961922 48.545700 14 10.231160 7.276082 48.545700 14 2.577432 0.647762 48.545700 14 6.404302 0.647762 48.545700 14 10.231160 0.647762 48.545700 6 8.257728 4.290380 19.681753 6 8.541103 3.610316 21.039268 6 8.371672 4.532147 22.275771 6 8.655504 3.834325 23.633272 6 8.493549 4.753730 24.876631 6 8.786401 4.074447 26.229767 6 5.936111 7.743611 19.341341 6 5.366988 8.485722 20.550059 6 5.940809 7.993899 21.883588 6 5.295269 8.677591 23.092630 6 5.953124 8.320790 24.429662 6 5.222910 8.954988 25.609645 6 12.029479 8.813836 18.612822 6 11.113134 8.822255 19.851725 6 11.721908 9.635278 21.006640 6 11.026304 9.430693 22.356029 6 5.756871 0.456149 23.449549 6 5.224128 0.057179 24.824002 6 4.193320 4.845495 32.978471 6 4.851316 5.184564 31.647652 6 4.080691 4.757328 30.402627 6 4.888391 4.985312 29.122569 6 4.071601 4.742337 27.849302 6 4.887193 5.001836 26.584907 6 12.444209 2.625146 25.108862 6 12.218008 2.954098 27.638287 6 12.648513 2.451490 29.015506 6 12.752319 2.414137 22.603063 6 1.778231 1.990902 23.978732 6 1.435546 2.202283 26.501342 6 13.865366 8.598034 35.259964 6 14.385395 8.924740 33.853337 6 13.572639 8.231633 32.754724 6 14.122926 8.476512 31.345679 6 13.214489 7.957358 30.222607 6 13.859305 8.145047 28.851200 1 14.057842 5.073422 0.530898 1 6.404752 5.069549 0.531249 1 10.225679 5.069204 0.531141 1 15.972964 8.387346 0.531313 1 8.317453 8.382841 0.531283 1 12.144688 8.384941 0.531319 1 12.139209 1.749536 0.531089 1 4.498040 1.749738 0.530994 1 8.318291 1.752329 0.531345 1 7.239720 4.706959 19.656080 1 8.970637 5.105674 19.483365 1 9.567871 3.207693 21.023546 1 7.871149 2.741222 21.146758 1 9.038069 5.406764 22.175042 1 7.343824 4.934381 22.288955 1 9.683316 3.429804 23.616515 1 7.985311 2.963812 23.739430 1 7.465163 5.152721 24.892265 1 9.155621 5.629123 24.766411 1 9.826092 3.728871 26.281038 1 8.116706 3.221740 26.408598 1 5.284354 9.267864 27.982654 1 7.030845 7.840540 19.295046 1 5.677355 6.675098 19.369658 1 15.748445 8.382319 20.552537 1 5.585390 9.561771 20.443636 1 5.806038 6.900813 21.969064 1 7.028273 8.178955 21.895979 1 15.705557 8.410461 23.135574 1 16.814170 9.771720 22.953914 1 7.008008 8.645878 24.425990 1 5.968237 7.225073 24.556925 1 15.669047 8.584054 25.655958 1 10.936699 0.106293 25.499815 1 5.903674 0.353855 27.089918 1 7.022192 -0.309062 18.685086 1 12.602589 7.882553 18.514271 1 10.922342 7.785755 20.178585 1 10.130657 9.249501 19.592730 1 12.792649 9.381361 21.113522 1 5.949780 0.762308 20.731364 1 11.199662 8.392954 22.693358 1 9.936093 9.536043 22.230421 1 5.424715 1.479556 23.199246 1 6.860013 0.487163 23.489078 1 11.389392 9.035217 25.137588 1 4.128645 -0.047423 24.799996 1 12.143222 3.957963 50.049124 1 8.319114 3.957888 50.049050 1 14.061083 7.284493 50.048920 1 6.402230 7.279516 50.049376 1 4.494206 3.952676 50.049126 1 10.235362 7.281697 50.049288 1 2.578940 0.643666 50.048827 1 6.407407 0.646371 50.048740 1 10.227233 0.646083 50.048753 1 4.713987 5.204026 24.183878 1 3.198173 5.299997 33.099607 1 4.093994 3.762118 33.144429 1 5.836743 4.682521 31.615971 1 5.074926 6.263214 31.608471 1 3.809161 3.692016 30.488531 1 3.125132 5.300408 30.344728 1 5.780061 4.336476 29.121985 1 5.278971 6.017381 29.104251 1 3.179784 5.393625 27.860721 1 3.697008 3.706626 27.831012 1 5.602162 4.187372 26.410488 1 5.436499 5.948357 26.675426 1 11.697419 2.125615 22.476436 1 12.507512 3.723814 25.019372 1 11.377329 2.365034 24.981233 1 11.123534 2.854137 27.552369 1 12.430080 4.033243 27.559105 1 12.830323 3.505914 22.490515 1 2.834412 2.287674 24.091456 1 1.743657 0.891638 24.062020 1 2.523608 2.373270 26.571269 1 1.297289 1.115516 26.629033 1 2.251111 2.250770 29.030103 1 0.668822 1.506377 29.277788 1 1.584580 2.089433 20.234388 1 13.667283 7.466088 26.553483 1 12.785244 8.388510 35.244432 1 14.372639 7.725597 35.699420 1 15.455364 8.661935 33.793738 1 8.601990 0.073130 33.689048 1 13.516569 7.146214 32.948428 1 12.529494 8.588512 32.811572 1 15.116661 8.002412 31.257997 1 14.291114 9.558031 31.201147 1 12.245242 8.485059 30.256720 1 12.983334 6.889299 30.375938 1 14.785171 7.557737 28.781240 1 14.114711 9.203838 28.687692 1 14.082170 9.489845 13.760308 1 2.569547 2.921934 13.835595 1 3.442057 0.574266 15.082103 1 9.886871 2.225083 30.987204 1 8.770531 7.833209 33.089466 1 2.621248 1.439192 33.771538 1 11.014499 9.719748 35.051131 _______________________________________________________________________________ 62. Fig. S9a, d= 39.7, reformed SAM series l E=-1707.1496 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 8.434029 3.106185 18.481112 16 8.512866 5.082146 27.969565 16 5.204454 8.396244 17.887673 16 5.941148 8.508895 27.246762 16 11.370086 9.056216 17.098306 16 5.806826 1.030157 26.166266 16 5.160132 5.592080 35.347484 16 3.734152 5.100307 26.119212 16 12.303770 3.706373 30.954598 16 2.180231 1.591024 21.870134 16 8.332549 0.101686 37.288023 16 12.764513 7.769617 28.348606 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.410343 0.679938 8.335851 14 2.589235 0.711149 8.321766 14 10.233482 0.687831 8.321012 14 10.250933 7.296482 8.281426 14 6.377610 7.306249 8.274679 14 14.037585 7.295228 8.314160 14 8.322025 3.966394 8.286642 14 4.468284 3.982003 8.315261 14 12.191179 3.959344 8.306056 14 8.326342 1.787342 9.166575 14 4.517463 1.797703 9.191251 14 12.139291 1.773113 9.187345 14 12.135281 8.409254 9.145490 14 8.314704 8.410459 8.967884 14 15.949122 8.412333 9.082522 14 10.263149 5.064317 8.990299 14 6.400178 5.088708 9.020745 14 14.060247 5.109538 9.187264 14 8.346913 1.847066 11.562458 14 4.544417 1.856288 11.604037 14 12.120515 1.816553 11.595170 14 12.106451 8.422758 11.527032 14 8.312113 8.500398 11.274689 14 15.938048 8.429705 11.430470 14 10.260915 5.072079 11.304367 14 6.395866 5.145380 11.355536 14 14.043179 5.133955 11.602779 14 10.224014 2.994860 12.420687 14 2.581808 2.908774 12.336848 14 6.490368 3.029955 12.392273 14 12.047393 6.207753 12.315794 14 4.538959 6.256885 12.299540 14 8.364223 6.268154 11.961487 14 14.042892 9.542060 12.262026 14 6.382163 9.481135 12.219201 14 10.170566 9.534164 12.255657 14 9.322300 9.165221 14.430527 14 7.047243 8.439326 14.217985 14 8.766687 5.739574 14.184788 14 5.735962 6.240607 14.352125 14 11.229797 5.851578 14.533603 14 6.966272 4.156723 14.510434 14 10.373502 3.667338 14.870314 14 6.250277 7.575836 16.204525 14 8.425701 4.090354 16.490863 14 10.332619 7.611076 15.887542 14 8.345736 6.455525 16.446497 14 7.721114 4.243063 33.339704 14 8.830005 5.185569 30.123644 14 8.571330 6.226573 34.303603 14 10.114741 4.588372 33.663080 14 10.209958 3.620301 31.482271 14 2.493962 1.376771 36.248070 14 10.308387 4.150099 35.954455 14 6.939467 4.122111 35.580591 14 4.606594 0.676942 37.039725 14 8.493817 5.524532 36.625297 14 0.487196 0.285346 36.892058 14 10.865349 2.319531 37.244866 14 2.401354 3.516088 37.183247 14 5.850272 2.730994 37.215954 14 12.187251 5.097015 36.998726 14 4.428908 4.639709 37.256237 14 2.606976 2.896679 39.471635 14 6.493342 2.786143 39.451850 14 12.122707 6.003555 39.207930 14 4.562242 5.981840 39.223851 14 8.380518 6.120666 39.025265 14 14.082854 9.416851 39.378863 14 6.422892 9.562120 39.195138 14 10.275906 9.612541 39.220989 14 10.269896 2.750761 39.452781 14 6.456393 0.581782 40.230811 14 2.589768 0.643393 40.123088 14 10.260480 0.546464 40.233974 14 10.259765 7.299389 39.868533 14 6.455237 7.265818 39.851840 14 14.083411 7.120897 39.935359 14 8.389060 3.988100 40.075100 14 4.582253 3.883941 40.292460 14 12.139637 3.911400 40.283156 14 6.429602 0.626189 42.549123 14 2.590879 0.644317 42.478345 14 12.139847 3.952123 42.597232 14 10.240827 7.288247 42.325340 14 4.518782 3.954676 42.598202 14 8.344087 3.970498 42.449933 14 10.244935 0.599937 42.552273 14 14.075486 7.254070 42.365875 14 6.436248 7.265202 42.318778 14 14.068181 5.079662 43.295843 14 6.443882 5.091142 43.267062 14 10.227852 5.104288 43.267530 14 15.998098 8.319123 43.244513 14 4.506223 1.730743 43.306063 14 8.342500 1.759298 43.278375 14 12.154870 1.726355 43.305086 14 8.329079 8.361379 43.226427 14 12.158117 8.340023 43.242024 14 14.058020 5.066642 45.639940 14 6.404292 5.066642 45.639940 14 10.231160 5.066642 45.639940 14 15.971450 8.380802 45.639940 14 8.317732 8.380802 45.639940 14 12.144590 8.380802 45.639940 14 12.144590 1.752482 45.639940 14 4.490862 1.752482 45.639940 14 8.317732 1.752482 45.639940 14 6.404302 9.485522 46.421080 14 12.144590 6.171362 46.421080 14 6.404302 2.857202 46.421080 14 14.058020 9.485522 46.421080 14 10.231160 9.485522 46.421080 14 4.490862 6.171362 46.421080 14 2.577432 2.857202 46.421080 14 8.317732 6.171362 46.421080 14 10.231160 2.857202 46.421080 14 6.404302 9.485522 48.764560 14 4.490862 6.171362 48.764560 14 10.231160 2.857202 48.764560 14 2.577432 2.857202 48.764560 14 12.144590 6.171362 48.764560 14 6.404302 2.857202 48.764560 14 8.317732 6.171362 48.764560 14 14.058020 9.485522 48.764560 14 10.231160 9.485522 48.764560 14 12.144590 3.961922 49.545700 14 6.404302 7.276082 49.545700 14 8.317732 3.961922 49.545700 14 14.058020 7.276082 49.545700 14 4.490862 3.961922 49.545700 14 10.231160 7.276082 49.545700 14 2.577432 0.647762 49.545700 14 6.404302 0.647762 49.545700 14 10.231160 0.647762 49.545700 6 8.285962 4.321100 19.915863 6 8.543607 3.599018 21.264444 6 8.357220 4.482520 22.538609 6 8.634939 3.747938 23.883927 6 8.445559 4.618990 25.163822 6 8.773781 3.897666 26.492231 6 6.030564 7.724901 19.396649 6 5.411343 8.415928 20.612661 6 5.994935 7.947926 21.950719 6 5.311913 8.626219 23.141831 6 5.910042 8.258732 24.503324 6 5.146463 8.918454 25.649550 6 12.050663 8.414727 18.681324 6 11.116932 8.540625 19.905140 6 11.778358 9.287358 21.073114 6 11.018986 9.186149 22.402055 6 5.843498 0.153530 23.499669 6 10.953538 9.822432 24.863705 6 4.167724 4.884356 33.947483 6 4.671214 5.484362 32.637782 6 4.009986 4.884330 31.395802 6 4.804655 5.135406 30.106408 6 4.006853 4.800620 28.841280 6 4.844689 4.924515 27.569054 6 12.408087 2.687677 25.674715 6 12.174473 3.057228 28.192443 6 12.534197 2.519033 29.580295 6 12.695555 2.435560 23.174975 6 1.733491 2.032031 24.552741 6 1.377844 2.266172 27.075009 6 13.791716 8.613636 36.176015 6 14.190735 9.037227 34.756603 6 13.466469 8.254939 33.655643 6 13.944512 8.649396 32.248142 6 13.114932 8.072823 31.092137 6 13.816374 8.301790 29.754606 1 14.058330 5.073007 0.531003 1 6.405384 5.068567 0.531312 1 10.227550 5.068434 0.531198 1 15.972572 8.384979 0.531366 1 8.317109 8.381782 0.531332 1 12.145978 8.384145 0.531399 1 12.139335 1.749087 0.531147 1 4.498550 1.748687 0.531067 1 8.317653 1.752510 0.531401 1 7.272390 4.744592 19.887797 1 9.008667 5.134278 19.751408 1 9.567985 3.191072 21.256338 1 7.866881 2.731969 21.335729 1 9.018805 5.365171 22.469464 1 7.326524 4.877571 22.553240 1 9.667865 3.361855 23.868610 1 7.977911 2.864376 23.957285 1 7.404681 4.979122 25.205216 1 9.077244 5.520063 25.086550 1 9.819200 3.566794 26.519998 1 8.118918 3.027922 26.653364 1 16.560981 9.200980 28.026827 1 7.109548 7.924690 19.330811 1 5.872728 6.638097 19.432775 1 15.800775 8.244436 20.606091 1 5.557571 9.505787 20.518891 1 5.891968 6.853307 22.042669 1 7.074789 8.168820 21.975524 1 15.717843 8.371852 23.140754 1 16.849860 9.720210 23.009665 1 6.971730 8.561014 24.537291 1 5.894726 7.163756 24.640721 1 15.588410 8.559265 25.665646 1 10.881425 0.068523 25.525651 1 6.192795 0.078112 27.057814 1 12.941440 9.046539 18.818421 1 12.410018 7.388539 18.528885 1 10.805029 7.533382 20.232764 1 10.193366 9.067144 19.616579 1 12.804085 8.904793 21.222012 1 6.149435 0.407328 20.791679 1 11.044440 8.137144 22.750920 1 9.954194 9.432472 22.244212 1 5.673686 1.209116 23.222103 1 6.937335 0.027929 23.580627 1 11.181991 8.802384 25.200462 1 9.857318 9.912767 24.807424 1 12.143562 3.956490 51.049165 1 8.318373 3.955974 51.049118 1 14.059975 7.285537 51.048979 1 6.402522 7.279464 51.049432 1 4.492747 3.954644 51.049169 1 10.234374 7.281381 51.049396 1 2.578143 0.644367 51.048885 1 6.409053 0.645665 51.048842 1 10.228431 0.646812 51.048871 1 4.692834 5.065069 25.164746 1 3.116347 5.123283 34.160293 1 4.283738 3.789268 33.971388 1 5.759113 5.312624 32.576845 1 4.542044 6.578472 32.659165 1 3.891703 3.794457 31.532892 1 14.470100 5.276642 31.288964 1 5.738921 4.548699 30.132409 1 5.125027 6.191237 30.058982 1 3.130077 5.468155 28.785436 1 3.602595 3.777431 28.910031 1 5.474155 4.037572 27.422464 1 5.484752 5.815773 27.608698 1 11.635686 2.158302 23.068820 1 12.488490 3.784794 25.579052 1 11.340309 2.439852 25.540746 1 11.077720 3.032859 28.080680 1 12.459787 4.119456 28.128322 1 12.784760 3.524190 23.040025 1 2.793897 2.319494 24.653628 1 1.691035 0.932879 24.655534 1 2.468935 2.408867 27.153592 1 1.199044 1.185873 27.207653 1 2.124485 2.264942 29.623846 1 11.981091 1.596326 29.812987 1 1.520806 2.104553 20.805406 1 13.772251 7.522068 27.477477 1 12.724340 8.353816 36.229273 1 14.373938 7.749997 36.527125 1 15.286709 8.948213 34.650132 1 8.225784 0.166849 34.622621 1 13.603870 7.169624 33.797385 1 12.379818 8.431528 33.744842 1 14.995887 8.333966 32.130714 1 13.955898 9.751890 32.165877 1 12.117393 8.539384 31.083578 1 12.944467 6.992212 31.233796 1 14.746363 7.721858 29.713469 1 14.069667 9.365471 29.632856 1 14.086511 9.483799 13.768320 1 2.574527 2.908521 13.843433 1 3.487724 0.546201 15.141366 1 9.846370 2.159471 31.579297 1 8.552093 7.651883 33.835980 1 2.603753 1.436734 34.746925 1 11.002361 9.725684 36.021162 _______________________________________________________________________________ 63. Fig. S9a, d= 40.7, reformed SAM series l E=-1706.3476 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 8.362950 3.144491 18.586888 16 9.014522 5.042049 28.038983 16 5.155790 8.295320 17.840139 16 5.947534 8.453203 27.132350 16 11.430588 8.880096 17.129427 16 6.041482 0.791331 26.028016 16 5.119705 5.585771 36.482519 16 3.769427 5.093961 27.323115 16 11.716773 4.346898 31.118773 16 2.298880 1.524540 22.591105 16 8.262424 0.179450 38.335091 16 12.872200 7.936329 29.334754 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.414083 0.674270 8.327581 14 2.590908 0.698810 8.316035 14 10.235985 0.684019 8.313435 14 10.251236 7.296095 8.275794 14 6.379090 7.295611 8.270850 14 14.041421 7.291428 8.308252 14 8.323357 3.961820 8.278471 14 4.470324 3.971224 8.307614 14 12.196050 3.957472 8.296550 14 8.327846 1.782310 9.152284 14 4.519539 1.785516 9.179012 14 12.143775 1.770215 9.169286 14 12.137879 8.404741 9.134225 14 8.312675 8.398601 8.971033 14 15.954255 8.408409 9.070935 14 10.265092 5.063119 8.971080 14 6.401481 5.078043 9.012228 14 14.066351 5.105476 9.174495 14 8.346186 1.842036 11.543305 14 4.544124 1.839916 11.585797 14 12.127758 1.812861 11.569095 14 12.109648 8.418158 11.512999 14 8.311286 8.481772 11.276026 14 15.945017 8.425981 11.415577 14 10.258903 5.070652 11.279215 14 6.395054 5.128346 11.345900 14 14.047477 5.129538 11.584132 14 10.230212 2.988442 12.381869 14 2.588067 2.903014 12.310011 14 6.484829 3.011251 12.380108 14 12.048598 6.198894 12.291350 14 4.541821 6.252802 12.276001 14 8.363090 6.246166 11.967219 14 14.048318 9.536792 12.242799 14 6.385541 9.481760 12.208710 14 10.172162 9.520717 12.246785 14 9.333607 9.140618 14.422002 14 7.048395 8.448000 14.207293 14 8.784202 5.681006 14.176164 14 5.767720 6.232846 14.304450 14 11.257875 5.797539 14.515048 14 6.970873 4.126485 14.510675 14 10.348328 3.634388 14.834984 14 6.256497 7.538697 16.171191 14 8.397268 4.063505 16.556207 14 10.333450 7.554912 15.847087 14 8.347016 6.421685 16.429464 14 7.472915 4.009748 34.365892 14 9.740267 5.291792 30.161491 14 8.360602 6.040514 35.245322 14 9.877100 4.416333 34.571069 14 9.777593 3.779790 32.282732 14 2.448450 1.358454 37.246908 14 10.271419 4.077397 36.889917 14 6.853914 4.047613 36.652391 14 4.543555 0.647660 38.079635 14 8.454107 5.446078 37.592095 14 0.464411 0.221965 37.883027 14 10.798205 2.243517 38.216762 14 2.337880 3.500078 38.184826 14 5.779255 2.694316 38.288985 14 12.133596 5.077234 37.944045 14 4.366338 4.607780 38.348246 14 2.585810 2.904987 40.472690 14 6.461217 2.778062 40.514686 14 12.084573 5.987506 40.165020 14 4.539452 5.978897 40.275139 14 8.365435 6.100857 39.983656 14 14.058683 9.408696 40.402924 14 6.404574 9.555797 40.207593 14 10.250494 9.597886 40.265848 14 10.247530 2.736917 40.438558 14 6.433777 0.568451 41.264684 14 2.568976 0.652256 41.145641 14 10.240888 0.538255 41.240312 14 10.230737 7.272111 40.869057 14 6.453718 7.247593 40.857828 14 14.043749 7.104348 40.944484 14 8.374024 3.986170 41.072084 14 4.550173 3.889155 41.333411 14 12.112712 3.911812 41.262048 14 6.407902 0.605128 43.580495 14 2.575083 0.620779 43.493933 14 12.112869 3.937629 43.578207 14 10.227364 7.270960 43.321570 14 4.496463 3.942683 43.631857 14 8.325972 3.969669 43.453853 14 10.228268 0.586245 43.560765 14 14.048667 7.227974 43.371825 14 6.428505 7.257218 43.318435 14 14.038821 5.055326 44.291370 14 6.426161 5.084072 44.275226 14 10.212063 5.093674 44.277409 14 15.980994 8.295714 44.250023 14 4.481858 1.718737 44.306350 14 8.324675 1.756641 44.284948 14 12.143337 1.718445 44.298973 14 8.323640 8.339545 44.237408 14 12.138703 8.314093 44.263372 14 14.058020 5.066642 46.639940 14 6.404292 5.066642 46.639940 14 10.231160 5.066642 46.639940 14 15.971450 8.380802 46.639940 14 8.317732 8.380802 46.639940 14 12.144590 8.380802 46.639940 14 12.144590 1.752482 46.639940 14 4.490862 1.752482 46.639940 14 8.317732 1.752482 46.639940 14 6.404302 9.485522 47.421080 14 12.144590 6.171362 47.421080 14 6.404302 2.857202 47.421080 14 14.058020 9.485522 47.421080 14 10.231160 9.485522 47.421080 14 4.490862 6.171362 47.421080 14 2.577432 2.857202 47.421080 14 8.317732 6.171362 47.421080 14 10.231160 2.857202 47.421080 14 6.404302 9.485522 49.764560 14 4.490862 6.171362 49.764560 14 10.231160 2.857202 49.764560 14 2.577432 2.857202 49.764560 14 12.144590 6.171362 49.764560 14 6.404302 2.857202 49.764560 14 8.317732 6.171362 49.764560 14 14.058020 9.485522 49.764560 14 10.231160 9.485522 49.764560 14 12.144590 3.961922 50.545700 14 6.404302 7.276082 50.545700 14 8.317732 3.961922 50.545700 14 14.058020 7.276082 50.545700 14 4.490862 3.961922 50.545700 14 10.231160 7.276082 50.545700 14 2.577432 0.647762 50.545700 14 6.404302 0.647762 50.545700 14 10.231160 0.647762 50.545700 6 8.281961 4.333536 20.053843 6 8.529408 3.561310 21.375564 6 8.361266 4.418941 22.660561 6 8.617924 3.666608 23.990106 6 8.471890 4.555595 25.259773 6 8.733326 3.817825 26.595308 6 6.045830 7.720372 19.345099 6 5.389613 8.392661 20.543871 6 5.975248 7.926158 21.873219 6 5.267765 8.577201 23.059305 6 5.870326 8.186047 24.404422 6 5.093715 8.807001 25.557697 6 11.979739 7.998418 18.641862 6 11.093489 8.223696 19.881845 6 11.830836 8.953659 21.010338 6 11.056622 8.961734 22.324224 6 11.734374 9.789521 23.415472 6 11.038078 9.635374 24.764094 6 4.079310 4.898314 35.127148 6 4.490082 5.570356 33.826027 6 3.958129 4.865953 32.582818 6 4.714322 5.326468 31.336074 6 3.987738 4.937210 30.050984 6 4.831837 5.191775 28.809851 6 12.479507 2.650348 26.334063 6 12.114805 3.185574 28.708463 6 12.244589 2.868000 30.183637 6 12.789945 2.354330 23.881239 6 1.832349 1.977885 25.259782 6 1.368349 2.259397 27.762577 6 13.774456 8.731939 37.164696 6 14.071862 9.246372 35.757694 6 13.441420 8.371216 34.671670 6 13.856764 8.846813 33.282982 6 13.105251 8.192177 32.122948 6 13.781051 8.558936 30.802553 1 14.057976 5.072448 0.531036 1 6.404314 5.069202 0.531314 1 10.228661 5.068541 0.531194 1 15.972840 8.383944 0.531382 1 8.316331 8.381564 0.531332 1 12.146493 8.383610 0.531380 1 12.139270 1.749320 0.531162 1 4.497471 1.750642 0.531045 1 8.317766 1.753228 0.531411 1 7.281260 4.790811 20.063370 1 9.025950 5.129069 19.914208 1 9.548546 3.137128 21.357784 1 7.838999 2.706926 21.427940 1 9.034634 5.293384 22.613686 1 7.334255 4.833602 22.684423 1 9.645599 3.249770 23.972617 1 7.942205 2.794650 24.058052 1 7.455867 4.987461 25.271879 1 9.166742 5.405344 25.170632 1 9.611889 3.164777 26.506158 1 7.870585 3.206626 26.883320 1 16.469536 8.963999 27.934785 1 7.109149 7.988292 19.273003 1 5.962725 6.626285 19.418338 1 15.785927 8.189331 20.530417 1 5.500983 9.487342 20.458096 1 5.893144 6.827203 21.954872 1 7.050678 8.167029 21.916241 1 15.676092 8.312145 23.038299 1 16.800357 9.674377 22.944868 1 6.924889 8.511494 24.436147 1 5.880346 7.087048 24.509355 1 15.557172 8.392841 25.601460 1 10.760440 -0.046646 25.419038 1 11.787876 9.851991 27.053153 1 12.988398 8.406279 18.819487 1 12.103765 6.930848 18.409264 1 10.730555 7.251689 20.262142 1 10.193736 8.799354 19.608894 1 12.812599 8.475393 21.175058 1 6.307081 0.046544 20.692647 1 10.936961 7.919138 22.675986 1 10.035722 9.344437 22.155918 1 5.993362 0.910381 23.112879 1 12.791556 9.496137 23.514388 1 11.123992 8.598222 25.121078 1 9.968830 9.870767 24.668250 1 12.145209 3.960584 52.049409 1 8.318860 3.960672 52.049202 1 14.058499 7.280178 52.049037 1 6.400938 7.271736 52.049288 1 4.488462 3.961177 52.049391 1 10.232413 7.275310 52.049352 1 2.578188 0.645561 52.048976 1 6.407056 0.642974 52.048839 1 10.227609 0.645161 52.048852 1 4.738943 5.366577 26.426663 1 3.037803 5.082795 35.421255 1 4.245960 3.808212 35.081427 1 5.590210 5.572593 33.772213 1 4.179332 6.629174 33.833513 1 4.086237 3.773073 32.695864 1 14.359571 5.045747 32.462776 1 5.732734 4.899847 31.356731 1 4.847587 6.420144 31.366844 1 14.524247 5.508380 29.996291 1 3.706401 3.873473 30.096679 1 5.640567 4.448750 28.730274 1 5.288934 6.188692 28.831920 1 11.737043 2.046891 23.783497 1 12.564450 3.748727 26.236627 1 11.412036 2.417537 26.174215 1 11.037382 3.204313 28.468832 1 12.464497 4.217850 28.532079 1 12.843834 3.444534 23.741465 1 2.888026 2.280186 25.373315 1 1.795759 0.883888 25.399172 1 2.455264 2.360813 27.910685 1 1.107146 1.203245 27.945462 1 1.803636 2.699725 30.506364 1 11.616257 2.028087 30.505563 1 1.630967 2.012508 21.526606 1 13.949176 7.553199 28.615866 1 12.727645 8.392648 37.244122 1 14.433940 7.893466 37.438951 1 15.164338 9.314271 35.618756 1 7.943631 0.331941 35.649076 1 13.736374 7.317892 34.815899 1 12.344564 8.397921 34.774897 1 14.939485 8.667703 33.154011 1 13.728261 9.941051 33.219419 1 12.053537 8.526868 32.120743 1 13.079599 7.096895 32.232650 1 14.791820 8.127010 30.780971 1 13.883565 9.651983 30.726610 1 14.098468 9.474385 13.746659 1 2.581629 2.900058 13.815204 1 3.527089 0.514152 15.150545 1 9.979242 2.277779 32.194669 1 8.246125 7.434445 34.710992 1 2.557989 1.361272 35.739961 1 10.914170 9.673527 37.065135 _______________________________________________________________________________ 64. Fig. S9a, d= 41.2, reformed SAM series l E=-1706.1235 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 8.329074 3.122485 18.669341 16 8.605467 4.906458 28.219366 16 5.170790 8.365097 17.857903 16 5.978505 8.425918 27.180500 16 11.513153 8.801361 17.175735 16 6.233292 0.654516 26.030973 16 5.116265 5.558212 36.929418 16 3.855823 5.135221 27.681592 16 11.246670 4.422235 31.139667 16 2.390415 1.371186 22.735924 16 8.246382 0.114906 38.829048 16 12.767240 7.950988 29.812056 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.404699 0.675103 8.332671 14 2.583229 0.701988 8.321511 14 10.225855 0.681722 8.316581 14 10.244282 7.293432 8.278808 14 6.375697 7.297965 8.274493 14 14.032098 7.290549 8.312211 14 8.312796 3.958162 8.282703 14 4.461602 3.973614 8.311705 14 12.184772 3.955321 8.305354 14 8.318183 1.779288 9.161540 14 4.510021 1.787952 9.187412 14 12.131127 1.765910 9.179087 14 12.129040 8.404747 9.140311 14 8.308767 8.401601 8.980097 14 15.944977 8.405593 9.080211 14 10.253218 5.059083 8.985103 14 6.391776 5.079020 9.021432 14 14.056229 5.104824 9.183704 14 8.332432 1.838310 11.554485 14 4.532904 1.840293 11.600188 14 12.110268 1.805861 11.582357 14 12.095838 8.412249 11.521320 14 8.303887 8.476830 11.293386 14 15.932442 8.422360 11.424443 14 10.247044 5.062372 11.296682 14 6.384803 5.131709 11.358992 14 14.038189 5.127796 11.598619 14 10.213840 2.980542 12.406442 14 2.567651 2.901226 12.348230 14 6.472452 3.013973 12.394446 14 12.036962 6.193060 12.309976 14 4.530021 6.250956 12.298432 14 8.352570 6.243827 11.989028 14 14.031345 9.532951 12.259290 14 6.375826 9.479492 12.221698 14 10.160528 9.521420 12.267849 14 9.332695 9.132624 14.450340 14 7.042428 8.444421 14.225256 14 8.765976 5.673646 14.208347 14 5.759736 6.238988 14.331225 14 11.239830 5.781204 14.534261 14 6.955730 4.119332 14.545046 14 10.320478 3.626393 14.864026 14 6.250061 7.553998 16.191874 14 8.375559 4.054611 16.632399 14 10.339781 7.544615 15.880195 14 8.334657 6.423044 16.464012 14 7.588089 4.272613 34.938630 14 9.363152 5.249855 30.262706 14 8.419629 6.262452 35.931325 14 10.154169 4.880089 35.144314 14 9.296056 4.000282 33.044536 14 2.455368 1.343442 37.767680 14 10.211732 4.186378 37.442526 14 6.880629 4.056531 37.229616 14 4.565998 0.638697 38.566660 14 8.412747 5.521760 38.209669 14 0.413604 0.312947 38.417190 14 10.786336 2.358813 38.762529 14 2.351776 3.487397 38.727428 14 5.778369 2.696629 38.838209 14 12.146314 5.082989 38.494832 14 4.383231 4.619197 38.831935 14 2.572898 2.901387 41.006953 14 6.459062 2.782972 41.044629 14 12.095815 5.981760 40.703346 14 4.523368 5.965654 40.766599 14 8.320886 6.123480 40.560635 14 14.043519 9.408255 40.931019 14 6.375789 9.558098 40.704133 14 10.244767 9.590157 40.748479 14 10.214214 2.753554 40.985106 14 6.424906 0.569846 41.759552 14 2.550424 0.650011 41.638368 14 10.220746 0.546891 41.731328 14 10.231581 7.274139 41.362831 14 6.404528 7.254318 41.356661 14 14.043544 7.100615 41.468559 14 8.354138 4.000149 41.617633 14 4.545083 3.872163 41.842031 14 12.086940 3.899884 41.788859 14 6.406611 0.612378 44.076819 14 2.564858 0.640684 43.997017 14 12.114464 3.948288 44.096229 14 10.218971 7.273423 43.827037 14 4.492867 3.953327 44.136758 14 8.322239 3.985429 43.983508 14 10.222309 0.585758 44.055977 14 14.045157 7.237349 43.887513 14 6.423017 7.259867 43.824365 14 14.037631 5.087125 44.792550 14 6.423962 5.101190 44.781979 14 10.210163 5.107080 44.788592 14 15.969512 8.291972 44.755160 14 4.473294 1.724301 44.826717 14 8.325783 1.770928 44.796938 14 12.132318 1.723080 44.818626 14 8.318166 8.361119 44.746184 14 12.138437 8.314442 44.765978 14 14.058020 5.066642 47.139940 14 6.404292 5.066642 47.139940 14 10.231160 5.066642 47.139940 14 15.971450 8.380802 47.139940 14 8.317732 8.380802 47.139940 14 12.144590 8.380802 47.139940 14 12.144590 1.752482 47.139940 14 4.490862 1.752482 47.139940 14 8.317732 1.752482 47.139940 14 6.404302 9.485522 47.921080 14 12.144590 6.171362 47.921080 14 6.404302 2.857202 47.921080 14 14.058020 9.485522 47.921080 14 10.231160 9.485522 47.921080 14 4.490862 6.171362 47.921080 14 2.577432 2.857202 47.921080 14 8.317732 6.171362 47.921080 14 10.231160 2.857202 47.921080 14 6.404302 9.485522 50.264560 14 4.490862 6.171362 50.264560 14 10.231160 2.857202 50.264560 14 2.577432 2.857202 50.264560 14 12.144590 6.171362 50.264560 14 6.404302 2.857202 50.264560 14 8.317732 6.171362 50.264560 14 14.058020 9.485522 50.264560 14 10.231160 9.485522 50.264560 14 12.144590 3.961922 51.045700 14 6.404302 7.276082 51.045700 14 8.317732 3.961922 51.045700 14 14.058020 7.276082 51.045700 14 4.490862 3.961922 51.045700 14 10.231160 7.276082 51.045700 14 2.577432 0.647762 51.045700 14 6.404302 0.647762 51.045700 14 10.231160 0.647762 51.045700 6 8.282175 4.306127 20.142063 6 8.520727 3.569730 21.489169 6 8.408031 4.453786 22.748085 6 8.660648 3.719395 24.103877 6 8.629803 4.601758 25.378433 6 8.849085 3.817426 26.682548 6 6.035098 7.724271 19.363807 6 5.375514 8.369943 20.569318 6 5.983117 7.931171 21.903012 6 5.258272 8.576605 23.103397 6 5.863326 8.195228 24.458044 6 5.094252 8.803422 25.617629 6 11.980776 7.809784 18.652160 6 11.118700 8.063981 19.914115 6 11.827157 8.854515 21.013736 6 11.054734 8.880463 22.335948 6 11.748349 9.702703 23.434296 6 11.100624 9.546281 24.808363 6 4.088162 4.841182 35.569228 6 4.445637 5.547826 34.264600 6 3.882106 4.858345 33.018298 6 4.616232 5.338034 31.758271 6 3.971723 4.887532 30.439640 6 4.808564 5.314458 29.228467 6 12.585601 2.543144 26.490292 6 12.119874 3.281906 28.799498 6 12.056477 3.019867 30.296725 6 1.437549 2.199276 24.045315 6 1.937831 1.805961 25.435384 6 1.412475 2.267142 27.965985 6 13.778097 8.680293 37.664130 6 14.013803 9.274778 36.258000 6 13.415702 8.452162 35.104922 6 13.884652 8.937758 33.724732 6 13.205527 8.219226 32.547344 6 13.799076 8.594723 31.182095 1 14.057913 5.072696 0.530938 1 6.404775 5.069611 0.531221 1 10.227489 5.068897 0.531095 1 15.972302 8.384877 0.531296 1 8.316149 8.381576 0.531245 1 12.146118 8.384263 0.531281 1 12.139057 1.749544 0.531050 1 4.497309 1.750619 0.530945 1 8.317428 1.753192 0.531318 1 7.286160 4.780142 20.148014 1 9.036528 5.085609 19.984164 1 9.535963 3.099865 21.458411 1 7.809334 2.720213 21.565917 1 9.104581 5.302281 22.669870 1 7.393399 4.897982 22.788252 1 9.652505 3.218142 24.055510 1 7.920566 2.911382 24.223285 1 7.643765 5.129469 25.437719 1 9.390617 5.409815 25.300172 1 9.856049 3.385344 26.720319 1 8.115181 3.010644 26.782231 1 16.488336 8.874420 28.021474 1 7.103074 7.982926 19.291330 1 5.939869 6.628636 19.381948 1 15.778169 8.131525 20.560990 1 5.446826 9.465205 20.477727 1 5.935616 6.833803 21.998893 1 7.048732 8.212647 21.940577 1 15.671588 8.292424 23.075351 1 16.775775 9.673929 22.983708 1 6.911473 8.525996 24.487167 1 5.877242 7.100380 24.565980 1 15.553168 8.392283 25.683743 1 16.491754 9.900919 25.504941 1 11.658235 9.883015 27.150283 1 13.038674 8.077584 18.845531 1 11.977836 6.742991 18.357740 1 10.805458 7.082438 20.323637 1 10.192113 8.575904 19.615272 1 12.823118 8.415992 21.191189 1 6.271124 -0.051721 20.661575 1 10.926451 7.843882 22.695748 1 10.042192 9.280401 22.176157 1 6.002099 0.831638 23.148604 1 12.813689 9.409152 23.511851 1 11.154220 8.500018 25.144915 1 10.039676 9.841075 24.775651 1 12.141767 3.957938 52.549534 1 8.317161 3.956493 52.549063 1 14.059015 7.284772 52.548803 1 6.400868 7.277047 52.549189 1 4.492399 3.958256 52.549475 1 10.232261 7.279892 52.549190 1 2.577917 0.643512 52.548660 1 6.406690 0.646695 52.548772 1 10.227749 0.647372 52.548751 1 4.809861 5.680711 26.878482 1 3.041550 4.983239 35.872641 1 4.291056 3.757109 35.503840 1 5.552407 5.574963 34.179063 1 4.121438 6.600949 34.321112 1 4.002054 3.776557 33.114960 1 14.282430 5.059580 32.936618 1 5.662401 4.992768 31.800223 1 4.665422 6.443610 31.759541 1 14.441563 5.318103 30.363060 1 3.854364 3.790986 30.426537 1 5.733615 4.712038 29.149245 1 5.112283 6.372622 29.316263 1 11.851332 1.927295 23.941517 1 12.692174 3.628420 26.307069 1 11.525686 2.304279 26.312667 1 11.070171 3.340029 28.447436 1 12.534883 4.294010 28.644803 1 12.999295 3.292097 23.917370 1 3.005567 2.062660 25.543460 1 1.850200 0.712493 25.579016 1 2.490286 2.368149 28.161812 1 1.121964 1.242476 28.228499 1 1.573569 2.960757 30.765075 1 11.510942 2.088052 30.535325 1 1.722623 1.931025 21.680204 1 13.755712 7.513120 29.004038 1 12.760254 8.258887 37.766701 1 14.495224 7.876397 37.894377 1 15.107075 9.403509 36.136159 1 7.837118 0.346582 36.242892 1 13.672110 7.389227 35.232492 1 12.317155 8.500926 35.167319 1 14.980878 8.801090 33.657197 1 7.979406 0.081997 33.631918 1 12.123539 8.464507 32.555402 1 13.265318 7.126196 32.673189 1 14.805163 8.177387 31.071685 1 13.873663 9.687055 31.081196 1 14.079815 9.481837 13.755239 1 2.553268 2.895558 13.823510 1 3.525551 0.495515 15.194980 1 9.754118 2.552786 33.027400 1 8.105701 7.657859 35.489552 1 2.589842 1.416721 36.265246 1 10.943886 9.717988 37.538888 _______________________________________________________________________________ 65. Fig. S9a, d= 34.7, reformed SAM series m E=-1710.7022 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 8.575589 2.379939 17.224506 16 8.827528 6.082876 25.340530 16 4.910582 7.700344 17.590331 16 6.073052 8.876123 26.771770 16 11.760814 8.289306 16.920413 16 5.320423 1.380745 24.595238 16 4.984533 5.865261 30.615906 16 3.594976 5.024553 21.459309 16 12.856392 3.613738 27.995410 16 1.880475 1.492025 18.888072 16 8.449589 0.593958 32.458408 16 12.213694 6.667784 24.130009 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.421872 0.649247 8.310087 14 2.596571 0.688615 8.281994 14 10.244668 0.650902 8.306749 14 10.267847 7.283471 8.263446 14 6.397274 7.302503 8.258515 14 14.059567 7.273053 8.306151 14 8.321808 3.936951 8.262099 14 4.462226 3.945750 8.277017 14 12.184959 3.935240 8.287025 14 8.337677 1.750462 9.125535 14 4.518359 1.757317 9.126677 14 12.157986 1.736075 9.139519 14 12.156218 8.385953 9.126151 14 8.339371 8.402181 8.938595 14 15.970572 8.381428 9.097869 14 10.251450 5.051064 8.942371 14 6.390691 5.070052 8.915870 14 14.067010 5.071427 9.129552 14 8.379254 1.773409 11.496391 14 4.528202 1.779639 11.497992 14 12.169960 1.717755 11.515414 14 12.142961 8.383694 11.498245 14 8.360256 8.401684 11.234392 14 15.977749 8.366099 11.456169 14 10.343711 4.984847 11.241384 14 6.429952 5.083950 11.204897 14 14.100657 5.059151 11.503889 14 10.286247 2.897830 12.289392 14 2.600438 2.846773 12.273206 14 6.473302 2.951308 12.189906 14 12.135670 6.150269 12.203829 14 4.590164 6.151936 12.208620 14 8.426477 6.145037 11.827133 14 14.074330 9.489944 12.262296 14 6.455336 9.392476 12.201666 14 10.192912 9.478315 12.225145 14 9.469230 9.213133 14.463485 14 7.183615 8.608740 14.297552 14 7.715255 6.210608 14.012917 14 5.221747 5.751243 14.469447 14 11.145396 5.642026 14.256794 14 6.622076 3.904295 14.337738 14 10.592314 3.442818 14.581487 14 6.253993 7.271182 15.984689 14 8.544067 3.856208 15.672444 14 10.328361 7.350240 15.631050 14 8.378806 6.157995 16.298253 14 7.777956 5.767274 29.037986 14 9.403514 5.746394 27.366327 14 9.210165 6.864191 30.499457 14 11.128011 5.578931 30.151849 14 10.826765 4.141921 28.332747 14 2.521571 1.327177 31.325844 14 9.973317 4.024986 31.675562 14 6.837046 4.485448 30.881611 14 4.737482 0.613535 31.884785 14 8.337419 5.618206 32.262128 14 0.535077 0.097573 31.885870 14 10.466276 1.833524 32.345296 14 2.315896 3.473315 32.225249 14 5.681878 2.822377 32.278164 14 12.043271 4.993232 32.211628 14 4.258274 4.732093 32.403341 14 2.577455 2.914629 34.504180 14 6.451618 2.884602 34.484663 14 12.068158 6.135957 34.276415 14 4.489559 6.050472 34.342475 14 8.307865 6.180141 34.485301 14 14.116104 9.598276 34.553744 14 6.407576 9.574441 34.251910 14 10.253869 9.726018 34.172441 14 10.275242 2.762723 34.524206 14 6.394268 0.682053 35.250429 14 2.574017 0.665192 35.155345 14 10.326775 0.604389 35.380497 14 10.231917 7.443293 34.963821 14 6.357493 7.327285 35.037347 14 14.041678 7.248420 34.963174 14 8.378639 3.961136 35.233094 14 4.524181 3.928988 35.342722 14 12.137058 3.988671 35.275138 14 6.398943 0.650430 37.571366 14 2.568544 0.657011 37.502920 14 12.106169 3.983183 37.589942 14 10.223345 7.332640 37.381643 14 4.483405 3.966289 37.639228 14 8.322702 3.953648 37.560198 14 10.247555 0.612889 37.670143 14 14.036832 7.299782 37.399458 14 6.382244 7.289213 37.423294 14 14.034982 5.108570 38.293166 14 6.413622 5.097397 38.294965 14 10.204842 5.133985 38.287662 14 15.957318 8.327259 38.300181 14 4.474584 1.743055 38.322795 14 8.319293 1.748740 38.324654 14 12.159166 1.763816 38.327418 14 8.301363 8.382602 38.260679 14 12.131761 8.369235 38.278251 14 14.058020 5.066642 40.639940 14 6.404292 5.066642 40.639940 14 10.231160 5.066642 40.639940 14 15.971450 8.380802 40.639940 14 8.317732 8.380802 40.639940 14 12.144590 8.380802 40.639940 14 12.144590 1.752482 40.639940 14 4.490862 1.752482 40.639940 14 8.317732 1.752482 40.639940 14 6.404302 9.485522 41.421080 14 12.144590 6.171362 41.421080 14 6.404302 2.857202 41.421080 14 14.058020 9.485522 41.421080 14 10.231160 9.485522 41.421080 14 4.490862 6.171362 41.421080 14 2.577432 2.857202 41.421080 14 8.317732 6.171362 41.421080 14 10.231160 2.857202 41.421080 14 6.404302 9.485522 43.764560 14 4.490862 6.171362 43.764560 14 10.231160 2.857202 43.764560 14 2.577432 2.857202 43.764560 14 12.144590 6.171362 43.764560 14 6.404302 2.857202 43.764560 14 8.317732 6.171362 43.764560 14 14.058020 9.485522 43.764560 14 10.231160 9.485522 43.764560 14 12.144590 3.961922 44.545700 14 6.404302 7.276082 44.545700 14 8.317732 3.961922 44.545700 14 14.058020 7.276082 44.545700 14 4.490862 3.961922 44.545700 14 10.231160 7.276082 44.545700 14 2.577432 0.647762 44.545700 14 6.404302 0.647762 44.545700 14 10.231160 0.647762 44.545700 6 7.421147 3.083533 18.452192 6 7.837698 2.642516 19.859906 6 7.854796 3.817275 20.825475 6 8.251629 3.445468 22.247525 6 8.504469 4.697841 23.073417 6 8.689293 4.444267 24.559381 6 6.037416 7.880498 19.023629 6 5.230300 8.397918 20.207376 6 6.013846 8.294347 21.511445 6 5.231733 8.809273 22.716211 6 5.982990 8.645119 24.035861 6 16.713007 9.277468 25.201779 6 12.251867 6.971138 18.104206 6 11.487212 7.095032 19.419134 6 11.807611 8.384517 20.176777 6 10.865994 8.661404 21.346472 6 11.357744 9.806632 22.237374 6 4.753546 0.054122 23.477202 6 4.121627 5.046531 29.207098 6 4.612590 5.611264 27.884474 6 4.108593 4.853392 26.663639 6 4.847377 5.217819 25.378252 6 4.043914 4.800756 24.150542 6 4.792952 4.978550 22.838437 6 12.330913 2.594285 22.755321 6 12.390933 2.930815 25.296721 6 1.521761 2.442502 26.601717 6 12.402719 2.286884 20.228311 6 1.553596 1.936855 21.569065 6 1.455322 2.169812 24.090628 6 14.207581 9.094129 31.328263 6 14.094345 9.513160 29.868982 6 13.419332 8.423661 29.030110 6 13.561191 8.653403 27.527907 6 12.763805 7.671614 26.662215 6 13.254140 7.699610 25.220407 1 14.059391 5.075083 0.530903 1 6.406141 5.069415 0.531203 1 10.228028 5.068504 0.531145 1 15.971491 8.381299 0.531235 1 8.317797 8.377362 0.531173 1 12.146658 8.380236 0.531230 1 12.138009 1.750016 0.530831 1 4.496795 1.747462 0.530802 1 8.318373 1.751075 0.531248 1 6.387979 2.796640 18.212946 1 7.493879 4.181075 18.361052 1 8.851381 2.209325 19.824719 1 7.175235 1.843884 20.226450 1 8.556413 4.579945 20.439236 1 6.863208 4.304644 20.839395 1 9.160909 2.818899 22.226505 1 7.462941 2.830041 22.715084 1 7.658885 5.393632 22.941716 1 9.390237 5.228209 22.686030 1 9.603719 3.868586 24.758333 1 7.831330 3.894258 24.976133 1 16.773437 9.641234 27.567854 1 6.847635 8.581581 18.776356 1 6.473243 6.892903 19.244395 1 15.776557 7.819450 20.303577 1 16.418709 9.442960 20.013308 1 6.297470 7.240636 21.674589 1 6.966431 8.842521 21.419193 1 15.745331 8.277216 22.774422 1 16.462386 9.874014 22.560994 1 6.989561 9.086297 23.956852 1 6.157474 7.577090 24.238669 1 15.682442 8.899074 25.235095 1 10.923816 0.426650 25.080298 1 6.495074 0.809817 24.940453 1 13.335857 7.103888 18.255278 1 12.104451 5.991397 17.625369 1 11.730547 6.223073 20.054173 1 10.405129 7.039201 19.209300 1 12.850303 8.329613 20.541699 1 11.771558 9.232919 19.471721 1 10.763380 7.756400 21.968202 1 9.857655 8.894502 20.960957 1 5.657690 0.806286 21.666838 1 12.394546 9.592230 22.550829 1 10.413905 9.058158 24.045595 1 3.732944 0.357971 23.198701 1 12.142457 3.957831 46.048992 1 8.318784 3.958553 46.048962 1 14.058365 7.280581 46.048982 1 6.400806 7.283357 46.049015 1 4.492054 3.954758 46.049164 1 10.231655 7.280682 46.049130 1 2.574717 0.647246 46.048614 1 6.403340 0.647822 46.048738 1 10.231864 0.650857 46.048666 1 4.484791 5.031106 20.442297 1 3.051665 5.226480 29.376223 1 4.287972 3.961288 29.289467 1 5.718618 5.593501 27.880730 1 4.356619 6.678745 27.809835 1 4.204131 3.767664 26.836002 1 3.032581 5.042786 26.533756 1 5.844845 4.747686 25.369974 1 5.030228 6.303875 25.354778 1 3.102081 5.371976 24.132774 1 3.751096 3.746850 24.250198 1 5.491786 4.145649 22.686454 1 5.359299 5.917864 22.841769 1 11.361476 1.935252 20.179630 1 12.392904 3.691638 22.657602 1 11.255535 2.342410 22.742603 1 11.293058 2.824870 25.346506 1 12.581749 4.007514 25.166479 1 12.408952 3.376939 20.077294 1 2.609167 2.255501 21.560972 1 1.551547 0.843118 21.697702 1 2.546883 2.318332 24.052489 1 1.317874 1.087941 24.235527 1 2.610704 2.318746 26.488682 1 1.129536 1.462886 26.906912 1 1.050744 1.821159 17.873140 1 13.041553 6.725971 23.058453 1 13.325656 8.514274 31.647706 1 15.117046 8.505370 31.521314 1 15.105002 9.734744 29.486968 1 7.767770 0.500403 29.789437 1 13.847133 7.438801 29.284458 1 12.354234 8.371905 29.313957 1 14.631883 8.579173 27.268755 1 13.254731 9.685923 27.279835 1 11.692639 7.923085 26.705879 1 12.855766 6.645357 27.057894 1 14.282915 7.315363 25.172389 1 13.256988 8.730999 24.832325 1 14.090511 9.474045 13.761498 1 2.607884 2.851394 13.772683 1 3.954654 0.502977 15.289487 1 10.004272 2.900234 28.516413 1 9.372387 8.360588 30.532470 1 2.468770 1.426203 29.824740 1 9.989974 7.098303 27.648433 _______________________________________________________________________________ 66. Fig. S9a, d= 35.7, reformed SAM series m E=-1710.4231 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 8.568178 2.559284 17.442891 16 8.394672 6.046897 25.953836 16 4.926672 7.840562 17.584634 16 5.770591 8.886471 26.808780 16 11.653127 8.455791 16.991623 16 5.389806 1.259184 24.977226 16 5.097217 5.807627 31.592473 16 3.639125 5.001083 22.456327 16 12.678188 3.543396 28.523400 16 2.009828 1.451630 19.418954 16 8.452238 0.583219 33.505074 16 12.165628 6.833266 25.156068 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.426134 0.654105 8.313201 14 2.593709 0.697208 8.287360 14 10.244262 0.659337 8.309505 14 10.265620 7.290289 8.264598 14 6.393672 7.301897 8.259453 14 14.059827 7.276367 8.304125 14 8.333048 3.943238 8.266954 14 4.469685 3.949144 8.278768 14 12.180562 3.942512 8.291422 14 8.338216 1.758272 9.136340 14 4.522030 1.761866 9.128168 14 12.152940 1.747087 9.144965 14 12.157578 8.388842 9.126547 14 8.333573 8.407942 8.934955 14 15.969320 8.389649 9.094745 14 10.255156 5.064083 8.962663 14 6.398991 5.069637 8.927151 14 14.069850 5.073850 9.128886 14 8.370087 1.792864 11.514946 14 4.535661 1.792988 11.506327 14 12.157932 1.748953 11.527580 14 12.144493 8.385539 11.501415 14 8.347469 8.424026 11.229794 14 15.974232 8.389083 11.454666 14 10.340939 5.022992 11.266485 14 6.438084 5.099219 11.220013 14 14.105778 5.073337 11.510188 14 10.269196 2.931799 12.302893 14 2.604237 2.859459 12.269942 14 6.470476 2.973462 12.225100 14 12.144182 6.158912 12.238710 14 4.592461 6.175554 12.204302 14 8.422779 6.177163 11.847495 14 14.067712 9.504360 12.264460 14 6.450102 9.422372 12.200474 14 10.193131 9.486184 12.211544 14 9.480100 9.219933 14.449998 14 7.197061 8.626390 14.280632 14 7.720948 6.211434 14.031688 14 5.247262 5.807005 14.461360 14 11.210688 5.667361 14.329734 14 6.596877 3.916675 14.390179 14 10.496720 3.514845 14.589550 14 6.252864 7.334733 15.984980 14 8.500277 3.920509 15.771290 14 10.349003 7.388628 15.662512 14 8.373220 6.234018 16.311185 14 8.078648 5.134858 29.969923 14 9.152111 5.606986 27.889835 14 9.014014 6.792423 31.252040 14 10.547157 5.122606 30.724032 14 10.602350 3.983723 28.698615 14 2.474290 1.387935 32.345720 14 10.123835 3.976303 32.706841 14 6.842801 4.358084 31.901908 14 4.666788 0.609654 32.911722 14 8.432280 5.562300 33.159512 14 0.539438 0.078575 32.907953 14 10.470248 1.784063 33.403946 14 2.295810 3.568723 33.206250 14 5.680123 2.759757 33.299593 14 12.085973 5.194555 33.122044 14 4.303580 4.715433 33.399038 14 2.600113 2.931910 35.483911 14 6.465022 2.867561 35.498746 14 12.104621 6.143327 35.306311 14 4.520680 6.053768 35.334718 14 8.344493 6.174768 35.394847 14 14.132091 9.589131 35.597624 14 6.432901 9.572091 35.269026 14 10.261780 9.721731 35.195056 14 10.301112 2.750674 35.565365 14 6.406201 0.671065 36.272284 14 2.589765 0.684689 36.157139 14 10.350907 0.592607 36.408423 14 10.253417 7.431557 35.972311 14 6.401485 7.314161 36.018604 14 14.070545 7.243187 35.990085 14 8.394180 3.965779 36.202178 14 4.545968 3.933871 36.342131 14 12.162800 3.990982 36.278456 14 6.404833 0.651666 38.586084 14 2.573869 0.659687 38.499679 14 12.113589 3.980742 38.594528 14 10.227769 7.330613 38.385636 14 4.490542 3.968272 38.635171 14 8.331594 3.963437 38.535848 14 10.254758 0.609341 38.690786 14 14.055324 7.295996 38.411343 14 6.406512 7.281047 38.413312 14 14.039809 5.103294 39.296479 14 6.423569 5.093308 39.292343 14 10.212406 5.132296 39.284567 14 15.977837 8.319356 39.303536 14 4.479216 1.745553 39.324979 14 8.325926 1.759873 39.317856 14 12.165563 1.764620 39.331348 14 8.310608 8.385834 39.264850 14 12.143362 8.367632 39.278078 14 14.058020 5.066642 41.639940 14 6.404292 5.066642 41.639940 14 10.231160 5.066642 41.639940 14 15.971450 8.380802 41.639940 14 8.317732 8.380802 41.639940 14 12.144590 8.380802 41.639940 14 12.144590 1.752482 41.639940 14 4.490862 1.752482 41.639940 14 8.317732 1.752482 41.639940 14 6.404302 9.485522 42.421080 14 12.144590 6.171362 42.421080 14 6.404302 2.857202 42.421080 14 14.058020 9.485522 42.421080 14 10.231160 9.485522 42.421080 14 4.490862 6.171362 42.421080 14 2.577432 2.857202 42.421080 14 8.317732 6.171362 42.421080 14 10.231160 2.857202 42.421080 14 6.404302 9.485522 44.764560 14 4.490862 6.171362 44.764560 14 10.231160 2.857202 44.764560 14 2.577432 2.857202 44.764560 14 12.144590 6.171362 44.764560 14 6.404302 2.857202 44.764560 14 8.317732 6.171362 44.764560 14 14.058020 9.485522 44.764560 14 10.231160 9.485522 44.764560 14 12.144590 3.961922 45.545700 14 6.404302 7.276082 45.545700 14 8.317732 3.961922 45.545700 14 14.058020 7.276082 45.545700 14 4.490862 3.961922 45.545700 14 10.231160 7.276082 45.545700 14 2.577432 0.647762 45.545700 14 6.404302 0.647762 45.545700 14 10.231160 0.647762 45.545700 6 7.872514 3.595593 18.773479 6 8.194243 2.999759 20.141036 6 8.116377 4.078150 21.213983 6 8.344965 3.592677 22.641746 6 8.481541 4.792912 23.571552 6 8.452821 4.456752 25.053534 6 6.048451 7.852921 19.035883 6 5.264925 8.377312 20.229695 6 6.004235 8.205037 21.552773 6 5.193353 8.773127 22.712777 6 5.866284 8.616372 24.073261 6 16.500361 9.228853 25.180309 6 12.263590 7.222334 18.210282 6 11.527804 7.324358 19.543753 6 11.802066 8.627003 20.300017 6 10.939048 8.778124 21.555215 6 5.661725 -0.038979 22.485394 6 4.794538 0.060793 23.734871 6 4.192153 5.024198 30.193295 6 4.762284 5.520824 28.876846 6 4.147388 4.815433 27.674096 6 4.893279 5.081695 26.371197 6 4.056601 4.705689 25.152687 6 4.819517 4.861879 23.842687 6 12.339019 2.517286 23.258095 6 12.342689 2.880598 25.793655 6 1.464060 2.413304 27.111386 6 12.488919 2.235533 20.732607 6 1.607996 1.884543 22.086800 6 1.448311 2.116344 24.607332 6 14.257225 9.064603 32.406641 6 14.163517 9.457745 30.938724 6 13.451496 8.377624 30.121045 6 13.625173 8.585748 28.620744 6 12.778965 7.660505 27.740213 6 13.282274 7.714105 26.302565 1 14.059070 5.074355 0.530885 1 6.406202 5.069892 0.531199 1 10.228256 5.068347 0.531132 1 15.972882 8.382045 0.531253 1 8.318159 8.378518 0.531194 1 12.146212 8.381185 0.531267 1 12.139584 1.749633 0.530844 1 4.495654 1.748798 0.530843 1 8.318496 1.751885 0.531227 1 6.787467 3.715993 18.636886 1 8.334470 4.594763 18.686899 1 9.214173 2.576674 20.127232 1 7.511332 2.163665 20.364777 1 8.863431 4.857576 20.977103 1 7.132519 4.581880 21.162388 1 9.255682 2.970382 22.688276 1 7.509581 2.947286 22.964598 1 7.659861 5.498431 23.356385 1 9.409386 5.341667 23.341336 1 9.349435 3.899430 25.362114 1 7.564611 3.855410 25.301761 1 16.427264 9.683568 27.521902 1 6.915457 8.498908 18.832010 1 6.399430 6.823133 19.207549 1 15.772575 7.859546 20.294558 1 16.520061 9.443887 20.065394 1 6.202539 7.132781 21.730276 1 6.991128 8.697395 21.497112 1 15.688630 8.273422 22.734478 1 16.474859 9.843552 22.525863 1 6.866962 9.078625 24.061056 1 6.041716 7.550898 24.290149 1 15.487856 8.802822 25.150029 1 10.678376 0.374322 25.042143 1 6.482923 0.560373 25.353549 1 13.338252 7.436088 18.331613 1 12.176948 6.219995 17.766362 1 11.830568 6.469932 20.177492 1 10.443485 7.216691 19.366542 1 12.872601 8.659391 20.576812 1 11.628623 9.483864 19.625595 1 10.946329 7.830760 22.124809 1 9.889495 8.950735 21.254100 1 5.663775 0.928829 21.954825 1 12.447430 9.711993 22.785412 1 10.437361 9.024041 24.226193 1 3.782526 0.411926 23.483367 1 12.142258 3.958568 47.048999 1 8.319408 3.958344 47.048961 1 14.058540 7.282892 47.048898 1 6.402103 7.281297 47.049021 1 4.492933 3.954976 47.049210 1 10.232758 7.281056 47.049081 1 2.576562 0.646825 47.048655 1 6.405540 0.646602 47.048709 1 10.230021 0.650429 47.048665 1 4.549866 5.023865 21.458124 1 3.134118 5.292969 30.334590 1 4.271018 3.930288 30.299267 1 5.857355 5.352936 28.876346 1 4.632869 6.611087 28.790140 1 4.122211 3.729032 27.865473 1 3.094828 5.122455 27.574715 1 5.841028 4.518754 26.370287 1 5.175750 6.145326 26.315223 1 3.143566 5.325676 25.138196 1 3.712962 3.666084 25.246921 1 5.474045 3.995555 23.677801 1 5.435613 5.770196 23.866035 1 11.451765 1.873465 20.659241 1 12.372484 3.616355 23.158171 1 11.272003 2.232206 23.220375 1 11.245769 2.747707 25.825505 1 12.511841 3.961664 25.663807 1 12.486343 3.327039 20.587451 1 2.656157 2.227407 22.112622 1 1.626011 0.788388 22.203239 1 2.537151 2.288979 24.584635 1 1.329951 1.033925 24.771031 1 2.561791 2.352329 27.026281 1 1.112449 1.407307 27.379518 1 1.218827 1.799049 18.379153 1 13.004311 6.856568 24.092031 1 13.381436 8.473453 32.723704 1 15.175434 8.496358 32.625125 1 15.183048 9.638412 30.557351 1 7.870555 0.464031 30.837180 1 13.837658 7.382088 30.401129 1 12.382720 8.371541 30.395401 1 14.690111 8.441240 28.367637 1 13.389857 9.636011 28.364585 1 11.719525 7.960382 27.789938 1 12.826830 6.620398 28.105853 1 14.282250 7.258227 26.248166 1 13.370097 8.762288 25.974237 1 14.085747 9.464633 13.769689 1 2.603142 2.857180 13.774516 1 3.952118 0.514203 15.270465 1 9.797700 2.715137 28.738319 1 9.199584 8.257753 31.007477 1 2.437745 1.471330 30.837796 1 9.652988 6.962706 28.289140 _______________________________________________________________________________ 67. Fig. S9a, d= 36.7, reformed SAM series m E=-1709.9563 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 8.493110 2.638666 17.808058 16 8.383943 5.799827 26.600248 16 5.043982 8.130638 17.712597 16 5.715073 8.785391 27.012653 16 11.545993 8.662911 17.125602 16 5.512899 1.163979 25.398775 16 5.086201 5.756592 32.492336 16 3.709098 5.030068 23.329245 16 12.605821 3.425475 29.114708 16 2.107774 1.496055 19.980446 16 8.466628 0.572402 34.443825 16 12.268285 7.065022 25.982051 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.403786 0.674352 8.321737 14 2.582176 0.711845 8.298963 14 10.232697 0.678771 8.304013 14 10.249868 7.297392 8.269097 14 6.372535 7.313387 8.261614 14 14.034398 7.290609 8.306609 14 8.314025 3.956920 8.267372 14 4.458210 3.971562 8.296085 14 12.189584 3.945667 8.289691 14 8.325418 1.774927 9.128810 14 4.504754 1.786010 9.166262 14 12.136935 1.760856 9.169284 14 12.133575 8.407149 9.129748 14 8.314284 8.416403 8.937369 14 15.943145 8.409703 9.074581 14 10.257633 5.057978 8.938477 14 6.388916 5.089715 8.957598 14 14.054014 5.099299 9.159302 14 8.347185 1.824042 11.501922 14 4.521593 1.833161 11.562188 14 12.122022 1.792340 11.565906 14 12.108638 8.417666 11.503722 14 8.320829 8.508915 11.232466 14 15.939070 8.423091 11.422736 14 10.264031 5.066139 11.232430 14 6.384067 5.141572 11.265870 14 14.040206 5.110780 11.557923 14 10.219181 2.983050 12.329092 14 2.573172 2.894633 12.313248 14 6.474891 3.011081 12.251884 14 12.053228 6.192913 12.244581 14 4.531298 6.232908 12.233709 14 8.355371 6.262204 11.840354 14 14.041049 9.535631 12.248203 14 6.394477 9.454552 12.211382 14 10.174268 9.519451 12.244428 14 9.356678 9.131116 14.430134 14 7.109857 8.360327 14.166560 14 8.674828 5.745030 14.059288 14 5.685349 6.139201 14.282745 14 11.152515 5.796383 14.388810 14 6.869025 4.089908 14.325492 14 10.450406 3.569491 14.690236 14 6.281272 7.435164 16.108965 14 8.462612 3.903418 16.047072 14 10.331686 7.486516 15.803353 14 8.360962 6.275266 16.388844 14 8.009460 4.951338 30.765496 14 9.025948 5.317958 28.589482 14 9.038817 6.623559 31.996142 14 10.389223 4.806758 31.440666 14 10.520781 3.724558 29.396011 14 2.412404 1.440411 33.308358 14 10.244325 3.959317 33.583321 14 6.841446 4.315042 32.776957 14 4.578573 0.693263 33.967464 14 8.491027 5.499301 33.999843 14 0.541214 0.063721 33.890178 14 10.498806 1.786958 34.372476 14 2.271099 3.616996 34.193884 14 5.718243 2.776265 34.262542 14 12.136028 5.310709 33.999616 14 4.316535 4.705690 34.350113 14 2.615010 2.927432 36.451951 14 6.482783 2.863386 36.471521 14 12.118869 6.093674 36.245560 14 4.533393 6.050033 36.288956 14 8.374238 6.142683 36.271115 14 14.143238 9.569882 36.546099 14 6.454722 9.545342 36.251770 14 10.276881 9.688691 36.198168 14 10.329213 2.730799 36.534419 14 6.427640 0.665816 37.250648 14 2.599412 0.683723 37.139611 14 10.360639 0.571363 37.385259 14 10.272548 7.383383 36.938678 14 6.439027 7.278840 36.975935 14 14.070055 7.222160 36.959913 14 8.424163 3.957727 37.156194 14 4.556083 3.932893 37.310581 14 12.180608 3.973610 37.270722 14 6.415078 0.651709 39.571343 14 2.587204 0.649838 39.484536 14 12.127672 3.975705 39.583548 14 10.232325 7.319482 39.363236 14 4.501097 3.971899 39.618176 14 8.344088 3.963602 39.508567 14 10.264358 0.603397 39.666804 14 14.065105 7.293564 39.390335 14 6.427082 7.266646 39.390304 14 14.049673 5.106844 40.291423 14 6.437318 5.086921 40.290211 14 10.224070 5.124944 40.280791 14 15.992571 8.311852 40.288335 14 4.487769 1.748493 40.316145 14 8.337169 1.761108 40.309145 14 12.179038 1.759674 40.323873 14 8.323294 8.377419 40.254779 14 12.148266 8.362615 40.260984 14 14.058020 5.066642 42.639940 14 6.404292 5.066642 42.639940 14 10.231160 5.066642 42.639940 14 15.971450 8.380802 42.639940 14 8.317732 8.380802 42.639940 14 12.144590 8.380802 42.639940 14 12.144590 1.752482 42.639940 14 4.490862 1.752482 42.639940 14 8.317732 1.752482 42.639940 14 6.404302 9.485522 43.421080 14 12.144590 6.171362 43.421080 14 6.404302 2.857202 43.421080 14 14.058020 9.485522 43.421080 14 10.231160 9.485522 43.421080 14 4.490862 6.171362 43.421080 14 2.577432 2.857202 43.421080 14 8.317732 6.171362 43.421080 14 10.231160 2.857202 43.421080 14 6.404302 9.485522 45.764560 14 4.490862 6.171362 45.764560 14 10.231160 2.857202 45.764560 14 2.577432 2.857202 45.764560 14 12.144590 6.171362 45.764560 14 6.404302 2.857202 45.764560 14 8.317732 6.171362 45.764560 14 14.058020 9.485522 45.764560 14 10.231160 9.485522 45.764560 14 12.144590 3.961922 46.545700 14 6.404302 7.276082 46.545700 14 8.317732 3.961922 46.545700 14 14.058020 7.276082 46.545700 14 4.490862 3.961922 46.545700 14 10.231160 7.276082 46.545700 14 2.577432 0.647762 46.545700 14 6.404302 0.647762 46.545700 14 10.231160 0.647762 46.545700 6 8.072119 3.824435 19.146797 6 8.341264 3.199582 20.517663 6 8.229562 4.234015 21.639458 6 8.399226 3.661706 23.054092 6 8.460604 4.772319 24.103706 6 8.452730 4.294345 25.558241 6 6.064826 7.879335 19.222369 6 5.309490 8.479912 20.401686 6 5.995603 8.237420 21.744751 6 5.184284 8.812860 22.903301 6 5.822902 8.596980 24.272926 6 16.413886 9.115779 25.396449 6 12.226055 7.500284 18.379442 6 11.530886 7.613889 19.734816 6 11.748507 8.942883 20.464164 6 10.941018 9.025405 21.765078 6 5.713330 0.120095 22.768103 6 4.866940 0.130690 24.039252 6 4.168566 4.962302 31.098833 6 4.730078 5.439663 29.766867 6 4.102878 4.743618 28.561244 6 4.879775 4.975701 27.268162 6 4.054327 4.644255 26.028047 6 4.851880 4.827162 24.741225 6 12.363917 2.519371 23.812883 6 12.305096 2.827153 26.357280 6 1.389803 2.322543 27.680728 6 12.571895 2.279725 21.286126 6 1.660804 1.909444 22.648092 6 1.435191 2.086245 25.168092 6 14.318916 9.083744 33.308691 6 14.284722 9.494694 31.837659 6 13.561664 8.449446 30.981258 6 13.796375 8.659734 29.486610 6 12.923222 7.791389 28.577810 6 13.444184 7.843978 27.143802 1 14.058256 5.076495 0.530949 1 6.405596 5.069437 0.531274 1 10.226407 5.069373 0.531171 1 15.970210 8.384245 0.531325 1 8.317033 8.379375 0.531251 1 12.145726 8.383062 0.531370 1 12.137743 1.750423 0.531001 1 4.498944 1.747933 0.530941 1 8.317092 1.751619 0.531329 1 7.015598 4.116959 19.051522 1 8.689658 4.725452 19.007500 1 9.352602 2.760546 20.522706 1 7.638156 2.366924 20.688866 1 8.985997 5.021942 21.474115 1 7.250308 4.741944 21.577088 1 9.321534 3.057177 23.098175 1 7.568213 2.972661 23.281021 1 7.602394 5.450992 23.957459 1 9.359465 5.390100 23.940215 1 9.363853 3.728299 25.797972 1 7.579930 3.656038 25.761715 1 16.293961 9.455719 27.763267 1 7.037160 8.375359 19.092286 1 6.227135 6.800180 19.360888 1 15.768104 8.063121 20.435373 1 16.682015 9.564539 20.236137 1 6.136776 7.153866 21.902604 1 7.005719 8.681903 21.728730 1 15.661587 8.352135 22.897238 1 16.509187 9.893906 22.737596 1 6.808088 9.087955 24.316520 1 6.016962 7.523902 24.426409 1 15.433740 8.618735 25.355523 1 10.510429 0.255878 25.289233 1 6.347914 0.229733 25.902701 1 13.297170 7.744788 18.457086 1 12.153024 6.479491 17.975177 1 11.907848 6.795265 20.377270 1 10.450187 7.434028 19.602584 1 12.824823 9.057950 20.683356 1 5.735219 -0.160846 19.801230 1 10.951428 8.037569 22.259996 1 9.883645 9.232066 21.523078 1 5.722189 1.127574 22.317667 1 6.759823 -0.112457 23.029203 1 10.487866 9.056628 24.441748 1 3.862533 0.526554 23.837198 1 12.142471 3.958185 48.049118 1 8.318955 3.958084 48.049015 1 14.059560 7.283420 48.048937 1 6.403014 7.282622 48.049179 1 4.494818 3.954782 48.049330 1 10.233021 7.280990 48.049180 1 2.576245 0.647323 48.048765 1 6.407003 0.646290 48.048807 1 10.229426 0.649877 48.048766 1 4.642220 5.098567 22.354113 1 3.111993 5.231223 31.247651 1 4.253870 3.870722 31.214722 1 5.820418 5.254388 29.756431 1 4.616148 6.532336 29.675547 1 4.028392 3.661177 28.760617 1 3.065796 5.090865 28.437808 1 5.807941 4.381446 27.279458 1 5.202684 6.028502 27.211315 1 3.159643 5.288128 26.012418 1 3.685994 3.607737 26.084224 1 5.501637 3.960465 24.557099 1 5.479404 5.723486 24.817976 1 11.532889 1.930588 21.190557 1 12.403435 3.620621 23.737860 1 11.297078 2.242875 23.737688 1 11.207658 2.695546 26.362038 1 12.484201 3.910894 26.259225 1 12.584877 3.371859 21.150013 1 2.706526 2.255549 22.704645 1 1.678895 0.811416 22.746262 1 2.525398 2.245992 25.174930 1 1.299539 1.001431 25.303755 1 2.486203 2.234606 27.618340 1 1.010453 1.318395 27.917410 1 1.348318 1.867771 18.925157 1 13.102694 7.021986 24.917198 1 13.438449 8.475577 33.578306 1 15.233699 8.519738 33.550528 1 15.321078 9.636951 31.489048 1 8.037122 0.523365 31.719165 1 13.891051 7.434315 31.263949 1 12.481759 8.483534 31.211394 1 14.859769 8.458839 29.265692 1 13.631395 9.722625 29.235933 1 11.877950 8.140231 28.618849 1 12.912381 6.745424 28.926924 1 14.411318 7.325689 27.081833 1 13.608112 8.891424 26.844457 1 14.076974 9.503964 13.754512 1 2.570518 2.903263 13.819379 1 3.547126 0.484103 15.195463 1 9.779063 2.415712 29.426344 1 9.260485 8.073057 31.694724 1 2.409365 1.497649 31.806595 1 9.544017 6.675672 28.966265 _______________________________________________________________________________ 68. Fig. S9a, d= 37.7, reformed SAM series m E=-1708.9769 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 8.449327 2.898178 18.113853 16 8.452554 5.567263 27.215592 16 5.164735 8.420531 17.744031 16 5.962811 8.611069 27.081362 16 11.463628 9.087268 16.863158 16 5.615210 1.179974 25.883484 16 5.156015 5.685680 33.420686 16 3.776760 5.135422 24.235831 16 12.597831 3.446048 29.821988 16 2.206101 1.586943 20.684669 16 8.310665 0.276023 35.389202 16 12.538476 7.262686 26.702155 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.398137 0.678647 8.327503 14 2.579137 0.715901 8.308584 14 10.224216 0.686128 8.312007 14 10.244349 7.298297 8.273106 14 6.364237 7.310315 8.265194 14 14.024577 7.292335 8.305380 14 8.309132 3.965100 8.275749 14 4.457432 3.979922 8.302683 14 12.183537 3.954980 8.297091 14 8.314986 1.784049 9.145982 14 4.504990 1.797678 9.174441 14 12.128908 1.769919 9.178419 14 12.126773 8.410252 9.136990 14 8.305378 8.415278 8.937173 14 15.932389 8.410953 9.071944 14 10.252220 5.062679 8.961422 14 6.386159 5.092101 8.991428 14 14.051747 5.105795 9.171101 14 8.332887 1.840396 11.529496 14 4.521065 1.856339 11.575256 14 12.104314 1.814728 11.580473 14 12.091598 8.422838 11.512591 14 8.299722 8.515564 11.230964 14 15.917055 8.430726 11.414503 14 10.251592 5.074663 11.264506 14 6.379536 5.151574 11.311114 14 14.032985 5.124974 11.575269 14 10.201152 2.997936 12.380110 14 2.565056 2.906753 12.324383 14 6.471825 3.027805 12.320452 14 12.042270 6.201612 12.272976 14 4.522119 6.251390 12.260739 14 8.350358 6.278977 11.890669 14 14.023909 9.543735 12.253469 14 6.367704 9.473294 12.192146 14 10.154746 9.537419 12.226048 14 9.299916 9.156874 14.386249 14 7.055425 8.384799 14.151149 14 8.712034 5.750060 14.108192 14 5.684682 6.191226 14.317093 14 11.177329 5.835485 14.448653 14 6.901701 4.138223 14.407619 14 10.407755 3.623586 14.783996 14 6.260462 7.533369 16.132755 14 8.437883 4.027698 16.239043 14 10.337478 7.586556 15.801661 14 8.355978 6.406313 16.404755 14 8.064744 4.752333 31.592375 14 8.956780 5.107012 29.278541 14 8.934084 6.578584 32.730251 14 10.481275 4.898178 32.194614 14 10.516366 3.667098 30.222749 14 2.482119 1.446738 34.272857 14 10.315594 4.127740 34.368937 14 6.905053 4.233708 33.684003 14 4.617867 0.692219 34.985805 14 8.497263 5.559261 34.842927 14 0.543679 0.164147 34.873993 14 10.743793 2.078590 35.307118 14 2.341013 3.615108 35.190596 14 5.789153 2.757025 35.251828 14 12.231266 5.338788 35.002763 14 4.393916 4.692165 35.319637 14 2.621993 2.922640 37.454929 14 6.508919 2.824543 37.468876 14 12.118412 6.054093 37.259370 14 4.548035 6.035979 37.274205 14 8.370231 6.158962 37.165307 14 14.104352 9.490999 37.468432 14 6.439321 9.582560 37.223634 14 10.294207 9.674891 37.201175 14 10.314442 2.753068 37.513736 14 6.448709 0.630049 38.255959 14 2.604387 0.676625 38.131234 14 10.302875 0.565464 38.306868 14 10.269257 7.363246 37.911671 14 6.439819 7.300669 37.923054 14 14.071923 7.174209 37.979112 14 8.415528 3.990066 38.118694 14 4.579903 3.913199 38.296206 14 12.181144 3.948727 38.297451 14 6.417400 0.643530 40.573490 14 2.592147 0.651305 40.483262 14 12.146831 3.971028 40.605733 14 10.235348 7.315071 40.349297 14 4.519928 3.968153 40.604367 14 8.353026 3.980015 40.479860 14 10.258283 0.616405 40.609198 14 14.076382 7.278361 40.391940 14 6.428486 7.282674 40.354562 14 14.071680 5.100015 41.295745 14 6.447045 5.102935 41.276886 14 10.233110 5.124022 41.279599 14 15.994148 8.331222 41.271681 14 4.491919 1.744328 41.314648 14 8.337676 1.767935 41.297783 14 12.175154 1.747417 41.316565 14 8.324573 8.378434 41.244740 14 12.157636 8.355345 41.258601 14 14.058020 5.066642 43.639940 14 6.404292 5.066642 43.639940 14 10.231160 5.066642 43.639940 14 15.971450 8.380802 43.639940 14 8.317732 8.380802 43.639940 14 12.144590 8.380802 43.639940 14 12.144590 1.752482 43.639940 14 4.490862 1.752482 43.639940 14 8.317732 1.752482 43.639940 14 6.404302 9.485522 44.421080 14 12.144590 6.171362 44.421080 14 6.404302 2.857202 44.421080 14 14.058020 9.485522 44.421080 14 10.231160 9.485522 44.421080 14 4.490862 6.171362 44.421080 14 2.577432 2.857202 44.421080 14 8.317732 6.171362 44.421080 14 10.231160 2.857202 44.421080 14 6.404302 9.485522 46.764560 14 4.490862 6.171362 46.764560 14 10.231160 2.857202 46.764560 14 2.577432 2.857202 46.764560 14 12.144590 6.171362 46.764560 14 6.404302 2.857202 46.764560 14 8.317732 6.171362 46.764560 14 14.058020 9.485522 46.764560 14 10.231160 9.485522 46.764560 14 12.144590 3.961922 47.545700 14 6.404302 7.276082 47.545700 14 8.317732 3.961922 47.545700 14 14.058020 7.276082 47.545700 14 4.490862 3.961922 47.545700 14 10.231160 7.276082 47.545700 14 2.577432 0.647762 47.545700 14 6.404302 0.647762 47.545700 14 10.231160 0.647762 47.545700 6 8.220544 4.129576 19.483228 6 8.490970 3.466344 20.848506 6 8.331076 4.427329 22.046000 6 8.534238 3.765346 23.427273 6 8.448035 4.770453 24.596419 6 8.546438 4.163720 26.014024 6 5.926287 7.741832 19.275695 6 5.329890 8.489029 20.466357 6 5.951198 8.080422 21.802543 6 5.268886 8.757623 22.993459 6 5.920356 8.433587 24.338082 6 5.115163 8.993867 25.507153 6 12.237889 8.547915 18.434570 6 11.303542 8.607058 19.659317 6 11.836722 9.499693 20.788334 6 11.022450 9.391669 22.080823 6 5.734648 0.410293 23.186952 6 5.080940 0.069998 24.522593 6 4.174584 4.953942 32.034589 6 4.844566 5.284060 30.709401 6 4.105972 4.761930 29.481696 6 4.905817 4.955444 28.194766 6 4.078341 4.699511 26.935416 6 4.892409 4.967580 25.676220 6 12.449257 2.579511 24.521967 6 12.324678 2.845541 27.071003 6 1.347504 2.309536 28.408382 6 12.705459 2.392305 22.001492 6 1.757270 1.964500 23.363965 6 1.470727 2.106819 25.886547 6 13.866683 8.751010 34.294761 6 14.285219 9.080223 32.860133 6 13.459299 8.304822 31.829739 6 13.987040 8.468369 30.404380 6 13.077156 7.848099 29.340725 6 13.683327 7.971706 27.945978 1 14.057705 5.074497 0.530933 1 6.405905 5.068130 0.531281 1 10.224991 5.068308 0.531178 1 15.970558 8.384834 0.531359 1 8.315967 8.379489 0.531285 1 12.144960 8.384437 0.531357 1 12.137586 1.749346 0.531092 1 4.497798 1.746818 0.530998 1 8.316069 1.751856 0.531362 1 7.191182 4.514898 19.435899 1 8.910169 4.969552 19.308479 1 9.512696 3.049589 20.844211 1 7.808475 2.608166 20.970745 1 9.043785 5.264103 21.935083 1 7.324568 4.881847 22.010607 1 9.517843 3.266229 23.447206 1 7.783077 2.969097 23.563884 1 7.495965 5.322968 24.521162 1 9.244260 5.526633 24.484390 1 9.503415 3.642536 26.155589 1 7.727842 3.453657 26.201868 1 5.123215 9.292490 27.891244 1 7.015568 7.887974 19.224320 1 5.717801 6.663092 19.335028 1 15.720566 8.318961 20.491828 1 5.481730 9.570606 20.316388 1 5.889787 6.982967 21.926158 1 7.026414 8.334201 21.795633 1 15.689186 8.449167 23.023533 1 16.749951 9.851557 22.840503 1 6.949364 8.831608 24.369051 1 6.012817 7.340442 24.443975 1 15.588530 8.551836 25.516022 1 10.753080 0.142039 25.409661 1 5.910548 0.196299 26.761476 1 13.064722 9.268846 18.542927 1 12.696233 7.559709 18.297661 1 11.134360 7.586310 20.041638 1 10.317020 8.985954 19.350743 1 12.889731 9.241461 21.004199 1 6.103121 0.605025 20.438672 1 11.093471 8.355584 22.460718 1 9.954237 9.565878 21.859854 1 5.490873 1.448199 22.900207 1 6.831055 0.367811 23.302102 1 11.088058 8.993225 24.837278 1 3.985077 0.125162 24.447112 1 12.142817 3.957262 49.049197 1 8.318712 3.956640 49.049055 1 14.058835 7.286119 49.048941 1 6.403549 7.280865 49.049337 1 4.493918 3.956266 49.049261 1 10.233716 7.280890 49.049240 1 2.576903 0.645847 49.048787 1 6.408101 0.646874 49.048798 1 10.228346 0.649462 49.048827 1 4.729033 5.270322 23.286492 1 3.173091 5.398211 32.132254 1 4.082138 3.870846 32.204066 1 5.861200 4.850634 30.708132 1 4.992781 6.372793 30.623834 1 3.876267 3.691681 29.617590 1 3.131500 5.266949 29.392566 1 5.790780 4.296037 28.197678 1 5.303435 5.983580 28.151833 1 3.184383 5.346001 26.947391 1 3.713204 3.661814 26.918781 1 5.595680 4.145384 25.487855 1 5.462287 5.899016 25.798274 1 11.650011 2.100185 21.892913 1 12.522901 3.680118 24.462836 1 11.376637 2.334202 24.412202 1 11.224156 2.757614 27.042406 1 12.544963 3.923391 27.001656 1 12.777114 3.484379 21.892876 1 2.813798 2.267067 23.455524 1 1.730240 0.864301 23.439401 1 2.565711 2.238343 25.926154 1 1.302071 1.022518 25.997246 1 2.438633 2.157121 28.371097 1 0.903176 1.333245 28.648942 1 1.508146 2.058090 19.628400 1 13.395491 7.274275 25.655441 1 12.800150 8.480687 34.341928 1 14.446643 7.916776 34.714619 1 15.361957 8.875606 32.742608 1 8.419124 0.217239 32.669816 1 13.421893 7.232894 32.094414 1 12.412180 8.652919 31.881080 1 14.991439 8.014266 30.333063 1 14.125552 9.543168 30.185054 1 12.088181 8.337929 29.365603 1 12.896671 6.783708 29.568955 1 14.642203 7.435379 27.896251 1 13.872059 9.027764 27.697815 1 14.069048 9.499682 13.754578 1 2.562562 2.916512 13.825791 1 3.443208 0.525686 15.114747 1 9.842454 2.329097 30.333442 1 8.986412 8.011702 32.317470 1 2.486465 1.515905 32.766342 1 9.358607 6.514533 29.614452 _______________________________________________________________________________ 69. Fig. S9a, d= 38.7, reformed SAM series m E=-1707.9432 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 8.432402 3.060937 18.360051 16 8.589866 5.362245 27.669824 16 5.216843 8.474388 17.820646 16 6.061120 8.541425 27.164800 16 11.299535 9.178209 16.988718 16 5.635305 1.205724 26.097797 16 5.188548 5.594493 34.360389 16 3.749188 5.154478 25.161283 16 12.573685 3.599998 30.348860 16 2.251568 1.619482 21.258783 16 8.417864 0.112873 36.354179 16 12.659940 7.521200 27.549756 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.403813 0.686267 8.333445 14 2.582581 0.722064 8.316354 14 10.228203 0.694815 8.318048 14 10.247169 7.303002 8.278870 14 6.368777 7.313495 8.271454 14 14.029772 7.300457 8.310518 14 8.316255 3.972601 8.283767 14 4.462734 3.989588 8.311559 14 12.187419 3.966314 8.302998 14 8.320471 1.793533 9.161232 14 4.510916 1.806193 9.185457 14 12.132683 1.782345 9.184722 14 12.130218 8.417369 9.141328 14 8.307892 8.419898 8.949079 14 15.938090 8.419047 9.075327 14 10.258795 5.071035 8.983053 14 6.393678 5.097043 9.013510 14 14.054465 5.116615 9.183142 14 8.340725 1.858034 11.554175 14 4.534383 1.868978 11.593729 14 12.108380 1.832601 11.590107 14 12.095943 8.436510 11.520238 14 8.300774 8.521432 11.249611 14 15.921006 8.440826 11.421657 14 10.252611 5.087143 11.293427 14 6.389574 5.160683 11.344274 14 14.033136 5.143197 11.594289 14 10.212185 3.013916 12.415653 14 2.573273 2.920268 12.331687 14 6.481549 3.041876 12.369948 14 12.040236 6.221410 12.303531 14 4.527600 6.268109 12.283724 14 8.356314 6.291943 11.936760 14 14.031468 9.556408 12.260569 14 6.367262 9.492970 12.198274 14 10.157842 9.547440 12.236382 14 9.299219 9.175164 14.399871 14 7.040792 8.433373 14.178025 14 8.747693 5.755561 14.157937 14 5.709073 6.239436 14.338245 14 11.208465 5.870329 14.511798 14 6.938519 4.169834 14.472900 14 10.395339 3.665127 14.854666 14 6.253653 7.587232 16.167777 14 8.426395 4.088913 16.395064 14 10.315061 7.628802 15.854825 14 8.341688 6.459111 16.430496 14 8.028762 4.511482 32.485927 14 8.878772 4.902560 29.806436 14 8.822520 6.446280 33.536143 14 10.481527 4.866860 32.970908 14 10.526121 3.665274 30.947599 14 2.551971 1.347405 35.254310 14 10.295389 4.114934 35.178505 14 6.917612 4.128625 34.670170 14 4.686555 0.613832 35.959826 14 8.495273 5.542234 35.742547 14 0.533044 0.205052 35.865642 14 10.922763 2.231796 36.311171 14 2.411497 3.513794 36.166002 14 5.806973 2.693370 36.255299 14 12.216220 5.135696 36.053022 14 4.427417 4.660478 36.283306 14 2.632315 2.899564 38.457836 14 6.530148 2.795287 38.464107 14 12.122471 6.026326 38.250120 14 4.561350 6.005342 38.244897 14 8.380431 6.142715 38.113920 14 14.108516 9.432080 38.437645 14 6.447410 9.567063 38.195921 14 10.296545 9.671002 38.191625 14 10.315406 2.751520 38.507217 14 6.469242 0.595762 39.252021 14 2.603422 0.656152 39.129106 14 10.297788 0.547392 39.272839 14 10.272637 7.358379 38.877335 14 6.451266 7.285300 38.894034 14 14.085436 7.138932 38.972059 14 8.420153 3.985951 39.103057 14 4.600190 3.887937 39.286634 14 12.181138 3.921936 39.306649 14 6.435747 0.634490 41.568691 14 2.598398 0.648663 41.483552 14 12.160527 3.965071 41.617219 14 10.243894 7.307173 41.328799 14 4.532594 3.956340 41.597229 14 8.365917 3.976580 41.474728 14 10.263428 0.609652 41.582663 14 14.082770 7.261929 41.390464 14 6.444123 7.273726 41.343277 14 14.088159 5.086848 42.305750 14 6.456247 5.089023 42.272918 14 10.244857 5.121424 42.273170 14 16.005678 8.327738 42.262292 14 4.508286 1.736727 42.311440 14 8.352784 1.764134 42.289203 14 12.173502 1.740276 42.316141 14 8.336851 8.371176 42.238841 14 12.162542 8.345391 42.252358 14 14.058020 5.066642 44.639940 14 6.404292 5.066642 44.639940 14 10.231160 5.066642 44.639940 14 15.971450 8.380802 44.639940 14 8.317732 8.380802 44.639940 14 12.144590 8.380802 44.639940 14 12.144590 1.752482 44.639940 14 4.490862 1.752482 44.639940 14 8.317732 1.752482 44.639940 14 6.404302 9.485522 45.421080 14 12.144590 6.171362 45.421080 14 6.404302 2.857202 45.421080 14 14.058020 9.485522 45.421080 14 10.231160 9.485522 45.421080 14 4.490862 6.171362 45.421080 14 2.577432 2.857202 45.421080 14 8.317732 6.171362 45.421080 14 10.231160 2.857202 45.421080 14 6.404302 9.485522 47.764560 14 4.490862 6.171362 47.764560 14 10.231160 2.857202 47.764560 14 2.577432 2.857202 47.764560 14 12.144590 6.171362 47.764560 14 6.404302 2.857202 47.764560 14 8.317732 6.171362 47.764560 14 14.058020 9.485522 47.764560 14 10.231160 9.485522 47.764560 14 12.144590 3.961922 48.545700 14 6.404302 7.276082 48.545700 14 8.317732 3.961922 48.545700 14 14.058020 7.276082 48.545700 14 4.490862 3.961922 48.545700 14 10.231160 7.276082 48.545700 14 2.577432 0.647762 48.545700 14 6.404302 0.647762 48.545700 14 10.231160 0.647762 48.545700 6 8.259176 4.294056 19.759268 6 8.517553 3.604389 21.119528 6 8.341411 4.527257 22.361329 6 8.559377 3.821092 23.731741 6 8.460582 4.759115 24.966323 6 8.625243 4.056646 26.334464 6 5.968407 7.742481 19.335244 6 5.389859 8.480298 20.543179 6 5.971751 8.014056 21.880755 6 5.302904 8.689395 23.080771 6 5.946230 8.334550 24.425191 6 5.190910 8.942069 25.604551 6 12.079866 8.716447 18.582915 6 11.152194 8.755920 19.817421 6 11.746236 9.577789 20.970964 6 11.023093 9.388938 22.310057 6 5.748005 0.407751 23.411042 6 5.185928 0.014628 24.776974 6 4.195630 4.890994 32.963264 6 4.891778 5.242228 31.652469 6 4.141656 4.818759 30.395932 6 4.949476 5.020379 29.112540 6 4.119661 4.756469 27.852772 6 4.911487 4.991827 26.568791 6 12.430416 2.637121 25.070750 6 12.277200 2.933045 27.609745 6 12.717979 2.396142 28.974986 6 12.714936 2.434474 22.543232 6 1.748905 2.021552 23.920205 6 1.456767 2.192009 26.444190 6 13.687932 8.672084 35.252235 6 14.225290 8.991777 33.853204 6 13.459187 8.277438 32.740356 6 14.065814 8.493003 31.348452 6 13.186087 7.943491 30.219021 6 13.821201 8.117043 28.839991 1 14.057727 5.073741 0.530891 1 6.405189 5.069082 0.531245 1 10.226315 5.069002 0.531125 1 15.972227 8.386334 0.531291 1 8.317098 8.382173 0.531249 1 12.145373 8.384824 0.531332 1 12.139125 1.749485 0.531057 1 4.498349 1.749201 0.530982 1 8.317539 1.752344 0.531322 1 7.240591 4.705740 19.720478 1 8.970656 5.113378 19.585351 1 9.539367 3.191465 21.121782 1 7.835788 2.742405 21.217875 1 9.039345 5.380202 22.280259 1 7.327568 4.965278 22.344037 1 9.552102 3.339692 23.725387 1 7.824056 3.005382 23.834761 1 7.488530 5.277022 24.949887 1 9.225709 5.547951 24.877581 1 9.588397 3.533008 26.387697 1 7.820222 3.329607 26.506762 1 5.221016 9.200911 27.992061 1 7.061165 7.860748 19.279726 1 5.731787 6.668937 19.371429 1 15.774555 8.355598 20.546747 1 5.585513 9.559840 20.424940 1 5.864694 6.918462 21.973672 1 7.055082 8.225588 21.896220 1 15.715328 8.412184 23.106610 1 16.813038 9.784617 22.943082 1 6.995650 8.675871 24.438258 1 5.975749 7.237846 24.541399 1 15.651413 8.535049 25.647871 1 10.870437 0.092959 25.500075 1 5.963747 0.269433 27.020238 1 12.860087 9.488999 18.674154 1 12.597224 7.753314 18.475004 1 10.943768 7.727061 20.153538 1 10.178285 9.189495 19.535528 1 12.812468 9.315283 21.103119 1 5.989152 0.701543 20.687757 1 11.172121 8.348967 22.652393 1 9.935427 9.511205 22.163218 1 5.433254 1.435490 23.157832 1 6.849915 0.424015 23.468924 1 11.320368 8.978820 25.090404 1 4.088538 -0.062693 24.736592 1 12.143423 3.958102 50.049149 1 8.318881 3.956784 50.049061 1 14.060726 7.285433 50.048881 1 6.404042 7.281042 50.049330 1 4.494717 3.954362 50.049128 1 10.236379 7.281167 50.049209 1 2.578962 0.644330 50.048822 1 6.408738 0.646345 50.048769 1 10.227380 0.647958 50.048750 1 4.669611 5.198796 24.172253 1 3.195745 5.341862 33.051677 1 4.091560 3.806586 33.116785 1 5.877814 4.746532 31.645563 1 5.110487 6.321546 31.629194 1 3.858147 3.758032 30.486976 1 3.193133 5.373014 30.324934 1 5.835584 4.362179 29.122548 1 5.347354 6.049686 29.070559 1 3.229088 5.408875 27.867206 1 3.739114 3.723668 27.859229 1 5.584842 4.148277 26.367682 1 5.499418 5.916327 26.651438 1 11.664432 2.132730 22.412192 1 12.485671 3.738532 24.998101 1 11.362595 2.372897 24.963101 1 11.179398 2.863392 27.541481 1 12.516419 4.007795 27.549281 1 12.781924 3.525716 22.420418 1 2.803371 2.323461 24.020939 1 1.724722 0.920246 23.999695 1 2.547243 2.354082 26.488698 1 1.312599 1.104086 26.560412 1 2.310339 2.142262 28.959587 1 12.182183 1.475964 29.251311 1 1.590525 2.088831 20.176740 1 13.552845 7.438576 26.538511 1 12.586288 8.606028 35.253936 1 14.089857 7.726327 35.647331 1 15.302553 8.754090 33.822129 1 8.415964 0.138590 33.686714 1 13.391810 7.196033 32.950018 1 12.415397 8.639936 32.743557 1 15.062823 8.018791 31.307363 1 14.238474 9.572110 31.185017 1 12.207138 8.448388 30.240339 1 12.981106 6.872231 30.388303 1 14.749753 7.537959 28.761163 1 14.056248 9.175188 28.649038 1 14.080513 9.498842 13.764052 1 2.567810 2.925400 13.836297 1 3.448387 0.559600 15.101829 1 10.011565 2.254830 31.058538 1 8.837747 7.883412 33.109881 1 2.557027 1.443720 33.751349 1 9.043978 6.369169 30.110442 _______________________________________________________________________________ 70. Fig. S9a, d= 39.7, reformed SAM series m E=-1706.7679 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 8.339246 3.172703 18.638055 16 8.707855 5.136760 28.091530 16 5.222173 8.414035 17.883730 16 5.905736 8.515612 27.229747 16 11.388945 9.028677 17.098240 16 5.757299 0.987824 26.143990 16 5.192954 5.590989 35.358844 16 3.800820 5.134217 26.125257 16 12.408404 3.761601 30.900348 16 2.150584 1.601832 21.854494 16 8.395763 0.030575 37.308927 16 12.737468 7.725784 28.378781 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.408429 0.683003 8.333872 14 2.588131 0.708769 8.322028 14 10.229602 0.693065 8.318297 14 10.248704 7.299256 8.279566 14 6.375571 7.306020 8.274518 14 14.035409 7.297458 8.312307 14 8.319088 3.969581 8.286299 14 4.467492 3.982342 8.314106 14 12.191166 3.964580 8.304657 14 8.321653 1.790992 9.165192 14 4.515743 1.797810 9.189011 14 12.137540 1.777173 9.178734 14 12.132826 8.412558 9.140492 14 8.311726 8.407499 8.974355 14 15.947045 8.416502 9.077250 14 10.260692 5.068524 8.989750 14 6.397451 5.090433 9.024050 14 14.061169 5.113443 9.186050 14 8.339816 1.856116 11.560172 14 4.539338 1.856069 11.600701 14 12.116257 1.824697 11.582030 14 12.103678 8.426151 11.520788 14 8.307625 8.494515 11.281148 14 15.934755 8.437493 11.422655 14 10.252605 5.077771 11.300201 14 6.387486 5.146127 11.360867 14 14.038034 5.140300 11.601246 14 10.221908 2.999912 12.411964 14 2.576804 2.912515 12.329634 14 6.479558 3.030391 12.398910 14 12.040593 6.212049 12.312800 14 4.531435 6.266927 12.295648 14 8.357141 6.261250 11.984048 14 14.038591 9.549719 12.255469 14 6.378851 9.493245 12.211272 14 10.168008 9.534001 12.253897 14 9.325787 9.158354 14.428360 14 7.040417 8.466328 14.216129 14 8.774537 5.711636 14.201996 14 5.752368 6.263417 14.334202 14 11.241004 5.829994 14.538613 14 6.962929 4.155209 14.537998 14 10.343633 3.661551 14.870429 14 6.255944 7.585625 16.197672 14 8.391794 4.094618 16.596848 14 10.336714 7.599297 15.881561 14 8.343808 6.459565 16.454674 14 7.807677 4.261591 33.376545 14 8.656721 4.575759 30.250282 14 8.615212 6.253727 34.349546 14 10.196867 4.637326 33.732786 14 10.391787 3.595215 31.607397 14 2.491715 1.314164 36.232817 14 10.330629 4.110197 36.027711 14 6.908161 4.084681 35.611010 14 4.600639 0.693189 37.068536 14 8.497665 5.489085 36.635556 14 0.487799 0.198175 36.875365 14 10.924344 2.267336 37.280829 14 2.424054 3.477718 37.157996 14 5.822412 2.716731 37.265411 14 12.210546 5.072464 37.038868 14 4.421362 4.655171 37.273600 14 2.647553 2.909696 39.460014 14 6.532465 2.791937 39.475795 14 12.113561 6.007550 39.230998 14 4.563668 5.995832 39.238553 14 8.396192 6.110990 39.030957 14 14.084918 9.404662 39.405587 14 6.443441 9.566300 39.197970 14 10.297746 9.646408 39.239036 14 10.312189 2.742870 39.483344 14 6.475904 0.595852 40.250820 14 2.597743 0.664665 40.137586 14 10.274135 0.532823 40.238090 14 10.259840 7.321659 39.865887 14 6.469996 7.262155 39.848479 14 14.081833 7.111766 39.976611 14 8.426590 3.987186 40.087608 14 4.615761 3.892919 40.287665 14 12.178523 3.912578 40.292342 14 6.427995 0.629493 42.574469 14 2.588749 0.644637 42.490938 14 12.152126 3.959928 42.603511 14 10.235071 7.296636 42.327577 14 4.528377 3.958013 42.593282 14 8.356699 3.985341 42.459683 14 10.245375 0.596312 42.562505 14 14.072970 7.247341 42.393018 14 6.444585 7.266294 42.320389 14 14.080392 5.079735 43.292983 14 6.451926 5.097314 43.270816 14 10.235860 5.116557 43.274954 14 15.999253 8.309525 43.255576 14 4.497007 1.735487 43.308445 14 8.344634 1.771218 43.289443 14 12.157462 1.729866 43.306786 14 8.330816 8.368626 43.242573 14 12.155295 8.335039 43.255184 14 14.058020 5.066642 45.639940 14 6.404292 5.066642 45.639940 14 10.231160 5.066642 45.639940 14 15.971450 8.380802 45.639940 14 8.317732 8.380802 45.639940 14 12.144590 8.380802 45.639940 14 12.144590 1.752482 45.639940 14 4.490862 1.752482 45.639940 14 8.317732 1.752482 45.639940 14 6.404302 9.485522 46.421080 14 12.144590 6.171362 46.421080 14 6.404302 2.857202 46.421080 14 14.058020 9.485522 46.421080 14 10.231160 9.485522 46.421080 14 4.490862 6.171362 46.421080 14 2.577432 2.857202 46.421080 14 8.317732 6.171362 46.421080 14 10.231160 2.857202 46.421080 14 6.404302 9.485522 48.764560 14 4.490862 6.171362 48.764560 14 10.231160 2.857202 48.764560 14 2.577432 2.857202 48.764560 14 12.144590 6.171362 48.764560 14 6.404302 2.857202 48.764560 14 8.317732 6.171362 48.764560 14 14.058020 9.485522 48.764560 14 10.231160 9.485522 48.764560 14 12.144590 3.961922 49.545700 14 6.404302 7.276082 49.545700 14 8.317732 3.961922 49.545700 14 14.058020 7.276082 49.545700 14 4.490862 3.961922 49.545700 14 10.231160 7.276082 49.545700 14 2.577432 0.647762 49.545700 14 6.404302 0.647762 49.545700 14 10.231160 0.647762 49.545700 6 8.267361 4.370164 20.099603 6 8.488440 3.621440 21.443616 6 8.342288 4.508791 22.719619 6 8.530794 3.755706 24.070575 6 8.449458 4.657932 25.338712 6 8.617817 3.904194 26.688656 6 6.057894 7.742333 19.385243 6 5.428544 8.422544 20.601087 6 6.012090 7.964966 21.940344 6 5.310033 8.637614 23.123171 6 5.899168 8.273243 24.487404 6 5.120061 8.922842 25.628907 6 12.052917 8.332397 18.665056 6 11.127057 8.469047 19.894947 6 11.780530 9.248908 21.045288 6 11.009547 9.164507 22.365445 6 5.836948 0.120400 23.469778 6 10.905621 9.806054 24.817085 6 4.206964 4.924737 33.936766 6 4.759001 5.493586 32.632329 6 4.067410 4.945862 31.384531 6 4.864732 5.192242 30.100107 6 4.072366 4.832819 28.840651 6 4.912427 4.922341 27.566429 6 12.387518 2.727847 25.651305 6 12.216592 3.068225 28.167630 6 12.578980 2.526942 29.550617 6 12.642662 2.468579 23.130735 6 1.679588 2.067607 24.509174 6 1.385118 2.273393 27.030825 6 13.552149 8.637483 36.185570 6 14.036202 9.021637 34.784436 6 13.310977 8.293804 33.650120 6 13.891976 8.645078 32.277154 6 13.089121 8.070716 31.106220 6 13.794329 8.296371 29.769826 1 14.057802 5.072224 0.530992 1 6.404727 5.068821 0.531280 1 10.227805 5.068693 0.531157 1 15.972514 8.384815 0.531352 1 8.316186 8.381993 0.531307 1 12.146116 8.384268 0.531349 1 12.139130 1.749335 0.531137 1 4.497625 1.750145 0.531031 1 8.317588 1.753109 0.531385 1 7.278260 4.849533 20.087727 1 9.031599 5.146969 19.949281 1 9.492478 3.165279 21.435241 1 7.770927 2.786411 21.508210 1 9.069350 5.339135 22.668456 1 7.344321 4.981641 22.714294 1 9.512485 3.250183 24.062469 1 7.775543 2.954783 24.150482 1 7.481555 5.187406 25.351566 1 9.222383 5.442438 25.271122 1 9.541515 3.308115 26.678275 1 7.772067 3.222885 26.860615 1 16.497677 9.165113 28.013199 1 7.135976 7.953655 19.321866 1 5.913546 6.652692 19.417725 1 15.821242 8.236229 20.590158 1 5.559482 9.513555 20.507781 1 5.924087 6.868008 22.034963 1 7.089514 8.201889 21.972877 1 15.717395 8.372787 23.108939 1 16.840060 9.732966 22.988029 1 6.957061 8.584016 24.531185 1 5.889478 7.178483 24.622397 1 15.564986 8.551451 25.636765 1 10.846708 0.074877 25.510922 1 6.188051 0.023475 26.998054 1 12.973056 8.919132 18.817479 1 12.365317 7.294266 18.489472 1 10.836853 7.464863 20.247875 1 10.191813 8.972342 19.603208 1 12.807751 8.872527 21.206541 1 6.149591 0.363592 20.740960 1 11.012314 8.115736 22.714913 1 9.952034 9.430360 22.196944 1 5.700647 1.179434 23.188446 1 6.924636 -0.033913 23.575453 1 11.090793 8.776753 25.155729 1 9.814931 9.931681 24.733753 1 12.146140 3.959413 51.049387 1 8.318750 3.958458 51.049144 1 14.059214 7.283716 51.048929 1 6.403065 7.277928 51.049306 1 4.489937 3.956054 51.049345 1 10.235620 7.280393 51.049195 1 2.579593 0.645567 51.048871 1 6.407501 0.644512 51.048811 1 10.227881 0.646800 51.048835 1 4.743259 5.007579 25.165660 1 3.165255 5.216434 34.134790 1 4.267493 3.825788 33.956663 1 5.832597 5.242479 32.570380 1 4.715841 6.593765 32.652709 1 3.904284 3.859839 31.499092 1 3.064176 5.386695 31.288567 1 5.804508 4.608979 30.135694 1 5.177305 6.250368 30.040382 1 3.198345 5.503665 28.766274 1 3.662426 3.814488 28.930728 1 5.501285 4.005664 27.422221 1 5.589572 5.785798 27.603193 1 11.583881 2.189234 23.016434 1 12.490170 3.824150 25.572116 1 11.310324 2.505712 25.542046 1 11.119727 3.071712 28.061157 1 12.523215 4.124203 28.097491 1 12.733210 3.555288 22.984050 1 2.744637 2.339828 24.595732 1 1.625689 0.970151 24.610689 1 2.481094 2.396997 27.087242 1 1.190159 1.193522 27.153012 1 2.160649 2.236035 29.586969 1 11.994727 1.630625 29.810391 1 1.510402 2.084696 20.768415 1 13.733752 7.536165 27.482175 1 12.451980 8.586775 36.235013 1 13.953677 7.666182 36.514391 1 15.124476 8.850937 34.730016 1 8.151941 0.166497 34.651240 1 13.353082 7.200999 33.805284 1 12.238710 8.556736 33.677161 1 14.933610 8.281839 32.225293 1 13.955581 9.743133 32.175047 1 12.089420 8.537582 31.086304 1 12.922485 6.989355 31.247574 1 14.734202 7.726000 29.731312 1 14.030905 9.362415 29.629985 1 14.089385 9.491541 13.758714 1 2.562107 2.907231 13.834154 1 3.511973 0.536543 15.146382 1 10.079024 2.128299 31.713854 1 8.593136 7.676179 33.889450 1 2.559171 1.376779 34.726333 1 8.615659 6.042631 30.591687 _______________________________________________________________________________ 71. Fig. S9a, d= 40.7, reformed SAM series m E=-1705.6245 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 8.313746 3.265679 18.967832 16 8.837371 5.161142 28.385635 16 5.213453 8.360273 17.917223 16 5.936947 8.501724 27.249793 16 11.454403 8.859188 17.170571 16 5.912191 0.823498 26.164653 16 5.146963 5.588634 36.385459 16 3.823189 5.095670 27.114537 16 12.193420 3.944292 31.493749 16 2.169813 1.576456 22.507887 16 8.316206 0.056977 38.266096 16 12.807948 7.842030 29.248764 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.408709 0.669558 8.333232 14 2.588639 0.693056 8.322729 14 10.233389 0.681003 8.318012 14 10.246525 7.290203 8.280807 14 6.376662 7.296934 8.274319 14 14.038341 7.286956 8.315152 14 8.315415 3.957061 8.285348 14 4.467286 3.971235 8.315910 14 12.187127 3.956113 8.306518 14 8.324135 1.776290 9.161923 14 4.513423 1.782437 9.187594 14 12.140932 1.764409 9.176356 14 12.133021 8.399291 9.141897 14 8.309926 8.392820 8.990238 14 15.950961 8.405989 9.081833 14 10.253087 5.059220 8.990060 14 6.396558 5.082283 9.022921 14 14.060346 5.100396 9.189311 14 8.335290 1.832869 11.556981 14 4.533327 1.827037 11.596756 14 12.128669 1.797698 11.578990 14 12.099861 8.408766 11.522473 14 8.303429 8.455229 11.303335 14 15.939373 8.419228 11.432562 14 10.248289 5.060282 11.303212 14 6.381954 5.123822 11.359118 14 14.038779 5.123252 11.604296 14 10.233621 2.969768 12.390605 14 2.579952 2.894352 12.329132 14 6.466826 3.004470 12.380523 14 12.038397 6.193485 12.312229 14 4.532742 6.248709 12.305121 14 8.351942 6.220284 12.018136 14 14.036753 9.528282 12.256417 14 6.382970 9.472034 12.232157 14 10.161725 9.506116 12.266672 14 9.345411 9.108058 14.453601 14 7.042991 8.449136 14.243603 14 8.707497 5.634631 14.242239 14 5.767515 6.247053 14.340353 14 11.229393 5.754897 14.528452 14 6.874395 4.056754 14.599838 14 10.220930 3.658262 14.793726 14 6.257781 7.552997 16.226058 14 8.365258 4.034754 16.862497 14 10.336006 7.525218 15.901480 14 8.339714 6.402444 16.490248 14 7.535606 3.996763 34.378268 14 8.543276 4.493683 30.470170 14 8.406461 6.051537 35.239860 14 9.894092 4.400012 34.521916 14 10.180104 3.641781 32.205893 14 2.410115 1.308855 37.207302 14 10.323960 4.113762 36.863196 14 6.882946 4.067789 36.635936 14 4.451695 0.816871 38.225880 14 8.488604 5.457264 37.587568 14 0.407889 0.198852 37.844072 14 10.907420 2.319910 38.222163 14 2.379406 3.469497 38.144801 14 5.794520 2.731386 38.301236 14 12.179922 5.060466 37.979604 14 4.367853 4.643908 38.278072 14 2.627449 2.890674 40.449035 14 6.502235 2.789985 40.506889 14 12.100967 5.980250 40.200759 14 4.543931 5.983266 40.241356 14 8.382890 6.090869 39.991905 14 14.056459 9.401843 40.360994 14 6.422411 9.559936 40.167011 14 10.270514 9.603181 40.292552 14 10.301332 2.751239 40.446386 14 6.459294 0.581846 41.251201 14 2.564073 0.652029 41.142558 14 10.250359 0.535451 41.195717 14 10.239182 7.271264 40.872985 14 6.462411 7.251974 40.827855 14 14.058201 7.111752 40.947682 14 8.412693 3.982614 41.074883 14 4.579953 3.888604 41.298153 14 12.167805 3.902098 41.281153 14 6.418265 0.618684 43.571074 14 2.575205 0.628317 43.495428 14 12.138479 3.951196 43.591435 14 10.232170 7.283372 43.326104 14 4.507105 3.953083 43.600874 14 8.344431 3.975445 43.452418 14 10.231473 0.594821 43.527458 14 14.062015 7.245293 43.373692 14 6.435281 7.264041 43.300270 14 14.061552 5.075242 44.292454 14 6.437356 5.092341 44.264631 14 10.226955 5.105357 44.272291 14 15.993091 8.312069 44.242995 14 4.487336 1.729192 44.304834 14 8.335765 1.759331 44.285002 14 12.141616 1.724599 44.300328 14 8.324858 8.349468 44.236290 14 12.147996 8.329298 44.255137 14 14.058020 5.066642 46.639940 14 6.404292 5.066642 46.639940 14 10.231160 5.066642 46.639940 14 15.971450 8.380802 46.639940 14 8.317732 8.380802 46.639940 14 12.144590 8.380802 46.639940 14 12.144590 1.752482 46.639940 14 4.490862 1.752482 46.639940 14 8.317732 1.752482 46.639940 14 6.404302 9.485522 47.421080 14 12.144590 6.171362 47.421080 14 6.404302 2.857202 47.421080 14 14.058020 9.485522 47.421080 14 10.231160 9.485522 47.421080 14 4.490862 6.171362 47.421080 14 2.577432 2.857202 47.421080 14 8.317732 6.171362 47.421080 14 10.231160 2.857202 47.421080 14 6.404302 9.485522 49.764560 14 4.490862 6.171362 49.764560 14 10.231160 2.857202 49.764560 14 2.577432 2.857202 49.764560 14 12.144590 6.171362 49.764560 14 6.404302 2.857202 49.764560 14 8.317732 6.171362 49.764560 14 14.058020 9.485522 49.764560 14 10.231160 9.485522 49.764560 14 12.144590 3.961922 50.545700 14 6.404302 7.276082 50.545700 14 8.317732 3.961922 50.545700 14 14.058020 7.276082 50.545700 14 4.490862 3.961922 50.545700 14 10.231160 7.276082 50.545700 14 2.577432 0.647762 50.545700 14 6.404302 0.647762 50.545700 14 10.231160 0.647762 50.545700 6 8.280155 4.430056 20.458626 6 8.463672 3.636087 21.777142 6 8.379721 4.507964 23.064732 6 8.548890 3.735432 24.401381 6 8.532139 4.649882 25.658567 6 8.668702 3.909767 27.014406 6 6.070674 7.728212 19.423470 6 5.413369 8.390888 20.634887 6 5.994136 7.946608 21.981062 6 5.275481 8.605523 23.160319 6 5.852593 8.222043 24.524280 6 16.557665 8.853622 25.676772 6 11.992440 8.024632 18.720675 6 11.082607 8.253758 19.952252 6 11.780246 9.013032 21.091275 6 11.002392 8.999614 22.411840 6 11.647926 9.846551 23.515901 6 10.935430 9.690221 24.858641 6 4.184782 4.922383 34.946004 6 4.632346 5.616148 33.657170 6 4.015553 4.988794 32.402180 6 4.796858 5.317850 31.125439 6 4.047281 4.924833 29.849586 6 4.903274 5.071370 28.592249 6 12.392845 2.763208 26.278628 6 12.173515 3.186307 28.773434 6 12.451751 2.675024 30.187570 6 12.659392 2.447204 23.773882 6 1.683306 2.059004 25.161890 6 1.330073 2.322741 27.683315 6 13.476772 8.691571 37.102756 6 13.945553 9.115735 35.704574 6 13.269454 8.365819 34.550824 6 13.815779 8.802412 33.185668 6 13.080243 8.177851 31.994310 6 13.797230 8.453858 30.671475 1 14.057739 5.071863 0.530905 1 6.405080 5.068258 0.531159 1 10.228261 5.068122 0.531047 1 15.971909 8.383809 0.531230 1 8.317305 8.381454 0.531175 1 12.145972 8.383668 0.531219 1 12.139297 1.750223 0.530975 1 4.497409 1.749359 0.530907 1 8.317738 1.752273 0.531283 1 7.310248 4.946859 20.450640 1 9.074176 5.179050 20.331824 1 9.438108 3.119353 21.750813 1 7.696704 2.845156 21.826927 1 9.146197 5.301508 23.012181 1 7.407211 5.029581 23.079564 1 9.502402 3.179851 24.378821 1 7.756497 2.973207 24.491660 1 7.598056 5.236982 25.671286 1 9.349977 5.385757 25.572021 1 9.554559 3.260701 27.011100 1 7.785278 3.285986 27.211768 1 16.474906 9.025753 28.063686 1 7.141039 7.975462 19.363223 1 5.964696 6.633877 19.461232 1 15.811036 8.175903 20.614081 1 5.511500 9.486349 20.541527 1 5.925007 6.847983 22.073374 1 7.067185 8.201968 22.023173 1 15.682355 8.344869 23.129260 1 16.813856 9.702052 23.042770 1 6.911371 8.534423 24.571970 1 5.847301 7.124406 24.643140 1 15.539903 8.441489 25.728436 1 10.748174 0.001333 25.540099 1 11.893630 9.809190 27.087821 1 12.990941 8.453709 18.898531 1 12.138606 6.957314 18.510850 1 10.735168 7.274501 20.327814 1 10.175712 8.801715 19.648685 1 12.778126 8.571547 21.263482 1 6.220407 0.111506 20.772861 1 10.911077 7.955873 22.764420 1 9.971699 9.357207 22.243713 1 5.892269 0.967517 23.218157 1 12.710291 9.575300 23.638890 1 10.994190 8.653031 25.215931 1 4.129214 0.001527 24.759144 1 12.145633 3.958419 52.049222 1 8.317556 3.957700 52.049072 1 14.060293 7.284266 52.048862 1 6.401698 7.277721 52.049164 1 4.490229 3.956984 52.049168 1 10.233668 7.279859 52.049136 1 2.578671 0.644503 52.048786 1 6.408294 0.644465 52.048652 1 10.227738 0.645233 52.048686 1 4.810370 5.067828 26.192990 1 3.125367 5.089745 35.186810 1 4.368616 3.837285 34.889950 1 5.729478 5.536105 33.588037 1 4.403258 6.692110 33.709512 1 3.976726 3.892361 32.518320 1 14.449676 5.312617 32.295063 1 5.775819 4.801049 31.159239 1 5.032682 6.395636 31.090296 1 14.616679 5.543742 29.763048 1 3.698047 3.882587 29.926193 1 5.605996 4.230470 28.502607 1 5.483153 6.005267 28.601002 1 11.600496 2.166323 23.655739 1 12.530389 3.855013 26.182342 1 11.312237 2.574743 26.144464 1 11.081536 3.251603 28.629088 1 12.542819 4.220842 28.683833 1 12.749329 3.532062 23.618402 1 2.756088 2.307776 25.249983 1 1.604126 0.965628 25.289708 1 2.428562 2.390409 27.766428 1 1.070737 1.258693 27.821145 1 2.031057 2.388926 30.295019 1 11.850530 1.785693 30.429909 1 1.541926 2.065997 21.417812 1 13.840413 7.629965 28.402459 1 12.378536 8.632917 37.161695 1 13.889898 7.714078 37.398839 1 15.041760 8.998630 35.652456 1 8.010441 0.254694 35.583549 1 13.404120 7.275636 34.672142 1 12.180479 8.543074 34.587633 1 14.887956 8.546476 33.127709 1 13.767985 9.902300 33.106447 1 12.050571 8.572954 31.949279 1 12.982367 7.087945 32.126257 1 14.765781 7.934690 30.654355 1 13.983079 9.531338 30.549059 1 14.085071 9.476777 13.761260 1 2.568753 2.878107 13.834518 1 3.565238 0.478171 15.192032 1 9.983107 2.149031 32.246542 1 8.237816 7.440731 34.709758 1 2.561306 1.344188 35.710405 1 8.359842 5.927149 30.905660 _______________________________________________________________________________ 72. Fig. S9a, d= 41.2, reformed SAM series m E=-1705.1809 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 8.294251 3.318931 19.029224 16 8.763511 5.174384 28.467162 16 5.167729 8.310099 17.869540 16 5.973169 8.439008 27.185426 16 11.492333 8.783887 17.169319 16 6.118259 0.726237 26.025121 16 5.118735 5.614415 36.952112 16 3.870856 5.024029 27.709142 16 12.080782 4.052273 31.852156 16 2.222001 1.514345 22.900268 16 8.263835 0.132092 38.815863 16 12.843281 7.921796 29.799572 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.406492 0.672319 8.330815 14 2.586266 0.694862 8.320327 14 10.229353 0.681978 8.315657 14 10.244265 7.291098 8.279306 14 6.373885 7.299708 8.272081 14 14.035636 7.288992 8.311923 14 8.311928 3.957989 8.281194 14 4.465641 3.972149 8.312744 14 12.186064 3.957125 8.303864 14 8.320820 1.778462 9.157279 14 4.510663 1.783624 9.182801 14 12.138143 1.765311 9.169763 14 12.130527 8.401413 9.137332 14 8.307692 8.394603 8.983953 14 15.947130 8.407611 9.081672 14 10.250715 5.057944 8.981935 14 6.395634 5.083930 9.015784 14 14.059631 5.102099 9.179597 14 8.335378 1.834546 11.551497 14 4.535555 1.830815 11.589543 14 12.129615 1.798047 11.570967 14 12.100684 8.409938 11.516414 14 8.304034 8.456480 11.294425 14 15.938573 8.420035 11.429630 14 10.250973 5.061886 11.291609 14 6.388806 5.125834 11.348331 14 14.043496 5.125917 11.591407 14 10.235685 2.970488 12.380352 14 2.579129 2.898464 12.320695 14 6.468035 3.007479 12.372511 14 12.043377 6.191869 12.297754 14 4.538326 6.247031 12.292617 14 8.356724 6.222109 12.009892 14 14.035861 9.530202 12.256281 14 6.383522 9.473808 12.221962 14 10.162706 9.510501 12.256078 14 9.345440 9.110231 14.440565 14 7.045626 8.449373 14.227027 14 8.704876 5.622846 14.233031 14 5.779646 6.231418 14.320360 14 11.231380 5.743590 14.509178 14 6.873491 4.044003 14.596784 14 10.206545 3.659050 14.781138 14 6.261020 7.534591 16.198853 14 8.367646 4.038195 16.895660 14 10.338409 7.516255 15.870523 14 8.346756 6.397725 16.478277 14 7.474239 3.988164 34.901648 14 8.454164 4.491284 30.541350 14 8.342863 6.047159 35.782968 14 9.833643 4.423775 34.995175 14 10.069628 3.738401 32.580948 14 2.365624 1.334217 37.698543 14 10.303151 4.128428 37.353000 14 6.868233 4.088912 37.166670 14 4.374200 0.871489 38.793400 14 8.478862 5.453990 38.127737 14 0.374973 0.195862 38.330114 14 10.856249 2.314581 38.707243 14 2.336047 3.490478 38.656399 14 5.772977 2.739840 38.839311 14 12.148026 5.095418 38.461148 14 4.347621 4.642879 38.813174 14 2.606569 2.871365 40.953365 14 6.477645 2.777176 41.037204 14 12.089135 5.976675 40.694039 14 4.526258 5.982655 40.764565 14 8.357804 6.084770 40.523814 14 14.048536 9.403379 40.887124 14 6.403703 9.552345 40.650401 14 10.260007 9.573718 40.806279 14 10.270448 2.734882 40.939043 14 6.444583 0.569223 41.768225 14 2.544668 0.635581 41.646401 14 10.246975 0.526753 41.706385 14 10.228702 7.255644 41.387992 14 6.439511 7.255595 41.333320 14 14.040092 7.106370 41.453399 14 8.395168 3.967237 41.589657 14 4.555775 3.877408 41.819334 14 12.141184 3.881388 41.774394 14 6.403674 0.609949 44.089163 14 2.560224 0.619899 44.000685 14 12.123074 3.940744 44.093212 14 10.219647 7.265556 43.845155 14 4.488028 3.939371 44.121101 14 8.329754 3.963473 43.960821 14 10.223440 0.584083 44.038937 14 14.050996 7.232395 43.885005 14 6.420164 7.245879 43.811339 14 14.043772 5.069186 44.799143 14 6.424834 5.081861 44.766216 14 10.209323 5.092820 44.778732 14 15.978715 8.301603 44.747767 14 4.471176 1.711520 44.813543 14 8.326246 1.749472 44.784891 14 12.129217 1.712483 44.805765 14 8.310627 8.341457 44.739460 14 12.140296 8.316897 44.761021 14 14.058020 5.066642 47.139940 14 6.404292 5.066642 47.139940 14 10.231160 5.066642 47.139940 14 15.971450 8.380802 47.139940 14 8.317732 8.380802 47.139940 14 12.144590 8.380802 47.139940 14 12.144590 1.752482 47.139940 14 4.490862 1.752482 47.139940 14 8.317732 1.752482 47.139940 14 6.404302 9.485522 47.921080 14 12.144590 6.171362 47.921080 14 6.404302 2.857202 47.921080 14 14.058020 9.485522 47.921080 14 10.231160 9.485522 47.921080 14 4.490862 6.171362 47.921080 14 2.577432 2.857202 47.921080 14 8.317732 6.171362 47.921080 14 10.231160 2.857202 47.921080 14 6.404302 9.485522 50.264560 14 4.490862 6.171362 50.264560 14 10.231160 2.857202 50.264560 14 2.577432 2.857202 50.264560 14 12.144590 6.171362 50.264560 14 6.404302 2.857202 50.264560 14 8.317732 6.171362 50.264560 14 14.058020 9.485522 50.264560 14 10.231160 9.485522 50.264560 14 12.144590 3.961922 51.045700 14 6.404302 7.276082 51.045700 14 8.317732 3.961922 51.045700 14 14.058020 7.276082 51.045700 14 4.490862 3.961922 51.045700 14 10.231160 7.276082 51.045700 14 2.577432 0.647762 51.045700 14 6.404302 0.647762 51.045700 14 10.231160 0.647762 51.045700 6 8.303949 4.474705 20.536451 6 8.464305 3.669212 21.853504 6 8.419772 4.537986 23.142608 6 8.558527 3.752709 24.478846 6 8.561490 4.661155 25.737813 6 8.654583 3.916927 27.096450 6 6.051929 7.713178 19.372959 6 5.387094 8.374909 20.580243 6 5.979888 7.934292 21.919332 6 5.255263 8.570121 23.106680 6 5.868580 8.197786 24.456753 6 5.086924 8.791906 25.624853 6 11.940876 7.815987 18.673205 6 11.060142 8.092758 19.913018 6 11.777099 8.865773 21.027143 6 10.992492 8.906063 22.342232 6 11.693834 9.714845 23.436519 6 11.006160 9.603455 24.795949 6 4.134420 4.923590 35.548444 6 4.551408 5.635922 34.266771 6 3.990483 4.965236 33.011402 6 4.749149 5.379271 31.746402 6 4.028708 4.974530 30.459887 6 4.877496 5.231740 29.221485 6 12.431463 2.764512 26.648132 6 12.127482 3.275197 29.129248 6 12.374645 2.777750 30.552228 6 12.729059 2.382474 24.185390 6 1.743757 2.008563 25.577778 6 12.773265 2.358002 28.082748 6 13.512401 8.748801 37.638453 6 13.939465 9.217162 36.245590 6 13.287169 8.428607 35.106270 6 13.810855 8.869597 33.734559 6 13.092998 8.221986 32.546991 6 13.801051 8.548788 31.235094 1 14.057576 5.072541 0.530882 1 6.405050 5.069071 0.531136 1 10.227539 5.068435 0.531029 1 15.971964 8.384100 0.531220 1 8.317116 8.381290 0.531163 1 12.145483 8.383482 0.531202 1 12.139293 1.750593 0.530949 1 4.496906 1.749305 0.530876 1 8.317746 1.752654 0.531260 1 7.352964 5.022233 20.535722 1 9.123312 5.194645 20.412740 1 9.418426 3.113512 21.821654 1 7.667936 2.905490 21.905726 1 9.218766 5.298636 23.093914 1 7.469422 5.099214 23.165198 1 9.493629 3.165816 24.458282 1 7.739383 3.018291 24.559980 1 7.646897 5.281396 25.742209 1 9.406563 5.370260 25.666759 1 9.543500 3.274317 27.126669 1 7.766086 3.292574 27.261159 1 16.497946 8.914513 28.014478 1 7.115815 7.983757 19.304054 1 5.970264 6.617976 19.423961 1 15.789283 8.147027 20.562690 1 5.473025 9.468958 20.482703 1 5.929840 6.832843 22.006204 1 7.050220 8.206062 21.962174 1 15.669847 8.275681 23.089325 1 16.759445 9.668990 22.994097 1 6.913616 8.552580 24.485976 1 5.908789 7.100050 24.563571 1 15.560640 8.354123 25.680494 1 10.726321 -0.061692 25.501497 1 11.672738 9.884658 27.109732 1 12.984674 8.099680 18.869341 1 11.941147 6.753273 18.403131 1 10.712566 7.127203 20.320271 1 10.151755 8.640098 19.611007 1 12.761049 8.397983 21.216080 1 6.251503 -0.046219 20.685676 1 10.837584 7.868079 22.697252 1 9.984108 9.322354 22.167188 1 5.995793 0.833147 23.133019 1 12.740237 9.380360 23.542137 1 11.037330 8.568612 25.163672 1 4.211320 -0.033331 24.726139 1 12.144488 3.957251 52.549223 1 8.316599 3.957305 52.549005 1 14.060204 7.282748 52.548770 1 6.400960 7.276835 52.549160 1 4.490836 3.956608 52.549122 1 10.231747 7.278849 52.549134 1 2.577712 0.643876 52.548700 1 6.407384 0.644783 52.548643 1 10.227427 0.644750 52.548671 1 4.843224 5.378250 26.839244 1 3.075748 5.065847 35.807446 1 4.343442 3.844671 35.491102 1 5.652056 5.621896 34.208479 1 4.253277 6.693745 34.313386 1 4.056439 3.867539 33.119692 1 14.398221 5.194730 32.904592 1 5.760417 4.928666 31.774635 1 4.910327 6.472969 31.747908 1 14.555778 5.526031 30.391200 1 3.765713 3.905131 30.506732 1 5.725191 4.530549 29.185645 1 5.287486 6.252061 29.219495 1 11.670614 2.107338 24.071704 1 12.602044 3.850398 26.524055 1 11.351959 2.600150 26.471062 1 11.044863 3.361933 28.952007 1 12.529651 4.294531 29.019633 1 12.821669 3.467400 24.026742 1 2.816066 2.242910 25.678762 1 1.639031 0.922276 25.737915 1 2.389148 2.387147 28.209423 1 0.986331 1.308617 28.240923 1 1.953306 2.508992 30.682113 1 11.778248 1.883542 30.782099 1 1.566824 2.025322 21.830635 1 13.893220 7.704782 28.972257 1 12.422229 8.612852 37.699136 1 13.993822 7.801090 37.918389 1 15.038723 9.158887 36.172723 1 7.940925 0.340799 36.127360 1 13.461248 7.345287 35.240360 1 12.191134 8.564695 35.146941 1 14.891916 8.644765 33.677944 1 7.993205 0.026433 33.653697 1 12.047790 8.573147 32.514695 1 13.046329 7.126744 32.673440 1 14.790109 8.072775 31.215376 1 13.939448 9.634865 31.133632 1 14.076555 9.482939 13.756868 1 2.560418 2.887845 13.822509 1 3.570501 0.472875 15.191889 1 9.881395 2.239229 32.647149 1 8.025582 7.432018 35.308444 1 2.568714 1.365975 36.210407 1 8.282241 5.944462 30.929822 _______________________________________________________________________________ 73. Fig. S9a, d= 34.7, reformed SAM series n E=-1710.5410 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 8.334586 2.270550 17.154702 16 8.652823 5.686163 25.570671 16 4.915691 7.693675 17.602037 16 6.433192 8.420377 26.709664 16 11.716135 8.314021 16.926910 16 5.692473 1.030521 24.731009 16 4.910633 5.897232 30.559100 16 3.711840 5.030246 21.492792 16 12.554518 3.354552 28.667591 16 2.075950 1.623571 19.522624 16 8.500544 0.664255 32.418310 16 12.228276 6.417297 24.348504 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.413178 0.649949 8.309616 14 2.585205 0.687543 8.279829 14 10.236429 0.651681 8.304314 14 10.257795 7.287167 8.264028 14 6.383739 7.304810 8.256771 14 14.045774 7.274560 8.305760 14 8.313387 3.937680 8.261043 14 4.450467 3.947127 8.275634 14 12.171765 3.936453 8.285228 14 8.329050 1.751352 9.122387 14 4.506069 1.755817 9.120483 14 12.148015 1.736964 9.136334 14 12.143637 8.389140 9.127895 14 8.326119 8.402880 8.938919 14 15.955924 8.383016 9.096657 14 10.240084 5.054609 8.940049 14 6.379098 5.071560 8.907808 14 14.052601 5.072586 9.125394 14 8.364501 1.777628 11.493536 14 4.509289 1.776938 11.496283 14 12.157364 1.713555 11.516225 14 12.120285 8.387018 11.500702 14 8.343392 8.400664 11.236561 14 15.956923 8.367694 11.456813 14 10.326122 4.986885 11.238375 14 6.407840 5.087423 11.196444 14 14.079727 5.061816 11.502008 14 10.273325 2.896519 12.280495 14 2.584065 2.850241 12.272893 14 6.452453 2.953247 12.171901 14 12.113695 6.152654 12.202967 14 4.568865 6.153637 12.206290 14 8.405994 6.142493 11.822491 14 14.053145 9.495369 12.260032 14 6.439058 9.387505 12.205091 14 10.172641 9.477530 12.235886 14 9.450462 9.198976 14.477267 14 7.166888 8.597466 14.300700 14 7.686974 6.203637 14.006889 14 5.173234 5.739354 14.475038 14 11.123582 5.638898 14.253961 14 6.588609 3.908931 14.310761 14 10.562468 3.441197 14.573285 14 6.235770 7.250000 15.979586 14 8.495350 3.812723 15.646473 14 10.311388 7.330770 15.640015 14 8.359843 6.122076 16.285445 14 7.935800 6.095417 29.208742 14 9.467335 5.636998 27.550703 14 9.463633 7.096975 30.672966 14 11.580041 6.204748 29.999230 14 10.505401 3.986652 28.894582 14 2.518446 1.522177 31.914976 14 10.039511 4.078562 31.336632 14 6.859539 4.677359 30.863162 14 4.728317 0.751513 31.856255 14 8.448074 5.686199 32.211689 14 0.566010 0.211902 31.901155 14 10.460314 1.947810 32.322254 14 2.241418 3.784061 32.200500 14 5.745182 2.949453 32.234557 14 11.945623 5.282698 32.106381 14 4.293969 4.819436 32.409361 14 2.590031 2.976143 34.465865 14 6.478003 2.931420 34.462680 14 12.048150 6.142984 34.307102 14 4.511148 6.112776 34.349129 14 8.371291 6.156454 34.470508 14 14.130589 9.617405 34.510129 14 6.449273 9.578037 34.258739 14 10.274695 9.750997 34.166471 14 10.292869 2.781058 34.518422 14 6.424319 0.719928 35.221411 14 2.594135 0.713304 35.148659 14 10.347253 0.611836 35.355554 14 10.242125 7.461118 35.003314 14 6.417493 7.322615 35.026187 14 14.035338 7.271445 34.954890 14 8.407277 3.963758 35.242231 14 4.547667 3.971230 35.316636 14 12.137949 4.000930 35.276767 14 6.411904 0.662724 37.552201 14 2.587443 0.668068 37.494884 14 12.124189 3.985024 37.591306 14 10.239324 7.340795 37.404934 14 4.491152 3.980715 37.622652 14 8.337957 3.951799 37.561971 14 10.261882 0.614497 37.643833 14 14.045392 7.303690 37.385693 14 6.408184 7.288458 37.419965 14 14.045345 5.115524 38.289451 14 6.428684 5.094887 38.292881 14 10.219365 5.130709 38.287366 14 15.970509 8.326718 38.288857 14 4.490445 1.755504 38.312121 14 8.332322 1.747872 38.318401 14 12.172034 1.764756 38.317490 14 8.315428 8.392838 38.259876 14 12.150946 8.385134 38.275085 14 14.058020 5.066642 40.639940 14 6.404292 5.066642 40.639940 14 10.231160 5.066642 40.639940 14 15.971450 8.380802 40.639940 14 8.317732 8.380802 40.639940 14 12.144590 8.380802 40.639940 14 12.144590 1.752482 40.639940 14 4.490862 1.752482 40.639940 14 8.317732 1.752482 40.639940 14 6.404302 9.485522 41.421080 14 12.144590 6.171362 41.421080 14 6.404302 2.857202 41.421080 14 14.058020 9.485522 41.421080 14 10.231160 9.485522 41.421080 14 4.490862 6.171362 41.421080 14 2.577432 2.857202 41.421080 14 8.317732 6.171362 41.421080 14 10.231160 2.857202 41.421080 14 6.404302 9.485522 43.764560 14 4.490862 6.171362 43.764560 14 10.231160 2.857202 43.764560 14 2.577432 2.857202 43.764560 14 12.144590 6.171362 43.764560 14 6.404302 2.857202 43.764560 14 8.317732 6.171362 43.764560 14 14.058020 9.485522 43.764560 14 10.231160 9.485522 43.764560 14 12.144590 3.961922 44.545700 14 6.404302 7.276082 44.545700 14 8.317732 3.961922 44.545700 14 14.058020 7.276082 44.545700 14 4.490862 3.961922 44.545700 14 10.231160 7.276082 44.545700 14 2.577432 0.647762 44.545700 14 6.404302 0.647762 44.545700 14 10.231160 0.647762 44.545700 6 7.892194 3.315596 18.576003 6 8.109691 2.589230 19.895105 6 8.233979 3.635688 20.989454 6 8.435234 3.123574 22.405675 6 8.704209 4.322874 23.302689 6 8.711964 4.044911 24.796095 6 6.099741 8.050621 18.952193 6 5.324548 8.454084 20.200753 6 6.164365 8.273366 21.459480 6 5.411808 8.662560 22.725292 6 6.216860 8.412630 23.995425 6 5.440331 8.820218 25.237820 6 12.328775 7.011087 18.066067 6 11.611996 7.066477 19.412332 6 11.881685 8.360764 20.180426 6 10.996009 8.530450 21.414681 6 11.455903 9.675955 22.317845 6 10.645511 9.759269 23.607807 6 4.098977 4.916460 29.218954 6 4.830479 5.072066 27.895899 6 4.089285 4.473510 26.700429 6 4.888181 4.696832 25.414465 6 4.082475 4.468341 24.140950 6 4.875800 4.797365 22.880935 6 12.464905 2.535597 23.416118 6 12.302588 2.736110 25.936769 6 12.589479 2.127480 27.306900 6 12.607997 2.393065 20.883499 6 1.700212 1.920033 22.215258 6 1.438744 1.973530 24.764291 6 14.368014 9.195689 31.265249 6 14.412054 9.608621 29.794642 6 13.700792 8.543733 28.963428 6 13.894818 8.619713 27.454084 6 12.982889 7.647834 26.698816 6 13.394456 7.504495 25.240983 1 14.058670 5.075605 0.530796 1 6.405607 5.069799 0.531104 1 10.228010 5.068565 0.531025 1 15.971149 8.380770 0.531112 1 8.318262 8.377346 0.531057 1 12.146407 8.379821 0.531117 1 12.137552 1.750293 0.530699 1 4.496459 1.747654 0.530690 1 8.317883 1.751320 0.531133 1 6.854377 3.672972 18.484018 1 8.547271 4.201756 18.544032 1 9.034327 1.989345 19.844276 1 7.282874 1.888799 20.095187 1 9.081910 4.297642 20.735244 1 7.340842 4.287680 20.973787 1 9.276810 2.408536 22.443787 1 7.542797 2.576366 22.754572 1 7.926918 5.080790 23.097325 1 9.658126 4.799862 23.018792 1 9.613768 3.502759 25.105766 1 7.831212 3.460166 25.097269 1 5.621318 8.990799 27.624305 1 6.791995 8.849982 18.651959 1 6.687073 7.136809 19.135987 1 15.893405 7.838899 20.293680 1 16.474928 9.502229 20.102724 1 6.475143 7.215347 21.531597 1 7.096808 8.857392 21.374200 1 15.946280 8.093425 22.769404 1 16.605016 9.728463 22.674207 1 7.174854 8.958133 23.953715 1 6.489995 7.346511 24.072262 1 15.972336 8.270047 25.280002 1 16.682941 9.894410 25.222002 1 4.854131 0.867376 25.774543 1 13.407476 7.207835 18.178070 1 12.222258 6.031177 17.577994 1 11.937225 6.203631 20.023195 1 10.527218 6.948059 19.246399 1 12.945322 8.380496 20.480187 1 11.735113 9.220752 19.504239 1 10.998746 7.599239 22.006410 1 9.951276 8.695986 21.098154 1 5.661078 0.692196 21.774597 1 12.520522 9.520765 22.569727 1 10.630588 8.778923 24.105257 1 3.873191 0.133400 23.404294 1 12.143216 3.958904 46.048831 1 8.320046 3.959547 46.048778 1 14.058853 7.278487 46.048823 1 6.403464 7.281757 46.048874 1 4.492992 3.954921 46.049004 1 10.231585 7.280640 46.048918 1 2.576127 0.647106 46.048507 1 6.404079 0.647328 46.048626 1 10.232818 0.651648 46.048637 1 4.621554 5.119658 20.500109 1 3.069187 5.304197 29.177747 1 4.044779 3.869374 29.553526 1 5.830715 4.611305 27.966107 1 5.008738 6.139873 27.690594 1 3.902422 3.396287 26.853725 1 3.095036 4.943425 26.613949 1 5.776440 4.043937 25.416253 1 5.278532 5.728866 25.419337 1 3.168512 5.084537 24.180298 1 3.748482 3.422275 24.086859 1 5.572623 3.982922 22.638688 1 5.453351 5.721665 23.019685 1 11.548898 2.108051 20.792244 1 12.613341 3.628391 23.412232 1 11.375958 2.378677 23.315593 1 11.209750 2.796341 25.802017 1 12.660124 3.776519 25.908847 1 12.690806 3.487106 20.803220 1 2.772263 2.179111 22.251699 1 1.636819 0.821077 22.265488 1 2.538500 2.022953 24.841844 1 1.191875 0.904781 24.827523 1 2.132474 1.725616 27.361748 1 11.913322 1.294778 27.539841 1 1.334536 2.109235 18.504625 1 12.921171 6.396529 23.188233 1 13.453578 8.619765 31.487220 1 15.242403 8.586681 31.539401 1 15.465884 9.727024 29.491117 1 8.184979 0.643203 29.645351 1 14.028107 7.546247 29.308219 1 12.621368 8.592889 29.204152 1 14.947845 8.386173 27.224418 1 13.708785 9.644817 27.090678 1 11.940606 8.001170 26.759032 1 12.991592 6.658226 27.188346 1 14.394811 7.051189 25.178033 1 13.417192 8.489307 24.750559 1 14.074830 9.485471 13.762349 1 2.598159 2.851811 13.775158 1 3.932955 0.485205 15.312382 1 9.699530 2.738161 28.564991 1 9.290481 8.588809 30.801613 1 10.289337 6.889703 27.553371 1 6.818366 7.009174 28.811285 _______________________________________________________________________________ 74. Fig. S9a, d= 35.7, reformed SAM series n E=-1710.4670 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 8.334572 2.523990 17.552740 16 8.833222 5.704001 26.232721 16 4.949209 7.919227 17.612582 16 6.075162 8.372399 26.815727 16 11.688179 8.477134 17.031940 16 5.840642 1.048654 25.040233 16 4.931614 5.827641 31.457778 16 3.782592 5.045452 22.405346 16 12.715368 3.203894 29.233145 16 2.106687 1.686449 20.088691 16 8.483762 0.640781 33.406700 16 12.324177 6.546582 25.158574 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.406983 0.666810 8.317607 14 2.586848 0.709715 8.296272 14 10.234881 0.652628 8.319245 14 10.252633 7.294369 8.267109 14 6.380027 7.315619 8.265380 14 14.042271 7.282270 8.315677 14 8.297263 3.946175 8.266509 14 4.438018 3.963100 8.291017 14 12.177248 3.929283 8.292204 14 8.326784 1.761840 9.133507 14 4.509514 1.777495 9.160630 14 12.139457 1.740071 9.170529 14 12.138552 8.403820 9.130336 14 8.325028 8.420942 8.940556 14 15.951437 8.383737 9.123612 14 10.239261 5.049000 8.921743 14 6.364821 5.085155 8.940746 14 14.038254 5.085817 9.163855 14 8.350264 1.785505 11.512806 14 4.516633 1.807010 11.557416 14 12.143250 1.714420 11.564595 14 12.102305 8.404932 11.507842 14 8.346492 8.411865 11.239204 14 15.946139 8.349436 11.489795 14 10.314240 4.963496 11.225174 14 6.366670 5.099029 11.239067 14 14.042732 5.082616 11.558409 14 10.250260 2.899900 12.340119 14 2.569015 2.864402 12.312389 14 6.468298 2.982131 12.250252 14 12.051068 6.173019 12.229777 14 4.538611 6.150565 12.298127 14 8.395931 6.146690 11.787719 14 14.042880 9.498904 12.270709 14 6.434490 9.375598 12.217255 14 10.159846 9.495727 12.263904 14 9.428650 9.248046 14.510889 14 7.154895 8.628279 14.323196 14 7.811263 6.260635 14.017493 14 5.071429 5.721076 14.606028 14 10.965019 5.751034 14.275217 14 6.698155 4.055235 14.350922 14 10.511004 3.530044 14.645600 14 6.215097 7.303287 15.999111 14 8.487692 3.877814 15.855518 14 10.300406 7.441434 15.754847 14 8.344406 6.215424 16.331439 14 7.897520 5.872554 29.950419 14 9.470657 5.470397 28.263011 14 9.351330 6.905790 31.441250 14 11.358876 5.746205 31.015001 14 10.750572 3.968595 29.556333 14 2.523001 1.461266 32.884776 14 9.982736 4.111345 32.578250 14 6.864153 4.603834 31.783437 14 4.733725 0.703230 32.851358 14 8.359600 5.718589 33.194326 14 0.552449 0.188113 32.910167 14 10.442945 1.918921 33.331048 14 2.294472 3.720503 33.180342 14 5.744344 2.912821 33.216084 14 11.962725 5.133631 33.198386 14 4.319571 4.811897 33.370991 14 2.577368 2.979204 35.472977 14 6.463239 2.931429 35.453928 14 12.065584 6.189059 35.295613 14 4.509824 6.115574 35.326692 14 8.321846 6.221646 35.443943 14 14.129284 9.632456 35.532726 14 6.420536 9.614349 35.277010 14 10.274921 9.760635 35.169795 14 10.259132 2.811409 35.512879 14 6.420684 0.728385 36.227224 14 2.591299 0.715158 36.146006 14 10.328447 0.651517 36.375216 14 10.230525 7.480743 35.978172 14 6.377958 7.362212 36.041191 14 14.053042 7.288249 35.958531 14 8.372850 4.012038 36.216204 14 4.539058 3.977769 36.302605 14 12.123224 4.024839 36.250409 14 6.415113 0.676917 38.552456 14 2.586618 0.678802 38.493097 14 12.119466 3.993345 38.574393 14 10.234666 7.347948 38.391383 14 4.487933 3.986053 38.611144 14 8.335048 3.973824 38.546894 14 10.258576 0.631976 38.657260 14 14.045928 7.311500 38.395837 14 6.394537 7.303062 38.428889 14 14.040172 5.114601 39.285964 14 6.420766 5.102945 39.290116 14 10.221808 5.142398 39.284699 14 15.965743 8.346099 39.297596 14 4.489531 1.764150 39.310985 14 8.331113 1.767246 39.313525 14 12.171715 1.776964 39.317835 14 8.314754 8.403881 39.257287 14 12.143500 8.399052 39.270332 14 14.058020 5.066642 41.639940 14 6.404292 5.066642 41.639940 14 10.231160 5.066642 41.639940 14 15.971450 8.380802 41.639940 14 8.317732 8.380802 41.639940 14 12.144590 8.380802 41.639940 14 12.144590 1.752482 41.639940 14 4.490862 1.752482 41.639940 14 8.317732 1.752482 41.639940 14 6.404302 9.485522 42.421080 14 12.144590 6.171362 42.421080 14 6.404302 2.857202 42.421080 14 14.058020 9.485522 42.421080 14 10.231160 9.485522 42.421080 14 4.490862 6.171362 42.421080 14 2.577432 2.857202 42.421080 14 8.317732 6.171362 42.421080 14 10.231160 2.857202 42.421080 14 6.404302 9.485522 44.764560 14 4.490862 6.171362 44.764560 14 10.231160 2.857202 44.764560 14 2.577432 2.857202 44.764560 14 12.144590 6.171362 44.764560 14 6.404302 2.857202 44.764560 14 8.317732 6.171362 44.764560 14 14.058020 9.485522 44.764560 14 10.231160 9.485522 44.764560 14 12.144590 3.961922 45.545700 14 6.404302 7.276082 45.545700 14 8.317732 3.961922 45.545700 14 14.058020 7.276082 45.545700 14 4.490862 3.961922 45.545700 14 10.231160 7.276082 45.545700 14 2.577432 0.647762 45.545700 14 6.404302 0.647762 45.545700 14 10.231160 0.647762 45.545700 6 8.165182 3.701453 18.946283 6 8.290581 2.990056 20.293978 6 8.370148 4.016948 21.422754 6 8.486367 3.433975 22.830037 6 8.710623 4.562133 23.833967 6 8.703741 4.141465 25.300090 6 6.114807 7.993263 19.023968 6 5.347936 8.518971 20.231252 6 6.120851 8.323762 21.531654 6 5.330785 8.768510 22.757867 6 6.068456 8.493959 24.068408 6 5.198977 8.815773 25.272712 6 12.341987 7.245717 18.229274 6 11.624094 7.314230 19.576520 6 11.863554 8.622736 20.332430 6 11.068724 8.702280 21.635025 6 5.766634 -0.090078 22.546099 6 10.779916 9.819222 23.884939 6 4.091657 4.848499 30.128552 6 4.798557 5.015085 28.792512 6 4.092627 4.365354 27.602334 6 4.921143 4.550607 26.325260 6 4.101939 4.400005 25.046967 6 4.916714 4.721597 23.800267 6 12.448256 2.602190 23.961129 6 12.335451 2.733544 26.493620 6 1.171242 2.048895 27.817305 6 12.644022 2.501065 21.424415 6 1.673982 1.975419 22.760658 6 1.364403 1.952701 25.285541 6 14.337822 9.120540 32.308067 6 14.329330 9.474238 30.820629 6 13.596068 8.389996 30.025644 6 13.821612 8.482741 28.519116 6 12.943414 7.543485 27.687921 6 13.424419 7.524933 26.241411 1 14.058864 5.076780 0.530701 1 6.406608 5.070093 0.531005 1 10.228446 5.066807 0.530983 1 15.972268 8.382450 0.531096 1 8.318647 8.378317 0.530992 1 12.145136 8.380357 0.531125 1 12.134836 1.750171 0.530678 1 4.496625 1.746518 0.530596 1 8.318429 1.753115 0.531095 1 7.196249 4.218630 18.874778 1 8.960927 4.459071 18.855830 1 9.195431 2.359353 20.300308 1 7.432127 2.311045 20.446883 1 9.240669 4.675618 21.240414 1 7.484073 4.677231 21.384827 1 9.319631 2.712040 22.875501 1 7.572942 2.868445 23.087973 1 7.930077 5.327826 23.685450 1 9.667212 5.065816 23.614171 1 9.555621 3.489722 25.533801 1 7.772997 3.615060 25.560801 1 5.230339 9.014304 27.651442 1 6.968557 8.643153 18.781160 1 6.492375 6.973254 19.211940 1 15.859431 7.996968 20.300186 1 16.603983 9.588555 20.072177 1 6.369530 7.249963 21.640422 1 7.080825 8.864364 21.473860 1 15.843119 8.241357 22.770093 1 16.579713 9.847146 22.683582 1 7.009078 9.067272 24.110966 1 6.371132 7.431134 24.105653 1 15.741407 8.252312 25.212523 1 16.430390 9.888249 25.297799 1 5.050155 0.797462 26.107142 1 13.411345 7.486719 18.338391 1 12.278653 6.242579 17.780907 1 11.974330 6.469894 20.201890 1 10.541736 7.166591 19.418232 1 12.944759 8.713996 20.552615 1 11.607832 9.477959 19.680503 1 11.186919 7.754768 22.193505 1 9.990626 8.794794 21.404255 1 5.597463 0.881827 22.043833 1 12.594335 9.771650 22.718918 1 10.842586 8.812358 24.323897 1 3.980616 0.155883 23.768238 1 12.144063 3.959724 47.048718 1 8.320489 3.960304 47.048713 1 14.058681 7.281729 47.048739 1 6.402491 7.281875 47.048710 1 4.491342 3.956259 47.048938 1 10.232259 7.280959 47.048783 1 2.575873 0.645874 47.048484 1 6.403860 0.646597 47.048577 1 10.232436 0.649777 47.048502 1 4.721763 5.146070 21.439793 1 3.060058 5.237451 30.106248 1 4.041840 3.798223 30.458957 1 5.820121 4.595305 28.864097 1 4.930117 6.085110 28.569671 1 3.908706 3.296045 27.792856 1 3.098403 4.826086 27.476057 1 5.758468 3.831610 26.319771 1 5.378518 5.554147 26.340574 1 3.225039 5.068905 25.105094 1 3.706626 3.377937 24.960226 1 5.577343 3.882134 23.546713 1 5.532502 5.616335 23.970863 1 11.572380 2.274600 21.304259 1 12.674413 3.681260 24.003099 1 11.352053 2.524194 23.835943 1 11.244578 2.884338 26.414968 1 12.771655 3.744398 26.480321 1 12.789246 3.588899 21.362075 1 2.756286 2.180341 22.833193 1 1.554466 0.881285 22.786149 1 2.466136 1.881308 25.351368 1 1.006445 0.914423 25.327137 1 2.184828 1.614131 27.800619 1 11.961621 1.222796 28.035718 1 1.403968 2.191056 19.050990 1 13.118353 6.630661 24.065229 1 13.439127 8.543132 32.584046 1 15.228848 8.537404 32.579574 1 15.372608 9.584758 30.476704 1 8.093945 0.503436 30.656603 1 13.921717 7.396275 30.379593 1 12.517984 8.451816 30.258305 1 14.883356 8.255550 28.310310 1 13.653559 9.521877 28.179875 1 11.893437 7.872766 27.737766 1 12.964425 6.520632 28.107336 1 14.431194 7.082672 26.205063 1 13.470009 8.553862 25.852342 1 14.058072 9.497964 13.774780 1 2.583909 2.887096 13.816444 1 3.883697 0.582845 15.274424 1 9.845835 2.792924 29.808566 1 9.488101 8.405254 31.480686 1 10.186287 6.785665 28.369522 1 6.846485 6.826328 29.453893 _______________________________________________________________________________ 75. Fig. S9a, d= 36.7, reformed SAM series n E=-1709.9168 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 8.390509 2.763347 17.952877 16 8.852000 5.598068 26.873507 16 5.041326 8.220439 17.694135 16 5.883880 8.424976 26.983600 16 11.557858 8.671328 17.105988 16 5.907323 0.998530 25.357749 16 4.920629 5.752466 32.376750 16 3.819723 5.062638 23.296957 16 12.745065 3.167072 29.739016 16 2.102886 1.704848 20.556161 16 8.462393 0.595789 34.395529 16 12.418022 6.766839 26.032835 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.400615 0.676461 8.324442 14 2.580695 0.713775 8.301864 14 10.228164 0.683729 8.307030 14 10.249564 7.296534 8.270475 14 6.371026 7.313496 8.263925 14 14.030599 7.291720 8.306389 14 8.312163 3.961097 8.269815 14 4.457095 3.977000 8.297966 14 12.187982 3.950620 8.291355 14 8.320351 1.779235 9.135797 14 4.503693 1.791906 9.167498 14 12.133686 1.766635 9.170700 14 12.130392 8.409070 9.132462 14 8.314057 8.417454 8.937220 14 15.939335 8.412039 9.069603 14 10.255828 5.059152 8.947991 14 6.388011 5.092196 8.970283 14 14.052361 5.102313 9.165108 14 8.338777 1.831911 11.512429 14 4.521186 1.841535 11.566507 14 12.111228 1.805782 11.570670 14 12.103841 8.418179 11.507488 14 8.317322 8.515089 11.231051 14 15.932023 8.429737 11.415594 14 10.252691 5.068162 11.243386 14 6.379106 5.145873 11.282426 14 14.031514 5.116619 11.564976 14 10.206286 2.989305 12.354096 14 2.570219 2.899165 12.321535 14 6.470173 3.017649 12.278727 14 12.041349 6.194313 12.256271 14 4.521121 6.242298 12.236361 14 8.348394 6.271703 11.857088 14 14.036643 9.539869 12.250535 14 6.385574 9.466356 12.197827 14 10.172442 9.528132 12.242599 14 9.341907 9.146377 14.420781 14 7.095608 8.376540 14.152121 14 8.682326 5.737189 14.073644 14 5.672346 6.155566 14.285943 14 11.152191 5.797321 14.409016 14 6.869821 4.108712 14.355353 14 10.426329 3.575845 14.738243 14 6.261572 7.475335 16.096406 14 8.433290 3.953441 16.126677 14 10.318666 7.504701 15.792816 14 8.340737 6.324487 16.393411 14 7.913731 5.681699 30.781871 14 9.395690 5.289915 28.953341 14 9.388829 6.753017 32.230463 14 11.258294 5.402882 31.892651 14 10.774940 3.830663 30.185709 14 2.521965 1.410398 33.880797 14 9.963656 4.031593 33.483844 14 6.861478 4.533565 32.711251 14 4.731516 0.665833 33.842791 14 8.381142 5.681376 34.079242 14 0.543016 0.159288 33.908009 14 10.433144 1.890764 34.331562 14 2.288160 3.666058 34.159002 14 5.740757 2.877832 34.191789 14 11.951572 5.065353 34.133295 14 4.311822 4.778610 34.322129 14 2.574787 2.930544 36.452123 14 6.457424 2.908463 36.428820 14 12.074457 6.154249 36.244891 14 4.503735 6.090248 36.281284 14 8.326292 6.190895 36.353282 14 14.114160 9.608647 36.519269 14 6.415265 9.578828 36.273358 14 10.265326 9.731911 36.154719 14 10.255125 2.760333 36.509210 14 6.405111 0.708380 37.220629 14 2.587360 0.678991 37.148657 14 10.316224 0.612489 37.371783 14 10.232519 7.445972 36.943062 14 6.388038 7.323827 37.014992 14 14.045934 7.263050 36.939526 14 8.375671 3.992351 37.183211 14 4.525546 3.955681 37.276310 14 12.123058 3.995747 37.226938 14 6.401698 0.674685 39.550355 14 2.580198 0.671997 39.498520 14 12.117670 3.990805 39.559129 14 10.228358 7.340552 39.372910 14 4.483920 3.984727 39.596042 14 8.328116 3.980619 39.525122 14 10.247202 0.626360 39.665007 14 14.041868 7.305951 39.377676 14 6.398694 7.294744 39.415906 14 14.038982 5.116997 40.280986 14 6.417360 5.102695 40.287927 14 10.217138 5.140540 40.275944 14 15.962732 8.336915 40.288337 14 4.480973 1.764858 40.312473 14 8.321125 1.773744 40.307128 14 12.164377 1.775135 40.316106 14 8.311924 8.396069 40.255450 14 12.139481 8.387648 40.258630 14 14.058020 5.066642 42.639940 14 6.404292 5.066642 42.639940 14 10.231160 5.066642 42.639940 14 15.971450 8.380802 42.639940 14 8.317732 8.380802 42.639940 14 12.144590 8.380802 42.639940 14 12.144590 1.752482 42.639940 14 4.490862 1.752482 42.639940 14 8.317732 1.752482 42.639940 14 6.404302 9.485522 43.421080 14 12.144590 6.171362 43.421080 14 6.404302 2.857202 43.421080 14 14.058020 9.485522 43.421080 14 10.231160 9.485522 43.421080 14 4.490862 6.171362 43.421080 14 2.577432 2.857202 43.421080 14 8.317732 6.171362 43.421080 14 10.231160 2.857202 43.421080 14 6.404302 9.485522 45.764560 14 4.490862 6.171362 45.764560 14 10.231160 2.857202 45.764560 14 2.577432 2.857202 45.764560 14 12.144590 6.171362 45.764560 14 6.404302 2.857202 45.764560 14 8.317732 6.171362 45.764560 14 14.058020 9.485522 45.764560 14 10.231160 9.485522 45.764560 14 12.144590 3.961922 46.545700 14 6.404302 7.276082 46.545700 14 8.317732 3.961922 46.545700 14 14.058020 7.276082 46.545700 14 4.490862 3.961922 46.545700 14 10.231160 7.276082 46.545700 14 2.577432 0.647762 46.545700 14 6.404302 0.647762 46.545700 14 10.231160 0.647762 46.545700 6 8.249636 4.008548 19.306176 6 8.384707 3.313455 20.667091 6 8.401156 4.305644 21.840930 6 8.479314 3.646883 23.230511 6 8.664415 4.684644 24.346418 6 8.658359 4.132187 25.781208 6 6.043897 7.906019 19.200181 6 5.337058 8.550852 20.386947 6 6.039217 8.264432 21.712018 6 5.250094 8.787309 22.907410 6 5.923540 8.485921 24.243763 6 16.505317 8.830650 25.421940 6 12.232904 7.486912 18.337998 6 11.542226 7.586934 19.694744 6 11.766880 8.911633 20.433751 6 11.009140 8.961207 21.764750 6 5.780219 0.073127 22.751169 6 10.854105 9.855300 24.114637 6 4.084561 4.765254 31.044595 6 4.791117 4.977992 29.710188 6 4.105160 4.368078 28.489212 6 4.943582 4.580466 27.225512 6 4.128779 4.424103 25.942849 6 4.948652 4.744959 24.699904 6 12.411141 2.638898 24.423411 6 12.314562 2.771473 26.976779 6 1.180059 2.062250 28.281795 6 12.641436 2.526471 21.891076 6 1.651175 2.001630 23.234920 6 1.309671 1.988172 25.752471 6 14.335560 9.081953 33.290156 6 14.368887 9.457123 31.809460 6 13.696635 8.376798 30.955005 6 13.962083 8.542911 29.459158 6 13.089158 7.652590 28.570286 6 13.550677 7.708715 27.118227 1 14.058586 5.075844 0.530750 1 6.405527 5.069084 0.531090 1 10.226204 5.069012 0.530987 1 15.970807 8.384381 0.531144 1 8.316915 8.380030 0.531077 1 12.145527 8.383624 0.531187 1 12.137809 1.749668 0.530831 1 4.498822 1.747869 0.530769 1 8.316985 1.751601 0.531157 1 7.275887 4.516737 19.223455 1 9.040323 4.763397 19.172568 1 9.315750 2.721781 20.676842 1 7.559604 2.594045 20.792698 1 9.257346 4.993518 21.717806 1 7.497843 4.942281 21.797475 1 9.317888 2.928724 23.246462 1 7.566884 3.052190 23.407954 1 7.869496 5.444818 24.263969 1 9.611612 5.223796 24.184942 1 9.494158 3.436297 25.941896 1 7.716793 3.611294 26.009043 1 16.460354 8.991750 27.810883 1 7.049637 8.329723 19.067133 1 6.134918 6.819398 19.342040 1 15.776409 8.182912 20.436736 1 16.761943 9.640261 20.226704 1 6.181713 7.175025 21.829144 1 7.047449 8.712221 21.697487 1 15.726001 8.330881 22.900736 1 16.578389 9.877157 22.804788 1 6.878947 9.029456 24.326916 1 6.183323 7.414924 24.284551 1 15.569464 8.259969 25.354994 1 16.249134 9.901294 25.414521 1 5.288464 0.475028 26.439578 1 13.305877 7.722800 18.418469 1 12.151884 6.472569 17.922176 1 11.920011 6.763905 20.329771 1 10.458917 7.411989 19.564938 1 12.851096 9.034251 20.619750 1 5.726365 -0.188929 19.787612 1 11.084903 7.972658 22.254202 1 9.934283 9.123636 21.568495 1 5.605880 1.088391 22.355261 1 6.872561 -0.040170 22.865534 1 10.962535 8.820388 24.472753 1 4.043446 0.159343 24.057749 1 12.142447 3.959889 48.048838 1 8.320075 3.960133 48.048769 1 14.057516 7.282088 48.048764 1 6.401856 7.283093 48.048829 1 4.492815 3.955618 48.049102 1 10.232151 7.281404 48.048884 1 2.575168 0.646840 48.048518 1 6.404316 0.646968 48.048657 1 10.231728 0.650576 48.048581 1 4.757698 5.195484 22.335453 1 3.044491 5.126364 31.039359 1 4.071627 3.710753 31.358016 1 5.811652 4.563800 29.776808 1 4.917104 6.056988 29.530061 1 3.918574 3.292926 28.649241 1 3.113339 4.828759 28.358998 1 5.797946 3.882260 27.221104 1 5.377679 5.593620 27.244685 1 3.254719 5.095642 25.995557 1 3.733510 3.401554 25.858109 1 5.611377 3.907173 24.448040 1 5.558565 5.640221 24.874673 1 11.570497 2.312357 21.761195 1 12.647439 3.716238 24.458315 1 11.318404 2.570484 24.277466 1 11.224106 2.932749 26.930134 1 12.760887 3.778105 26.964600 1 12.794433 3.614398 21.828372 1 2.732437 2.199598 23.325409 1 1.521383 0.907800 23.261229 1 2.408941 1.889345 25.807640 1 0.925613 0.957517 25.796479 1 2.193502 1.633212 28.228842 1 11.980827 1.224448 28.490476 1 1.393238 2.196665 19.517050 1 13.185287 6.847727 24.919004 1 13.427353 8.505124 33.535305 1 15.219406 8.493456 33.580318 1 15.418288 9.604158 31.502713 1 8.111502 0.472895 31.643291 1 14.041282 7.377784 31.275790 1 12.610038 8.394544 31.151865 1 15.026642 8.321488 29.264958 1 13.811967 9.599114 29.171917 1 12.035886 7.973745 28.648482 1 13.115323 6.610249 28.931509 1 14.558975 7.276835 27.037311 1 13.583322 8.751536 26.766319 1 14.079607 9.501073 13.751127 1 2.568947 2.908357 13.821457 1 3.525768 0.499696 15.184063 1 9.926112 2.634721 30.516165 1 9.577519 8.244781 32.179814 1 10.074203 6.630235 29.083731 1 6.868596 6.673335 30.355327 _______________________________________________________________________________ 76. Fig. S9a, d= 37.7, reformed SAM series n E=-1708.7745 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 8.418669 2.998315 18.238624 16 8.786079 5.600671 27.406569 16 5.156877 8.450852 17.758404 16 6.014634 8.454223 27.075946 16 11.475897 9.092833 16.865353 16 5.646164 1.131011 25.874594 16 4.929333 5.701188 33.290898 16 3.831475 5.116596 24.151871 16 12.650936 3.213865 30.186639 16 2.149044 1.651098 20.995036 16 8.391685 0.317445 35.347555 16 12.572620 7.146955 26.731939 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.396693 0.680079 8.329682 14 2.577484 0.717546 8.311849 14 10.222936 0.687897 8.314841 14 10.244722 7.296671 8.273010 14 6.365904 7.309476 8.267629 14 14.025887 7.295846 8.305650 14 8.310558 3.963366 8.277362 14 4.457744 3.984056 8.303719 14 12.183715 3.956342 8.296995 14 8.313472 1.784129 9.152213 14 4.503897 1.801183 9.176511 14 12.127699 1.773327 9.180392 14 12.124670 8.410983 9.133774 14 8.305837 8.416080 8.938802 14 15.934359 8.413966 9.071279 14 10.252602 5.062578 8.965514 14 6.388332 5.090818 8.998231 14 14.050370 5.108400 9.172172 14 8.335160 1.845523 11.539128 14 4.529105 1.861813 11.580631 14 12.100525 1.825213 11.583789 14 12.093012 8.424589 11.509458 14 8.300366 8.522247 11.233947 14 15.918781 8.435252 11.415912 14 10.243048 5.079587 11.270108 14 6.380397 5.153167 11.322813 14 14.031686 5.129192 11.577995 14 10.200408 3.005840 12.394389 14 2.567571 2.908598 12.322771 14 6.476349 3.033911 12.344956 14 12.036834 6.204913 12.278156 14 4.519695 6.257530 12.265915 14 8.347112 6.286882 11.904514 14 14.025369 9.546425 12.250473 14 6.367162 9.485150 12.189272 14 10.159652 9.543112 12.224437 14 9.301435 9.169061 14.383996 14 7.051493 8.406125 14.154129 14 8.719720 5.753783 14.126551 14 5.692555 6.213337 14.320458 14 11.191037 5.843098 14.465487 14 6.913049 4.153545 14.441739 14 10.396379 3.642058 14.817907 14 6.250737 7.567138 16.139356 14 8.428497 4.073922 16.315025 14 10.339006 7.605068 15.799430 14 8.350633 6.449338 16.415620 14 7.928815 5.577045 31.567460 14 9.243085 5.193801 29.537099 14 9.469726 6.636374 32.972465 14 11.274027 5.193076 32.600214 14 10.665438 3.765896 30.724541 14 2.607661 1.415006 34.875372 14 9.996552 4.040153 34.252224 14 6.890269 4.503378 33.596269 14 4.798454 0.648361 34.828455 14 8.435960 5.698038 34.903102 14 0.587296 0.211823 34.902334 14 10.697168 2.116601 35.310947 14 2.294615 3.673188 35.125419 14 5.802486 2.869840 35.134870 14 11.981576 5.126792 34.974590 14 4.345799 4.757589 35.262273 14 2.576477 2.905856 37.426324 14 6.479350 2.864121 37.387229 14 12.080139 6.090683 37.203216 14 4.517092 6.062691 37.245951 14 8.350011 6.172427 37.223140 14 14.088764 9.520207 37.432740 14 6.416160 9.568334 37.256616 14 10.282117 9.701951 37.138526 14 10.251204 2.742163 37.514489 14 6.427117 0.669814 38.202992 14 2.597380 0.654298 38.136836 14 10.272941 0.565678 38.316001 14 10.249732 7.405635 37.907457 14 6.413983 7.292220 37.956388 14 14.044364 7.202676 37.946002 14 8.372184 3.997225 38.130134 14 4.548832 3.923011 38.242248 14 12.125267 3.959914 38.238013 14 6.409153 0.659773 40.533934 14 2.583140 0.659683 40.489800 14 12.128939 3.972910 40.568295 14 10.233520 7.328287 40.351534 14 4.493810 3.966018 40.568654 14 8.329750 3.981429 40.488544 14 10.240789 0.616217 40.618771 14 14.053829 7.279631 40.377330 14 6.409064 7.281582 40.382708 14 14.051265 5.097169 41.281495 14 6.418705 5.094841 41.275698 14 10.221753 5.130706 41.269029 14 15.972834 8.328056 41.275020 14 4.487594 1.748010 41.306209 14 8.323304 1.772753 41.293775 14 12.157940 1.755480 41.312495 14 8.316425 8.382060 41.247324 14 12.149571 8.372405 41.251966 14 14.058020 5.066642 43.639940 14 6.404292 5.066642 43.639940 14 10.231160 5.066642 43.639940 14 15.971450 8.380802 43.639940 14 8.317732 8.380802 43.639940 14 12.144590 8.380802 43.639940 14 12.144590 1.752482 43.639940 14 4.490862 1.752482 43.639940 14 8.317732 1.752482 43.639940 14 6.404302 9.485522 44.421080 14 12.144590 6.171362 44.421080 14 6.404302 2.857202 44.421080 14 14.058020 9.485522 44.421080 14 10.231160 9.485522 44.421080 14 4.490862 6.171362 44.421080 14 2.577432 2.857202 44.421080 14 8.317732 6.171362 44.421080 14 10.231160 2.857202 44.421080 14 6.404302 9.485522 46.764560 14 4.490862 6.171362 46.764560 14 10.231160 2.857202 46.764560 14 2.577432 2.857202 46.764560 14 12.144590 6.171362 46.764560 14 6.404302 2.857202 46.764560 14 8.317732 6.171362 46.764560 14 14.058020 9.485522 46.764560 14 10.231160 9.485522 46.764560 14 12.144590 3.961922 47.545700 14 6.404302 7.276082 47.545700 14 8.317732 3.961922 47.545700 14 14.058020 7.276082 47.545700 14 4.490862 3.961922 47.545700 14 10.231160 7.276082 47.545700 14 2.577432 0.647762 47.545700 14 6.404302 0.647762 47.545700 14 10.231160 0.647762 47.545700 6 8.235853 4.236359 19.620750 6 8.470206 3.556756 20.989375 6 8.356249 4.514946 22.201703 6 8.517377 3.837425 23.588796 6 8.572705 4.839185 24.770169 6 8.630559 4.211962 26.184364 6 5.914072 7.759417 19.285832 6 5.328597 8.502361 20.484061 6 5.963767 8.091152 21.811174 6 5.281555 8.748993 23.008648 6 5.940371 8.398901 24.340603 6 5.134752 8.898291 25.534960 6 12.237135 8.527502 18.433006 6 11.303088 8.595292 19.656380 6 11.852607 9.473015 20.789792 6 11.028785 9.367931 22.073245 6 5.748613 0.378115 23.181720 6 5.102054 0.026037 24.518823 6 4.080203 4.721723 31.952559 6 4.768093 4.988916 30.613207 6 4.079006 4.458229 29.359155 6 4.912852 4.754606 28.111983 6 4.120460 4.557783 26.819717 6 4.946094 4.906723 25.585199 6 12.416334 2.645849 24.836383 6 12.270363 2.820990 27.394137 6 12.646320 2.135545 28.706646 6 12.681036 2.491517 22.313408 6 1.696773 2.010051 23.671429 6 1.353747 2.067944 26.187518 6 14.012715 8.806595 34.233302 6 14.380349 9.184333 32.795136 6 13.638124 8.311191 31.781936 6 14.114604 8.498365 30.342213 6 13.218467 7.786469 29.326814 6 13.754806 7.906323 27.902391 1 14.058231 5.074356 0.530753 1 6.405741 5.068274 0.531118 1 10.225159 5.068385 0.530988 1 15.970900 8.385711 0.531119 1 8.316626 8.379912 0.531099 1 12.145046 8.384629 0.531220 1 12.138295 1.749088 0.530814 1 4.498508 1.747038 0.530798 1 8.316783 1.751312 0.531129 1 7.221664 4.658485 19.566955 1 8.956418 5.050456 19.452703 1 9.470874 3.091430 20.987028 1 7.747021 2.731041 21.104939 1 9.111981 5.313684 22.099929 1 7.376788 5.024911 22.166796 1 9.441121 3.232899 23.586413 1 7.688710 3.123530 23.740665 1 7.694944 5.506275 24.719955 1 9.453055 5.493260 24.643407 1 9.504362 3.553870 26.284323 1 7.727121 3.624798 26.400210 1 5.184177 9.097044 27.923876 1 7.003978 7.893561 19.233896 1 5.695169 6.683372 19.341114 1 15.719075 8.330659 20.522457 1 5.475564 9.586929 20.340853 1 5.917362 6.993395 21.927661 1 7.034539 8.358270 21.801431 1 15.702495 8.439936 23.037270 1 16.761014 9.845322 22.872235 1 6.961711 8.813385 24.380807 1 6.052472 7.306218 24.410415 1 15.617006 8.437208 25.537166 1 10.751622 0.048105 25.487352 1 5.801427 0.160240 26.797264 1 13.078752 9.230243 18.547283 1 12.677080 7.531261 18.288632 1 11.119382 7.575096 20.036399 1 10.321843 8.990984 19.349923 1 12.899001 9.188629 21.008823 1 6.145490 0.578043 20.444903 1 11.081499 8.331296 22.447044 1 9.965679 9.559576 21.846801 1 5.504096 1.418628 22.903651 1 6.845905 0.331499 23.291454 1 11.116707 8.948920 24.823530 1 4.005298 0.075833 24.445138 1 12.140572 3.958924 49.048947 1 8.319330 3.958541 49.048845 1 14.057238 7.281812 49.048763 1 6.403045 7.280730 49.048963 1 4.493713 3.955730 49.049134 1 10.232203 7.279551 49.048857 1 2.576652 0.646868 49.048601 1 6.406139 0.647251 49.048717 1 10.229877 0.650785 49.048679 1 4.780682 5.294741 23.208437 1 3.032934 5.057889 31.976299 1 4.103161 3.659832 32.241234 1 5.785958 4.563609 30.648483 1 4.904248 6.076555 30.491359 1 3.901356 3.373619 29.448522 1 3.086053 4.918679 29.260308 1 5.818924 4.125344 28.101428 1 5.274960 5.795910 28.145022 1 3.219999 5.193849 26.848774 1 3.772911 3.517584 26.735324 1 5.669086 4.110790 25.360553 1 5.494410 5.843254 25.756884 1 11.613068 2.258581 22.188520 1 12.585652 3.735909 24.827161 1 11.330203 2.501710 24.688882 1 11.170414 2.896943 27.327802 1 12.640633 3.858954 27.394323 1 12.816658 3.578465 22.221270 1 2.768986 2.248707 23.770799 1 1.606338 0.912298 23.721625 1 2.455547 2.072751 26.253720 1 1.070914 1.004653 26.246285 1 2.207986 1.780053 28.662315 1 12.024457 1.249842 28.897197 1 1.478757 2.166167 19.943684 1 13.385428 7.159724 25.651603 1 12.959339 8.484161 34.293068 1 14.647973 7.991115 34.613062 1 15.474319 9.101883 32.667237 1 8.386434 0.299632 32.608990 1 13.725423 7.245651 32.062869 1 12.559208 8.539721 31.847981 1 15.151906 8.130578 30.250352 1 14.153546 9.576827 30.105965 1 12.201130 8.212482 29.375719 1 13.115983 6.721264 29.592267 1 14.722746 7.390348 27.812273 1 13.905342 8.963990 27.631807 1 14.067193 9.489585 13.754412 1 2.556748 2.922821 13.826680 1 3.450813 0.543363 15.106426 1 9.869057 2.530611 31.046766 1 9.653123 8.129845 32.870988 1 9.876360 6.552901 29.709072 1 6.856393 6.585314 31.277753 _______________________________________________________________________________ 77. Fig. S9a, d= 38.7, reformed SAM series n E=-1707.4813 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 8.406807 3.154672 18.524142 16 8.657573 5.458140 27.930763 16 5.196983 8.502224 17.810329 16 6.121402 8.463458 27.143702 16 11.311143 9.196391 16.982063 16 5.640571 1.191531 26.111064 16 4.996619 5.642935 34.262235 16 3.790061 5.136121 25.095788 16 12.567675 3.262652 30.648422 16 2.207144 1.645898 21.457600 16 8.492563 0.173470 36.362947 16 12.724201 7.495123 27.567393 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.405156 0.686404 8.336030 14 2.584165 0.718758 8.320501 14 10.227208 0.694047 8.319517 14 10.245799 7.301517 8.278043 14 6.367125 7.309519 8.272449 14 14.028381 7.298151 8.310869 14 8.316199 3.970504 8.286355 14 4.463157 3.987655 8.313798 14 12.184654 3.965294 8.303454 14 8.320577 1.792550 9.168384 14 4.512507 1.804625 9.189302 14 12.131538 1.781597 9.184843 14 12.128382 8.415458 9.142384 14 8.305786 8.414274 8.955634 14 15.936844 8.417441 9.077712 14 10.255846 5.071443 8.992652 14 6.395294 5.094490 9.020563 14 14.053329 5.115265 9.186214 14 8.338003 1.860686 11.565622 14 4.535913 1.867801 11.599766 14 12.106881 1.834197 11.590284 14 12.095602 8.433150 11.522373 14 8.299664 8.511271 11.254682 14 15.919474 8.439857 11.421894 14 10.250438 5.084500 11.301838 14 6.389341 5.156382 11.355197 14 14.032062 5.143433 11.599161 14 10.212603 3.010416 12.426038 14 2.572682 2.918621 12.332819 14 6.480381 3.040987 12.393273 14 12.038430 6.220233 12.314150 14 4.527074 6.267344 12.287232 14 8.355980 6.282787 11.962908 14 14.029256 9.554116 12.262776 14 6.366781 9.494906 12.192737 14 10.156384 9.544973 12.237591 14 9.296742 9.179743 14.400677 14 7.032492 8.447666 14.179161 14 8.761011 5.750309 14.184334 14 5.724432 6.252218 14.334783 14 11.220529 5.868958 14.535395 14 6.960122 4.172776 14.512719 14 10.368134 3.681198 14.882763 14 6.240042 7.609345 16.165989 14 8.412621 4.120124 16.509881 14 10.317961 7.644525 15.867735 14 8.332593 6.488529 16.441983 14 7.915345 5.421994 32.358130 14 9.082620 5.078617 30.121463 14 9.507824 6.526274 33.694757 14 11.278648 5.035473 33.253969 14 10.583821 3.711084 31.291814 14 2.651033 1.423827 35.879353 14 10.161512 4.057145 35.100910 14 6.953752 4.422498 34.506374 14 4.829976 0.639255 35.843221 14 8.538897 5.667024 35.733935 14 0.611945 0.255989 35.887054 14 10.858097 2.232608 36.293915 14 2.366765 3.685957 36.123824 14 5.876104 2.838006 36.128947 14 12.094910 5.194648 35.960915 14 4.430410 4.734354 36.256198 14 2.629137 2.901460 38.424504 14 6.546040 2.828949 38.385092 14 12.127302 6.063535 38.220535 14 4.582717 6.041241 38.237609 14 8.418647 6.162508 38.109444 14 14.123702 9.464637 38.442803 14 6.457148 9.569111 38.228357 14 10.322633 9.693992 38.139988 14 10.294624 2.736803 38.495604 14 6.470807 0.636860 39.204563 14 2.634097 0.649066 39.129519 14 10.309869 0.549704 39.285183 14 10.290718 7.391893 38.882776 14 6.484580 7.283983 38.907018 14 14.100787 7.159481 38.957004 14 8.424725 4.008305 39.097954 14 4.608874 3.899722 39.232136 14 12.174064 3.935374 39.249858 14 6.438599 0.647328 41.536109 14 2.616041 0.651096 41.489546 14 12.162630 3.960299 41.583241 14 10.260713 7.315923 41.330318 14 4.531814 3.954602 41.567478 14 8.367278 3.976087 41.465290 14 10.277235 0.609365 41.597623 14 14.085575 7.254817 41.380947 14 6.450505 7.273127 41.348668 14 14.086240 5.081225 42.290286 14 6.457384 5.089917 42.265481 14 10.248254 5.120062 42.266055 14 16.005789 8.322365 42.261299 14 4.521210 1.739662 42.308965 14 8.357513 1.765179 42.284477 14 12.186203 1.740299 42.312736 14 8.347999 8.370376 42.238858 14 12.175465 8.361016 42.245179 14 14.058020 5.066642 44.639940 14 6.404292 5.066642 44.639940 14 10.231160 5.066642 44.639940 14 15.971450 8.380802 44.639940 14 8.317732 8.380802 44.639940 14 12.144590 8.380802 44.639940 14 12.144590 1.752482 44.639940 14 4.490862 1.752482 44.639940 14 8.317732 1.752482 44.639940 14 6.404302 9.485522 45.421080 14 12.144590 6.171362 45.421080 14 6.404302 2.857202 45.421080 14 14.058020 9.485522 45.421080 14 10.231160 9.485522 45.421080 14 4.490862 6.171362 45.421080 14 2.577432 2.857202 45.421080 14 8.317732 6.171362 45.421080 14 10.231160 2.857202 45.421080 14 6.404302 9.485522 47.764560 14 4.490862 6.171362 47.764560 14 10.231160 2.857202 47.764560 14 2.577432 2.857202 47.764560 14 12.144590 6.171362 47.764560 14 6.404302 2.857202 47.764560 14 8.317732 6.171362 47.764560 14 14.058020 9.485522 47.764560 14 10.231160 9.485522 47.764560 14 12.144590 3.961922 48.545700 14 6.404302 7.276082 48.545700 14 8.317732 3.961922 48.545700 14 14.058020 7.276082 48.545700 14 4.490862 3.961922 48.545700 14 10.231160 7.276082 48.545700 14 2.577432 0.647762 48.545700 14 6.404302 0.647762 48.545700 14 10.231160 0.647762 48.545700 6 8.269122 4.383535 19.949608 6 8.525741 3.690734 21.321193 6 8.368943 4.617101 22.570094 6 8.565780 3.911201 23.949776 6 8.528454 4.858457 25.193624 6 8.607080 4.151391 26.582602 6 5.940720 7.759499 19.323287 6 5.373088 8.494793 20.536568 6 5.964005 8.013806 21.864941 6 5.314558 8.687105 23.078143 6 5.972735 8.313662 24.408721 6 5.231945 8.901451 25.606152 6 12.080677 8.756144 18.590614 6 11.143849 8.788009 19.814245 6 11.737201 9.597219 20.983221 6 11.019306 9.390477 22.320166 6 5.740950 0.406466 23.425891 6 5.192768 -0.000154 24.792035 6 4.090207 4.696970 32.932223 6 4.763376 4.990283 31.591600 6 4.057746 4.534960 30.317773 6 4.892166 4.852168 29.071104 6 4.099537 4.641641 27.778855 6 4.922342 4.934413 26.526865 6 12.397118 2.682534 25.273459 6 12.226392 2.897244 27.839153 6 12.577256 2.200328 29.154077 6 12.699881 2.483701 22.755308 6 1.709132 2.043023 24.129573 6 1.370302 2.170788 26.641491 6 13.812687 8.725614 35.237603 6 14.335781 9.054686 33.838152 6 13.587832 8.290013 32.742478 6 14.163072 8.522490 31.341884 6 13.288847 7.926126 30.233847 6 13.903426 8.091716 28.846480 1 14.058038 5.072920 0.530860 1 6.405743 5.068832 0.531180 1 10.226601 5.068808 0.531081 1 15.972545 8.386002 0.531329 1 8.316879 8.381972 0.531248 1 12.145703 8.385070 0.531230 1 12.139394 1.749142 0.531154 1 4.498249 1.749127 0.530974 1 8.317361 1.752620 0.531345 1 7.257192 4.810765 19.916990 1 8.994559 5.189364 19.769594 1 9.542786 3.264570 21.313543 1 7.834071 2.837213 21.418401 1 9.085043 5.453831 22.487669 1 7.366128 5.077395 22.548788 1 9.532832 3.381097 23.940363 1 7.792232 3.132951 24.066494 1 7.607203 5.462276 25.163024 1 9.364194 5.575901 25.122301 1 9.520901 3.547200 26.652442 1 7.740366 3.491579 26.733089 1 5.292592 9.102325 27.998019 1 7.034760 7.867489 19.268851 1 5.695607 6.688137 19.353572 1 15.755621 8.373243 20.549015 1 5.570966 9.573560 20.425960 1 5.849669 6.918907 21.951567 1 7.049666 8.218291 21.870688 1 15.724518 8.415823 23.115016 1 16.833436 9.781941 22.947247 1 7.022811 8.658078 24.414246 1 6.006574 7.216033 24.509611 1 15.690945 8.495940 25.650866 1 10.911960 0.054003 25.524110 1 5.914947 0.259962 27.054021 1 12.846506 9.544523 18.681875 1 12.616812 7.802824 18.492564 1 10.929518 7.754996 20.141351 1 10.173918 9.227626 19.531295 1 12.803355 9.337092 21.106813 1 5.975142 0.724163 20.709312 1 11.179617 8.349629 22.654716 1 9.930623 9.504782 22.180207 1 5.415481 1.432821 23.180379 1 6.844466 0.433184 23.476782 1 11.338270 8.967061 25.097844 1 4.094534 -0.085631 24.758962 1 12.142801 3.959451 50.049021 1 8.321160 3.956859 50.049090 1 14.060053 7.284782 50.048944 1 6.405449 7.279499 50.049192 1 4.495798 3.954858 50.049157 1 10.235414 7.279956 50.049069 1 2.579076 0.644067 50.048834 1 6.408679 0.645245 50.048714 1 10.229238 0.649328 50.048775 1 4.731528 5.211630 24.131245 1 3.047076 5.049755 32.985590 1 4.106272 3.629619 33.202115 1 5.764287 4.526200 31.603567 1 4.938170 6.074767 31.516318 1 3.850549 3.453379 30.361568 1 3.076794 5.025050 30.239763 1 5.807031 4.235986 29.059483 1 5.245268 5.897210 29.107993 1 3.207450 5.292621 27.797357 1 3.725690 3.606354 27.731200 1 5.608509 4.104701 26.310455 1 5.498569 5.861629 26.656524 1 11.639947 2.220399 22.616510 1 12.513385 3.778000 25.225137 1 11.320301 2.475401 25.138341 1 11.128794 2.944400 27.741349 1 12.571540 3.942508 27.868255 1 12.808235 3.573219 22.640334 1 2.773852 2.311362 24.243040 1 1.647627 0.943363 24.203727 1 2.469046 2.263198 26.705474 1 1.167705 1.089574 26.717174 1 2.139305 1.843060 29.124819 1 11.948363 1.316177 29.332525 1 1.564777 2.154855 20.387367 1 13.609148 7.424215 26.544575 1 12.713274 8.641655 35.245860 1 14.239821 7.792460 35.634374 1 15.419857 8.851041 33.802259 1 8.483394 0.194458 33.657925 1 13.585203 7.208952 32.966803 1 12.528259 8.600057 32.762879 1 15.178172 8.091395 31.284538 1 14.283727 9.607263 31.167548 1 12.293940 8.406071 30.253767 1 13.110563 6.852709 30.422300 1 14.833471 7.510417 28.757376 1 14.139202 9.152483 28.645375 1 14.077767 9.493445 13.767686 1 2.561189 2.920604 13.836609 1 3.454221 0.567194 15.097044 1 9.832998 2.442750 31.596116 1 9.655442 8.007329 33.483608 1 9.548067 6.505448 30.257351 1 6.865426 6.478372 32.171348 _______________________________________________________________________________ 78. Fig. S9a, d= 39.7, reformed SAM series n E=-1706.3256 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 8.311016 3.496719 19.461888 16 8.552201 5.562287 29.011782 16 5.140455 8.308517 17.851832 16 5.940132 8.369297 27.182009 16 11.500069 8.889461 17.020261 16 5.820064 0.881091 26.088525 16 4.921432 5.675791 35.273471 16 3.787363 5.029023 26.103961 16 12.459690 3.184791 31.475613 16 2.050054 1.690351 22.264765 16 8.387069 0.262256 37.343804 16 12.861900 7.584610 28.468601 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.405931 0.667136 8.332477 14 2.581435 0.693095 8.318871 14 10.227404 0.675904 8.315424 14 10.242650 7.286857 8.277403 14 6.372519 7.297056 8.270359 14 14.030864 7.283629 8.312765 14 8.310588 3.953614 8.278154 14 4.464148 3.970154 8.313162 14 12.184657 3.952699 8.305772 14 8.319707 1.775556 9.163353 14 4.508444 1.779842 9.186252 14 12.132941 1.760175 9.179629 14 12.126981 8.395504 9.143050 14 8.306665 8.392277 8.979988 14 15.943155 8.399869 9.080032 14 10.247588 5.054535 8.984598 14 6.396853 5.081280 9.017823 14 14.056885 5.097121 9.186459 14 8.328492 1.836104 11.558824 14 4.541595 1.831643 11.596159 14 12.117041 1.793179 11.581103 14 12.091025 8.398979 11.521560 14 8.298733 8.445517 11.289126 14 15.929833 8.410151 11.427041 14 10.244097 5.058785 11.296528 14 6.389659 5.118358 11.350024 14 14.032727 5.121074 11.593624 14 10.229714 2.972252 12.395538 14 2.575429 2.890598 12.316132 14 6.465277 3.015474 12.400193 14 12.033044 6.184951 12.310561 14 4.534567 6.236962 12.294349 14 8.353450 6.217332 12.031151 14 14.028052 9.526028 12.247140 14 6.376612 9.460401 12.210262 14 10.151912 9.504320 12.254097 14 9.322736 9.085343 14.432424 14 7.026101 8.426519 14.214399 14 8.658348 5.599642 14.262641 14 5.799141 6.189994 14.312488 14 11.218549 5.706980 14.514475 14 6.860401 3.996625 14.648826 14 10.109576 3.651341 14.779421 14 6.250954 7.525075 16.192230 14 8.360816 4.052027 17.217666 14 10.327053 7.499010 15.863494 14 8.337332 6.380298 16.513589 14 7.852276 5.482402 33.349707 14 9.044220 5.130590 31.160546 14 9.481995 6.502709 34.699095 14 11.214744 4.966846 34.240562 14 10.528065 3.670248 32.245663 14 2.597532 1.407859 36.883263 14 10.106550 3.995037 36.104528 14 6.879119 4.448594 35.483069 14 4.781589 0.628881 36.827276 14 8.500355 5.635355 36.726902 14 0.585845 0.194796 36.891232 14 10.727508 2.117007 37.274740 14 2.303178 3.671346 37.107974 14 5.816712 2.840105 37.104572 14 12.025999 5.163617 36.938376 14 4.364600 4.726152 37.245897 14 2.595952 2.889628 39.413746 14 6.503118 2.838684 39.358953 14 12.092311 6.059935 39.199867 14 4.537833 6.038156 39.223467 14 8.388633 6.148750 39.099943 14 14.091634 9.482858 39.426332 14 6.428860 9.549511 39.239077 14 10.289926 9.689785 39.138200 14 10.265121 2.725992 39.479843 14 6.440398 0.649805 40.197878 14 2.601993 0.642280 40.134051 14 10.282542 0.546127 40.293769 14 10.260662 7.382725 39.879698 14 6.450078 7.265231 39.904119 14 14.060194 7.166523 39.931745 14 8.391780 3.994233 40.085843 14 4.571625 3.899606 40.220408 14 12.141229 3.931528 40.228118 14 6.420874 0.646889 42.531307 14 2.597141 0.641064 42.487967 14 12.139518 3.955834 42.561425 14 10.237048 7.306355 42.331799 14 4.507976 3.951966 42.551889 14 8.342778 3.972408 42.458579 14 10.254282 0.600471 42.599459 14 14.060006 7.263515 42.367069 14 6.429580 7.261734 42.348633 14 14.063765 5.081989 43.276112 14 6.431976 5.081490 43.265305 14 10.229872 5.112693 43.260804 14 15.987923 8.312634 43.260213 14 4.500120 1.738957 43.304115 14 8.337555 1.762552 43.286788 14 12.170315 1.737152 43.306266 14 8.325901 8.362794 43.240032 14 12.151358 8.358127 43.242846 14 14.058020 5.066642 45.639940 14 6.404292 5.066642 45.639940 14 10.231160 5.066642 45.639940 14 15.971450 8.380802 45.639940 14 8.317732 8.380802 45.639940 14 12.144590 8.380802 45.639940 14 12.144590 1.752482 45.639940 14 4.490862 1.752482 45.639940 14 8.317732 1.752482 45.639940 14 6.404302 9.485522 46.421080 14 12.144590 6.171362 46.421080 14 6.404302 2.857202 46.421080 14 14.058020 9.485522 46.421080 14 10.231160 9.485522 46.421080 14 4.490862 6.171362 46.421080 14 2.577432 2.857202 46.421080 14 8.317732 6.171362 46.421080 14 10.231160 2.857202 46.421080 14 6.404302 9.485522 48.764560 14 4.490862 6.171362 48.764560 14 10.231160 2.857202 48.764560 14 2.577432 2.857202 48.764560 14 12.144590 6.171362 48.764560 14 6.404302 2.857202 48.764560 14 8.317732 6.171362 48.764560 14 14.058020 9.485522 48.764560 14 10.231160 9.485522 48.764560 14 12.144590 3.961922 49.545700 14 6.404302 7.276082 49.545700 14 8.317732 3.961922 49.545700 14 14.058020 7.276082 49.545700 14 4.490862 3.961922 49.545700 14 10.231160 7.276082 49.545700 14 2.577432 0.647762 49.545700 14 6.404302 0.647762 49.545700 14 10.231160 0.647762 49.545700 6 8.295796 4.633065 21.003116 6 8.433467 3.861743 22.352030 6 8.366030 4.774616 23.624678 6 8.455013 4.049062 25.011157 6 8.447780 4.989233 26.263253 6 8.480579 4.266030 27.647037 6 6.032791 7.730300 19.357790 6 5.400470 8.420425 20.565953 6 6.001108 7.979056 21.902139 6 5.304522 8.637632 23.093761 6 5.900134 8.238376 24.444604 6 5.114573 8.823500 25.614119 6 12.091696 8.192659 18.615425 6 11.144220 8.390058 19.819927 6 11.809945 9.128775 20.991355 6 10.986074 9.110766 22.283184 6 5.856480 0.017586 23.405846 6 10.881446 9.769535 24.742269 6 4.007354 4.737979 33.947638 6 4.669886 5.029588 32.604850 6 3.957303 4.534943 31.353007 6 4.791608 4.802910 30.097371 6 3.999867 4.581151 28.807563 6 4.861450 4.753690 27.558986 6 12.265629 2.757459 26.074785 6 12.110696 2.943378 28.642274 6 12.371300 2.177479 29.941009 6 12.550323 2.552223 23.548084 6 1.545491 2.094575 24.923071 6 12.685484 2.194701 27.433487 6 13.863680 8.785388 36.205439 6 14.253202 9.189200 34.783519 6 13.566188 8.331569 33.714800 6 14.100324 8.620542 32.309237 6 13.282137 7.979287 31.183123 6 13.943405 8.189761 29.821484 1 14.057594 5.073312 0.530656 1 6.405393 5.068730 0.530948 1 10.226633 5.068210 0.530836 1 15.971092 8.383812 0.531003 1 8.317218 8.380020 0.530963 1 12.145745 8.383480 0.531011 1 12.138634 1.749924 0.530715 1 4.497256 1.748144 0.530662 1 8.317279 1.751475 0.531057 1 7.346738 5.183554 20.972070 1 9.119451 5.350571 20.874937 1 9.385845 3.307910 22.347742 1 7.638620 3.099606 22.407785 1 9.176406 5.522376 23.563451 1 7.424290 5.349348 23.591220 1 9.380145 3.445683 25.035181 1 7.624794 3.326117 25.096548 1 7.554961 5.633965 26.234056 1 9.313626 5.667254 26.214597 1 9.373389 3.631422 27.730625 1 7.589843 3.639557 27.789771 1 16.502718 8.906509 28.014601 1 7.099741 7.983301 19.266103 1 5.937554 6.636618 19.427171 1 15.795864 8.216815 20.567284 1 5.511175 9.512484 20.458830 1 5.928466 6.881128 21.998381 1 7.076422 8.227034 21.925880 1 15.711009 8.379317 23.077468 1 16.844745 9.734112 22.980525 1 6.952672 8.567745 24.495323 1 5.913429 7.138673 24.538223 1 15.571681 8.422219 25.620619 1 16.545544 9.920312 25.536217 1 11.984510 9.823759 26.901170 1 13.031244 8.744432 18.775984 1 12.365411 7.139907 18.468244 1 10.781266 7.405768 20.162964 1 10.251007 8.950690 19.501880 1 12.799732 8.681560 21.195267 1 6.266681 0.230355 20.689256 1 10.885665 8.065196 22.630049 1 9.960550 9.464662 22.078683 1 5.816670 1.082756 23.120019 1 12.665005 9.714265 23.531620 1 10.950639 8.726252 25.080962 1 4.071890 0.069623 24.647420 1 12.143499 3.959607 51.048862 1 8.320002 3.958388 51.048811 1 14.058049 7.283455 51.048685 1 6.403519 7.279648 51.048947 1 4.492341 3.955010 51.049000 1 10.233474 7.279144 51.048841 1 2.577215 0.645226 51.048556 1 6.407298 0.644142 51.048558 1 10.228845 0.648120 51.048549 1 4.760576 4.993049 25.167778 1 2.965354 5.092606 34.008576 1 4.020866 3.669286 34.210298 1 5.678466 4.582355 32.615191 1 4.824323 6.115980 32.510780 1 3.742326 3.457165 31.433194 1 2.977807 5.026834 31.259745 1 5.695132 4.168093 30.104968 1 5.168613 5.841105 30.111076 1 3.156981 5.293713 28.783841 1 3.550696 3.575380 28.807488 1 5.464153 3.853053 27.376987 1 5.522413 5.625855 27.664080 1 11.485191 2.314525 23.405094 1 12.442216 3.846569 26.046187 1 11.179258 2.611910 25.936212 1 11.026242 3.095322 28.524273 1 12.549954 3.950903 28.704147 1 12.683470 3.638548 23.434928 1 2.619330 2.321138 25.034264 1 1.444377 0.998008 24.997109 1 2.307754 2.212369 27.496712 1 0.925003 1.128072 27.480296 1 1.893408 1.719612 29.907532 1 11.655314 1.354403 30.080108 1 1.418860 2.199969 21.184337 1 13.835345 7.416039 27.543228 1 12.789408 8.546187 36.269343 1 14.439836 7.918143 36.559746 1 15.349640 9.136279 34.682247 1 8.237149 0.301810 34.614199 1 13.687340 7.259369 33.947264 1 12.478831 8.519399 33.750622 1 15.148784 8.277364 32.245174 1 14.133668 9.713624 32.151657 1 12.266299 8.410981 31.176808 1 13.152959 6.899200 31.364164 1 14.894074 7.638480 29.771265 1 14.156286 9.258250 29.661703 1 14.073729 9.474802 13.748761 1 2.564080 2.877554 13.819312 1 3.521643 0.450432 15.177814 1 9.762228 2.416868 32.579991 1 9.677946 7.983833 34.534551 1 9.632025 6.508575 31.336701 1 6.810146 6.549357 33.150488 _______________________________________________________________________________ 79. Fig. S9a, d= 40.7, reformed SAM series n E=-1704.8056 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 8.343353 3.692690 19.631588 16 8.601383 5.405809 29.280758 16 5.154595 8.302273 17.858051 16 5.994384 8.303848 27.182135 16 11.500602 8.793820 17.089247 16 5.820921 0.787705 26.086687 16 4.938677 5.664365 36.269704 16 3.703876 4.970888 27.127087 16 12.351947 3.218132 32.234721 16 2.066118 1.671023 23.072400 16 8.380438 0.267094 38.330007 16 12.939908 7.673475 29.435631 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.412764 0.679570 8.329241 14 2.592902 0.702216 8.319397 14 10.231211 0.696650 8.317053 14 10.249867 7.300956 8.277302 14 6.378423 7.313726 8.268741 14 14.040027 7.297984 8.311433 14 8.316921 3.973585 8.278026 14 4.474851 3.983961 8.313162 14 12.188411 3.966302 8.304886 14 8.321965 1.796235 9.162997 14 4.517857 1.792746 9.185811 14 12.146229 1.774074 9.176758 14 12.136425 8.409700 9.145377 14 8.313501 8.402088 8.991393 14 15.951015 8.420384 9.086268 14 10.253486 5.072212 8.994112 14 6.404400 5.102706 9.025220 14 14.064673 5.111123 9.186067 14 8.328364 1.864082 11.553649 14 4.553840 1.843239 11.587211 14 12.132476 1.810799 11.576883 14 12.107500 8.415033 11.524588 14 8.310096 8.454415 11.300861 14 15.943099 8.434286 11.435293 14 10.247622 5.077713 11.300758 14 6.397472 5.142918 11.351996 14 14.049652 5.139048 11.595448 14 10.239512 2.986746 12.388691 14 2.593230 2.906307 12.317311 14 6.464758 3.040978 12.402630 14 12.044226 6.195706 12.315641 14 4.549457 6.259505 12.303268 14 8.359717 6.228544 12.064019 14 14.039008 9.554910 12.252039 14 6.393070 9.479951 12.226721 14 10.166559 9.517724 12.256917 14 9.355525 9.083238 14.437514 14 7.050447 8.443904 14.230694 14 8.635108 5.537644 14.287172 14 5.809704 6.193876 14.326494 14 11.214226 5.678402 14.510022 14 6.819408 3.979677 14.677705 14 10.133679 3.616320 14.767018 14 6.278134 7.526051 16.206000 14 8.350864 4.074721 17.380956 14 10.329820 7.470602 15.863428 14 8.344523 6.360922 16.527717 14 7.875428 5.223172 34.262543 14 8.913444 5.010243 31.504888 14 9.352723 6.480201 35.641358 14 11.079205 4.982828 35.107186 14 10.399308 3.815627 32.911209 14 2.584358 1.397886 37.856588 14 10.098786 3.989299 37.031469 14 6.866306 4.397410 36.474982 14 4.769463 0.628494 37.806157 14 8.474964 5.606427 37.693196 14 0.571484 0.191628 37.869564 14 10.717188 2.121566 38.239721 14 2.303137 3.667974 38.093854 14 5.813265 2.831516 38.101457 14 12.046152 5.174455 37.806195 14 4.368728 4.715868 38.237428 14 2.603863 2.896457 40.406886 14 6.499803 2.834966 40.352301 14 12.089881 6.036544 40.110491 14 4.535692 6.027891 40.211757 14 8.399596 6.133048 40.067638 14 14.089983 9.479484 40.404643 14 6.430492 9.546411 40.217633 14 10.294461 9.686172 40.114410 14 10.262407 2.730060 40.454094 14 6.444000 0.649446 41.181102 14 2.606852 0.641367 41.112032 14 10.281137 0.546937 41.266944 14 10.276371 7.367546 40.836748 14 6.456050 7.255074 40.862989 14 14.047935 7.158234 40.900083 14 8.388571 3.987544 41.078664 14 4.578478 3.899656 41.221389 14 12.139743 3.937501 41.197270 14 6.423763 0.635682 43.527932 14 2.599841 0.632343 43.466152 14 12.149070 3.954104 43.533180 14 10.243889 7.295973 43.306793 14 4.516237 3.948067 43.551256 14 8.351734 3.971896 43.459090 14 10.254932 0.592907 43.583623 14 14.060956 7.254274 43.352161 14 6.437565 7.251967 43.319590 14 14.068663 5.079309 44.261574 14 6.438210 5.082771 44.262222 14 10.243859 5.113193 44.255274 14 15.996978 8.298882 44.249975 14 4.497226 1.728258 44.296852 14 8.339520 1.760006 44.290837 14 12.178260 1.732837 44.291472 14 8.330349 8.356927 44.225377 14 12.152446 8.343167 44.241365 14 14.058020 5.066642 46.639940 14 6.404292 5.066642 46.639940 14 10.231160 5.066642 46.639940 14 15.971450 8.380802 46.639940 14 8.317732 8.380802 46.639940 14 12.144590 8.380802 46.639940 14 12.144590 1.752482 46.639940 14 4.490862 1.752482 46.639940 14 8.317732 1.752482 46.639940 14 6.404302 9.485522 47.421080 14 12.144590 6.171362 47.421080 14 6.404302 2.857202 47.421080 14 14.058020 9.485522 47.421080 14 10.231160 9.485522 47.421080 14 4.490862 6.171362 47.421080 14 2.577432 2.857202 47.421080 14 8.317732 6.171362 47.421080 14 10.231160 2.857202 47.421080 14 6.404302 9.485522 49.764560 14 4.490862 6.171362 49.764560 14 10.231160 2.857202 49.764560 14 2.577432 2.857202 49.764560 14 12.144590 6.171362 49.764560 14 6.404302 2.857202 49.764560 14 8.317732 6.171362 49.764560 14 14.058020 9.485522 49.764560 14 10.231160 9.485522 49.764560 14 12.144590 3.961922 50.545700 14 6.404302 7.276082 50.545700 14 8.317732 3.961922 50.545700 14 14.058020 7.276082 50.545700 14 4.490862 3.961922 50.545700 14 10.231160 7.276082 50.545700 14 2.577432 0.647762 50.545700 14 6.404302 0.647762 50.545700 14 10.231160 0.647762 50.545700 6 8.350874 4.790037 21.210859 6 8.427731 3.972803 22.533128 6 8.400390 4.847241 23.837149 6 8.473829 4.070762 25.192326 6 8.504184 4.971513 26.476308 6 8.523072 4.194503 27.830130 6 6.048904 7.741265 19.368390 6 5.363442 8.387416 20.573407 6 5.967538 7.958337 21.911314 6 5.248944 8.578337 23.112698 6 5.870670 8.170402 24.448276 6 5.087848 8.702711 25.645493 6 11.986794 7.934407 18.640843 6 11.072228 8.205886 19.856799 6 11.804692 8.894568 21.017078 6 10.982171 8.972636 22.304819 6 11.672167 9.747013 23.435038 6 10.863776 9.704120 24.730603 6 3.989927 4.738158 34.961272 6 4.633825 5.031854 33.613751 6 3.905925 4.553782 32.368644 6 4.751637 4.813050 31.117702 6 3.963103 4.597227 29.828245 6 4.808291 4.796346 28.573424 6 12.177801 2.754470 26.839804 6 11.991362 2.972585 29.408565 6 12.201957 2.197014 30.711041 6 12.519062 2.522072 24.327026 6 1.476538 2.067680 25.714975 6 12.548604 2.190261 28.212493 6 13.880638 8.795588 37.174272 6 14.240621 9.258375 35.762417 6 13.601340 8.392154 34.674605 6 14.141058 8.720930 33.283869 6 13.354282 8.060621 32.148912 6 14.026858 8.272567 30.790773 1 14.057856 5.073047 0.530678 1 6.406159 5.069053 0.530959 1 10.227963 5.069578 0.530839 1 15.972326 8.384087 0.531014 1 8.317013 8.381936 0.530963 1 12.146138 8.383781 0.531013 1 12.139865 1.751493 0.530724 1 4.496926 1.750052 0.530670 1 8.318073 1.753034 0.531058 1 7.428463 5.383968 21.174708 1 9.206786 5.473934 21.119843 1 9.347277 3.363173 22.525668 1 7.587462 3.258547 22.562223 1 9.235700 5.569792 23.793264 1 7.478905 5.454569 23.828459 1 9.375784 3.434383 25.187713 1 7.617271 3.377574 25.258636 1 7.632187 5.646789 26.470314 1 9.394546 5.622630 26.434079 1 9.397784 3.533614 27.882854 1 7.617076 3.580648 27.934348 1 5.003072 8.625218 28.042725 1 7.104863 8.044734 19.299999 1 6.005447 6.642564 19.424061 1 15.772391 8.130315 20.556036 1 5.420732 9.483345 20.476196 1 5.927885 6.857110 21.998105 1 7.036651 8.236229 21.946617 1 15.663539 8.286692 23.092087 1 16.757760 9.678392 23.021056 1 6.909594 8.537816 24.488118 1 5.924378 7.071515 24.517556 1 15.571996 8.238977 25.693595 1 16.442178 9.794612 25.569066 1 11.978461 9.723500 26.886937 1 13.001418 8.316591 18.832568 1 12.083612 6.862080 18.430080 1 10.643627 7.251615 20.207695 1 10.215497 8.827422 19.548548 1 12.744572 8.349223 21.225652 1 6.366624 -0.032959 20.702150 1 10.757193 7.947180 22.652459 1 10.004083 9.443614 22.095728 1 6.072295 0.855611 23.128829 1 12.683598 9.343852 23.617263 1 10.770599 8.675721 25.107631 1 4.104966 0.135116 24.552091 1 12.146391 3.961249 52.049016 1 8.320605 3.960987 52.048832 1 14.058494 7.281572 52.048765 1 6.404775 7.279017 52.048943 1 4.490280 3.956701 52.049145 1 10.234257 7.277858 52.048903 1 2.577329 0.644384 52.048566 1 6.406536 0.642279 52.048576 1 10.230849 0.646437 52.048578 1 4.674848 5.143394 26.203987 1 2.955478 5.105676 35.051389 1 3.997237 3.663885 35.206882 1 5.631546 4.568219 33.603366 1 4.808432 6.115640 33.527364 1 3.672396 3.479867 32.442804 1 2.934957 5.064057 32.269886 1 5.650774 4.169359 31.134112 1 5.136085 5.849179 31.137723 1 3.110411 5.297415 29.817212 1 3.526912 3.585930 29.820191 1 5.471914 3.932888 28.413982 1 5.428578 5.702362 28.644824 1 11.461596 2.272870 24.147665 1 12.377093 3.840519 26.812372 1 11.093619 2.628503 26.670059 1 10.919090 3.185343 29.278124 1 12.484734 3.954543 29.472392 1 12.643567 3.609484 24.216220 1 2.551066 2.276858 25.849765 1 1.356691 0.974698 25.800497 1 2.169928 2.162265 28.296225 1 0.740343 1.135941 28.259322 1 1.689519 1.669641 30.675569 1 11.428810 1.427884 30.856455 1 1.464850 2.177535 21.973459 1 13.918784 7.365455 28.550844 1 12.815427 8.517795 37.247661 1 14.489510 7.939441 37.500438 1 15.337363 9.263556 35.663069 1 8.165105 0.358647 35.627927 1 13.760417 7.322070 34.893990 1 12.507300 8.535259 34.700723 1 15.202121 8.415758 33.229924 1 14.137266 9.815349 33.137355 1 12.331041 8.473375 32.126059 1 13.244893 6.978513 32.331405 1 14.975062 7.716627 30.744299 1 14.248097 9.339803 30.634354 1 14.083735 9.513247 13.753709 1 2.590009 2.892497 13.818212 1 3.603281 0.437801 15.203697 1 9.611510 2.571989 33.220316 1 9.477202 7.959160 35.422477 1 9.057112 6.503043 31.644142 1 6.858806 6.327045 34.060570 _______________________________________________________________________________ 80. Fig. S9a, d= 41.2, reformed SAM series n E=-1704.5373 eV box: 11.480586 0 0 5.740293 9.942479 0 0 0 65.000000 Kpoints: 2 2 1 basis: NGX= 56 NGY= 56 NGZ= 320 NGXF= 112 NGYF= 112 NGZF= 640 16 8.461053 3.964460 20.073761 16 8.930963 5.497669 29.395440 16 5.097726 8.142796 17.796609 16 5.983485 8.220522 27.125955 16 11.601851 8.614156 17.094373 16 5.730369 0.705940 26.073490 16 5.007442 5.634958 36.874677 16 3.677702 4.987894 27.658855 16 11.984909 3.713078 32.580710 16 1.920000 1.648680 23.469427 16 8.390571 0.338508 38.864144 16 12.955944 7.605256 30.014725 14 8.317732 1.752482 2.034157 14 4.490872 1.752482 2.034157 14 12.144590 1.752482 2.034157 14 12.144590 8.380802 2.034157 14 8.317732 8.380802 2.034157 14 15.971450 8.380802 2.034157 14 10.231160 5.066642 2.034157 14 6.404302 5.066642 2.034157 14 14.058020 5.066642 2.034157 14 10.231160 9.485522 2.815307 14 6.404302 9.485522 2.815307 14 14.058020 9.485522 2.815307 14 8.317732 6.171362 2.815307 14 4.490872 6.171362 2.815307 14 12.144590 6.171362 2.815307 14 6.404302 2.857202 2.815307 14 2.577442 2.857202 2.815307 14 10.231160 2.857202 2.815307 14 10.231160 9.485522 5.158777 14 6.404302 9.485522 5.158777 14 14.058020 9.485522 5.158777 14 8.317732 6.171362 5.158777 14 4.490872 6.171362 5.158777 14 12.144590 6.171362 5.158777 14 6.404302 2.857202 5.158777 14 2.577442 2.857202 5.158777 14 10.231160 2.857202 5.158777 14 12.144590 3.961922 5.939932 14 4.490862 3.961922 5.939932 14 8.317732 3.961922 5.939932 14 14.058020 7.276082 5.939932 14 6.404292 7.276082 5.939932 14 10.231160 7.276082 5.939932 14 10.231160 0.647762 5.939932 14 2.577432 0.647762 5.939932 14 6.404302 0.647762 5.939932 14 6.394808 0.649432 8.327166 14 2.584113 0.691802 8.314904 14 10.235065 0.651929 8.316714 14 10.247409 7.290697 8.277711 14 6.384640 7.289445 8.270243 14 14.037907 7.275008 8.320829 14 8.320857 3.937680 8.272020 14 4.463000 3.958903 8.314989 14 12.191395 3.949201 8.308062 14 8.316821 1.746710 9.123650 14 4.506781 1.767978 9.189820 14 12.133464 1.753320 9.180530 14 12.132331 8.383434 9.159411 14 8.312234 8.395128 8.986836 14 15.957138 8.376433 9.100230 14 10.251251 5.055802 8.966592 14 6.403296 5.070141 8.987448 14 14.063638 5.091568 9.205990 14 8.320363 1.771850 11.493638 14 4.533801 1.810711 11.594870 14 12.106644 1.783737 11.590305 14 12.090672 8.363577 11.553822 14 8.305397 8.450838 11.300635 14 15.951060 8.359024 11.467728 14 10.258391 5.037764 11.277115 14 6.429672 5.078262 11.306466 14 14.064613 5.101166 11.630369 14 10.173879 2.949173 12.345826 14 2.571123 2.867166 12.327428 14 6.488939 2.977135 12.339682 14 12.033750 6.137886 12.335508 14 4.615117 6.173411 12.319573 14 8.368091 6.216488 11.973013 14 14.040162 9.484694 12.255319 14 6.380942 9.439530 12.246589 14 10.160350 9.489668 12.290141 14 9.341822 9.064243 14.481799 14 7.051831 8.413625 14.262822 14 8.435972 5.633862 14.243386 14 5.788271 5.943756 14.417701 14 11.008728 5.626303 14.450276 14 6.896578 3.739280 14.646467 14 9.816166 3.538440 14.705014 14 6.327078 7.386377 16.212725 14 8.398545 4.072521 17.861974 14 10.299518 7.415118 15.868981 14 8.373076 6.246521 16.614993 14 8.144597 4.961736 35.254122 14 8.615165 4.850085 31.452122 14 9.236060 6.569418 36.526051 14 10.872560 5.089765 35.725001 14 9.908157 3.869371 33.338938 14 2.565639 1.421146 38.436912 14 10.151508 4.050789 37.758544 14 6.842226 4.324142 37.284884 14 4.737620 0.568731 38.324800 14 8.449025 5.524616 38.472343 14 0.578495 0.167123 38.404066 14 10.630490 2.041666 38.778565 14 2.257151 3.679695 38.651710 14 5.730720 2.738446 38.731028 14 12.108871 5.313950 38.330876 14 4.341505 4.676262 38.824021 14 2.579571 2.879998 40.943014 14 6.454647 2.819137 40.946599 14 12.090112 6.017533 40.633767 14 4.500716 6.008452 40.768404 14 8.378511 6.115646 40.751218 14 14.075319 9.491894 40.933676 14 6.395893 9.528834 40.755189 14 10.277560 9.654606 40.649722 14 10.249894 2.707420 40.998306 14 6.408179 0.616009 41.718770 14 2.586767 0.618273 41.616648 14 10.256035 0.529708 41.814383 14 10.284301 7.352657 41.382994 14 6.414479 7.242117 41.423637 14 14.020214 7.163304 41.422625 14 8.364005 3.946788 41.671457 14 4.534625 3.886238 41.777638 14 12.132105 3.926474 41.712379 14 6.394204 0.621224 44.041334 14 2.574928 0.625278 43.961027 14 12.129681 3.955452 44.044909 14 10.220077 7.301917 43.821232 14 4.484758 3.951304 44.096061 14 8.325385 3.958371 44.017255 14 10.235373 0.594372 44.121588 14 14.037673 7.277027 43.866434 14 6.414940 7.258165 43.847233 14 14.041874 5.093664 44.771489 14 6.420972 5.090344 44.776725 14 10.222231 5.109841 44.766558 14 15.974377 8.301742 44.770380 14 4.471800 1.725676 44.796435 14 8.311105 1.743462 44.800320 14 12.162941 1.735689 44.794152 14 8.313424 8.354533 44.737916 14 12.123965 8.339364 44.758979 14 14.058020 5.066642 47.139940 14 6.404292 5.066642 47.139940 14 10.231160 5.066642 47.139940 14 15.971450 8.380802 47.139940 14 8.317732 8.380802 47.139940 14 12.144590 8.380802 47.139940 14 12.144590 1.752482 47.139940 14 4.490862 1.752482 47.139940 14 8.317732 1.752482 47.139940 14 6.404302 9.485522 47.921080 14 12.144590 6.171362 47.921080 14 6.404302 2.857202 47.921080 14 14.058020 9.485522 47.921080 14 10.231160 9.485522 47.921080 14 4.490862 6.171362 47.921080 14 2.577432 2.857202 47.921080 14 8.317732 6.171362 47.921080 14 10.231160 2.857202 47.921080 14 6.404302 9.485522 50.264560 14 4.490862 6.171362 50.264560 14 10.231160 2.857202 50.264560 14 2.577432 2.857202 50.264560 14 12.144590 6.171362 50.264560 14 6.404302 2.857202 50.264560 14 8.317732 6.171362 50.264560 14 14.058020 9.485522 50.264560 14 10.231160 9.485522 50.264560 14 12.144590 3.961922 51.045700 14 6.404302 7.276082 51.045700 14 8.317732 3.961922 51.045700 14 14.058020 7.276082 51.045700 14 4.490862 3.961922 51.045700 14 10.231160 7.276082 51.045700 14 2.577432 0.647762 51.045700 14 6.404302 0.647762 51.045700 14 10.231160 0.647762 51.045700 6 8.428579 5.028430 21.651922 6 8.470429 4.136830 22.902623 6 8.467231 4.935873 24.231122 6 8.480258 4.080790 25.503992 6 8.519861 4.973010 26.757749 6 8.600594 4.227919 28.101286 6 6.024589 7.700190 19.329136 6 5.312276 8.356050 20.511980 6 5.919018 7.967455 21.859941 6 5.195518 8.576683 23.065509 6 5.834898 8.159758 24.391643 6 5.054502 8.648655 25.608190 6 11.967988 7.696268 18.647978 6 11.064863 8.059973 19.846456 6 11.807357 8.749576 21.005326 6 10.965705 8.885923 22.273975 6 11.673759 9.609731 23.429725 6 10.804045 9.653831 24.689440 6 4.083618 4.750019 35.534534 6 4.724936 5.011644 34.175696 6 3.902471 4.569497 32.964048 6 4.683715 4.820179 31.672692 6 3.878359 4.586554 30.396890 6 4.721634 4.870947 29.151988 6 12.161706 2.692741 27.293950 6 11.882128 3.030394 29.819347 6 12.026269 2.445759 31.225752 6 12.474023 2.499015 24.798235 6 1.466081 2.013965 26.165751 6 12.469342 2.150933 28.698753 6 13.978920 8.885320 37.691772 6 14.287485 9.384989 36.292231 6 13.678212 8.477963 35.211188 6 14.186117 8.801011 33.804059 6 13.374324 8.106775 32.702562 6 14.040652 8.263859 31.332636 1 14.058316 5.073964 0.530546 1 6.405081 5.068368 0.530841 1 10.228989 5.066033 0.530732 1 15.970949 8.381633 0.530873 1 8.317361 8.378068 0.530726 1 12.146669 8.381190 0.530858 1 12.140062 1.750870 0.530502 1 4.498174 1.750054 0.530495 1 8.318823 1.751730 0.530930 1 7.504000 5.614261 21.624548 1 9.279719 5.723353 21.628940 1 9.373184 3.500201 22.881427 1 7.606678 3.453989 22.902334 1 9.340655 5.616046 24.254902 1 7.580618 5.596410 24.261111 1 9.364380 3.417628 25.502270 1 7.600434 3.416160 25.532995 1 7.634370 5.629642 26.769282 1 9.394401 5.639872 26.685097 1 9.423366 3.501234 28.096509 1 7.665102 3.695495 28.325831 1 4.990763 8.482436 27.999850 1 7.064590 8.053016 19.244096 1 6.041083 6.602204 19.430543 1 15.728680 8.065918 20.494935 1 16.818207 9.450158 20.388716 1 5.899332 6.865329 21.961459 1 6.985722 8.263210 21.892582 1 15.614743 8.267653 23.048488 1 16.690172 9.676541 22.985029 1 6.863555 8.552836 24.432256 1 5.912518 7.061815 24.440946 1 15.544733 8.169991 25.657027 1 16.394205 9.742484 25.568545 1 12.249913 9.694375 26.625479 1 13.018825 7.957836 18.855795 1 11.942798 6.619263 18.432502 1 10.587069 7.137734 20.225055 1 10.242235 8.710211 19.509732 1 12.722735 8.175089 21.243121 1 12.152497 9.746923 20.676287 1 10.655714 7.877739 22.613741 1 10.026899 9.423838 22.042461 1 6.184174 0.696280 23.127255 1 12.632477 9.111335 23.657527 1 10.587495 8.646630 25.069367 1 4.097791 0.184133 24.456683 1 12.145873 3.961322 52.548823 1 8.319201 3.962032 52.548722 1 14.057008 7.279966 52.548680 1 6.403896 7.279538 52.548603 1 4.488487 3.957150 52.549012 1 10.231509 7.279393 52.548647 1 2.577056 0.644542 52.548364 1 6.402855 0.642399 52.548459 1 10.232077 0.647092 52.548409 1 4.658294 5.424502 26.844209 1 3.062730 5.160153 35.616795 1 4.042478 3.669386 35.767736 1 5.700012 4.500494 34.138265 1 4.947132 6.089101 34.077409 1 3.636747 3.502018 33.050323 1 2.946835 5.115726 32.933205 1 5.599299 4.194716 31.660989 1 5.044799 5.863322 31.672187 1 2.987922 5.240737 30.402974 1 3.502144 3.547876 30.359980 1 5.467626 4.073259 29.007891 1 5.264307 5.822102 29.263095 1 11.400272 2.288904 24.663557 1 12.367908 3.776492 27.267761 1 11.082295 2.578509 27.092751 1 10.813950 3.222467 29.625793 1 12.367775 4.018127 29.784488 1 12.629072 3.583497 24.696180 1 2.541582 2.230065 26.284229 1 1.352638 0.919095 26.235861 1 2.083100 2.083338 28.827717 1 0.609863 1.114319 28.773612 1 1.531090 1.954779 31.342364 1 11.266627 1.672763 31.430562 1 1.331587 2.273015 22.431429 1 13.926119 7.366457 29.099326 1 12.933774 8.536246 37.778693 1 14.632246 8.051652 37.986901 1 15.379706 9.459779 36.171246 1 8.138604 0.462387 36.175418 1 13.892847 7.420845 35.448709 1 12.577876 8.576086 35.244923 1 15.246595 8.509546 33.727502 1 14.163782 9.894473 33.635127 1 12.357750 8.532696 32.678635 1 13.257404 7.032861 32.927765 1 14.990623 7.711896 31.312257 1 14.253908 9.324666 31.132549 1 14.090943 9.474601 13.771738 1 2.549081 2.839508 13.839402 1 3.518185 0.414992 15.251280 1 9.541862 2.411480 33.499138 1 9.173064 8.041368 36.262029 1 8.689405 6.289628 31.880511 1 7.445561 5.742944 34.154836 _______________________________________________________________________________