1296 
alpha-CuSeCNH2 (3x3x3 supercell)
Cu 1.99724686655213 1.07563342340277 1.4847966596945 
Cu 13.0091441205521 1.07563342340277 1.4847966596945 
Cu 24.0210413745521 1.07563342340277 1.4847966596945 
Cu 1.99724686655213 8.89043914740277 1.4847966596945 
Cu 13.0091441205521 8.89043914740277 1.4847966596945 
Cu 24.0210413745521 8.89043914740277 1.4847966596945 
Cu 1.99724686655213 16.7052448714028 1.4847966596945 
Cu 13.0091441205521 16.7052448714028 1.4847966596945 
Cu 24.0210413745521 16.7052448714028 1.4847966596945 
Cu 1.99724686655213 1.07563342340277 8.6988740406945 
Cu 13.0091441205521 1.07563342340277 8.6988740406945 
Cu 24.0210413745521 1.07563342340277 8.6988740406945 
Cu 1.99724686655213 8.89043914740277 8.6988740406945 
Cu 13.0091441205521 8.89043914740277 8.6988740406945 
Cu 24.0210413745521 8.89043914740277 8.6988740406945 
Cu 1.99724686655213 16.7052448714028 8.6988740406945 
Cu 13.0091441205521 16.7052448714028 8.6988740406945 
Cu 24.0210413745521 16.7052448714028 8.6988740406945 
Cu 1.99724686655213 1.07563342340277 15.9129514216945 
Cu 13.0091441205521 1.07563342340277 15.9129514216945 
Cu 24.0210413745521 1.07563342340277 15.9129514216945 
Cu 1.99724686655213 8.89043914740277 15.9129514216945 
Cu 13.0091441205521 8.89043914740277 15.9129514216945 
Cu 24.0210413745521 8.89043914740277 15.9129514216945 
Cu 1.99724686655213 16.7052448714028 15.9129514216945 
Cu 13.0091441205521 16.7052448714028 15.9129514216945 
Cu 24.0210413745521 16.7052448714028 15.9129514216945 
Cu 8.99131844561748 6.69610709439787 5.7483465972075 
Cu 20.0032156996175 6.69610709439787 5.7483465972075 
Cu 31.0151129536175 6.69610709439787 5.7483465972075 
Cu 8.99131844561748 14.5109128183979 5.7483465972075 
Cu 20.0032156996175 14.5109128183979 5.7483465972075 
Cu 31.0151129536175 14.5109128183979 5.7483465972075 
Cu 8.99131844561748 22.3257185423979 5.7483465972075 
Cu 20.0032156996175 22.3257185423979 5.7483465972075 
Cu 31.0151129536175 22.3257185423979 5.7483465972075 
Cu 8.99131844561748 6.69610709439787 12.9624239782075 
Cu 20.0032156996175 6.69610709439787 12.9624239782075 
Cu 31.0151129536175 6.69610709439787 12.9624239782075 
Cu 8.99131844561748 14.5109128183979 12.9624239782075 
Cu 20.0032156996175 14.5109128183979 12.9624239782075 
Cu 31.0151129536175 14.5109128183979 12.9624239782075 
Cu 8.99131844561748 22.3257185423979 12.9624239782075 
Cu 20.0032156996175 22.3257185423979 12.9624239782075 
Cu 31.0151129536175 22.3257185423979 12.9624239782075 
Cu 8.99131844561748 6.69610709439787 20.1765013592075 
Cu 20.0032156996175 6.69610709439787 20.1765013592075 
Cu 31.0151129536175 6.69610709439787 20.1765013592075 
Cu 8.99131844561748 14.5109128183979 20.1765013592075 
Cu 20.0032156996175 14.5109128183979 20.1765013592075 
Cu 31.0151129536175 14.5109128183979 20.1765013592075 
Cu 8.99131844561748 22.3257185423979 20.1765013592075 
Cu 20.0032156996175 22.3257185423979 20.1765013592075 
Cu 31.0151129536175 22.3257185423979 20.1765013592075 
Cu 2.02057880838252 2.78870423239787 5.0727694742925 
Cu 13.0324760623825 2.78870423239787 5.0727694742925 
Cu 24.0443733163825 2.78870423239787 5.0727694742925 
Cu 2.02057880838252 10.6035099563979 5.0727694742925 
Cu 13.0324760623825 10.6035099563979 5.0727694742925 
Cu 24.0443733163825 10.6035099563979 5.0727694742925 
Cu 2.02057880838252 18.4183156803979 5.0727694742925 
Cu 13.0324760623825 18.4183156803979 5.0727694742925 
Cu 24.0443733163825 18.4183156803979 5.0727694742925 
Cu 2.02057880838252 2.78870423239787 12.2868468552925 
Cu 13.0324760623825 2.78870423239787 12.2868468552925 
Cu 24.0443733163825 2.78870423239787 12.2868468552925 
Cu 2.02057880838252 10.6035099563979 12.2868468552925 
Cu 13.0324760623825 10.6035099563979 12.2868468552925 
Cu 24.0443733163825 10.6035099563979 12.2868468552925 
Cu 2.02057880838252 18.4183156803979 12.2868468552925 
Cu 13.0324760623825 18.4183156803979 12.2868468552925 
Cu 24.0443733163825 18.4183156803979 12.2868468552925 
Cu 2.02057880838252 2.78870423239787 19.5009242362925 
Cu 13.0324760623825 2.78870423239787 19.5009242362925 
Cu 24.0443733163825 2.78870423239787 19.5009242362925 
Cu 2.02057880838252 10.6035099563979 19.5009242362925 
Cu 13.0324760623825 10.6035099563979 19.5009242362925 
Cu 24.0443733163825 10.6035099563979 19.5009242362925 
Cu 2.02057880838252 18.4183156803979 19.5009242362925 
Cu 13.0324760623825 18.4183156803979 19.5009242362925 
Cu 24.0443733163825 18.4183156803979 19.5009242362925 
Cu 9.01465038744787 4.98303628540277 2.1222420308055 
Cu 20.0265476414479 4.98303628540277 2.1222420308055 
Cu 31.0384448954479 4.98303628540277 2.1222420308055 
Cu 9.01465038744787 12.7978420094028 2.1222420308055 
Cu 20.0265476414479 12.7978420094028 2.1222420308055 
Cu 31.0384448954479 12.7978420094028 2.1222420308055 
Cu 9.01465038744787 20.6126477334028 2.1222420308055 
Cu 20.0265476414479 20.6126477334028 2.1222420308055 
Cu 31.0384448954479 20.6126477334028 2.1222420308055 
Cu 9.01465038744787 4.98303628540277 9.3363194118055 
Cu 20.0265476414479 4.98303628540277 9.3363194118055 
Cu 31.0384448954479 4.98303628540277 9.3363194118055 
Cu 9.01465038744787 12.7978420094028 9.3363194118055 
Cu 20.0265476414479 12.7978420094028 9.3363194118055 
Cu 31.0384448954479 12.7978420094028 9.3363194118055 
Cu 9.01465038744787 20.6126477334028 9.3363194118055 
Cu 20.0265476414479 20.6126477334028 9.3363194118055 
Cu 31.0384448954479 20.6126477334028 9.3363194118055 
Cu 9.01465038744787 4.98303628540277 16.5503967928055 
Cu 20.0265476414479 4.98303628540277 16.5503967928055 
Cu 31.0384448954479 4.98303628540277 16.5503967928055 
Cu 9.01465038744787 12.7978420094028 16.5503967928055 
Cu 20.0265476414479 12.7978420094028 16.5503967928055 
Cu 31.0384448954479 12.7978420094028 16.5503967928055 
Cu 9.01465038744787 20.6126477334028 16.5503967928055 
Cu 20.0265476414479 20.6126477334028 16.5503967928055 
Cu 31.0384448954479 20.6126477334028 16.5503967928055 
Cu 3.50870176044787 4.98303628540277 1.4847966596945 
Cu 14.5205990144479 4.98303628540277 1.4847966596945 
Cu 25.5324962684479 4.98303628540277 1.4847966596945 
Cu 3.50870176044787 12.7978420094028 1.4847966596945 
Cu 14.5205990144479 12.7978420094028 1.4847966596945 
Cu 25.5324962684479 12.7978420094028 1.4847966596945 
Cu 3.50870176044787 20.6126477334028 1.4847966596945 
Cu 14.5205990144479 20.6126477334028 1.4847966596945 
Cu 25.5324962684479 20.6126477334028 1.4847966596945 
Cu 3.50870176044787 4.98303628540277 8.6988740406945 
Cu 14.5205990144479 4.98303628540277 8.6988740406945 
Cu 25.5324962684479 4.98303628540277 8.6988740406945 
Cu 3.50870176044787 12.7978420094028 8.6988740406945 
Cu 14.5205990144479 12.7978420094028 8.6988740406945 
Cu 25.5324962684479 12.7978420094028 8.6988740406945 
Cu 3.50870176044787 20.6126477334028 8.6988740406945 
Cu 14.5205990144479 20.6126477334028 8.6988740406945 
Cu 25.5324962684479 20.6126477334028 8.6988740406945 
Cu 3.50870176044787 4.98303628540277 15.9129514216945 
Cu 14.5205990144479 4.98303628540277 15.9129514216945 
Cu 25.5324962684479 4.98303628540277 15.9129514216945 
Cu 3.50870176044787 12.7978420094028 15.9129514216945 
Cu 14.5205990144479 12.7978420094028 15.9129514216945 
Cu 25.5324962684479 12.7978420094028 15.9129514216945 
Cu 3.50870176044787 20.6126477334028 15.9129514216945 
Cu 14.5205990144479 20.6126477334028 15.9129514216945 
Cu 25.5324962684479 20.6126477334028 15.9129514216945 
Cu 7.52652743538252 2.78870423239787 5.7483465972075 
Cu 18.5384246893825 2.78870423239787 5.7483465972075 
Cu 29.5503219433825 2.78870423239787 5.7483465972075 
Cu 7.52652743538252 10.6035099563979 5.7483465972075 
Cu 18.5384246893825 10.6035099563979 5.7483465972075 
Cu 29.5503219433825 10.6035099563979 5.7483465972075 
Cu 7.52652743538252 18.4183156803979 5.7483465972075 
Cu 18.5384246893825 18.4183156803979 5.7483465972075 
Cu 29.5503219433825 18.4183156803979 5.7483465972075 
Cu 7.52652743538252 2.78870423239787 12.9624239782075 
Cu 18.5384246893825 2.78870423239787 12.9624239782075 
Cu 29.5503219433825 2.78870423239787 12.9624239782075 
Cu 7.52652743538252 10.6035099563979 12.9624239782075 
Cu 18.5384246893825 10.6035099563979 12.9624239782075 
Cu 29.5503219433825 10.6035099563979 12.9624239782075 
Cu 7.52652743538252 18.4183156803979 12.9624239782075 
Cu 18.5384246893825 18.4183156803979 12.9624239782075 
Cu 29.5503219433825 18.4183156803979 12.9624239782075 
Cu 7.52652743538252 2.78870423239787 20.1765013592075 
Cu 18.5384246893825 2.78870423239787 20.1765013592075 
Cu 29.5503219433825 2.78870423239787 20.1765013592075 
Cu 7.52652743538252 10.6035099563979 20.1765013592075 
Cu 18.5384246893825 10.6035099563979 20.1765013592075 
Cu 29.5503219433825 10.6035099563979 20.1765013592075 
Cu 7.52652743538252 18.4183156803979 20.1765013592075 
Cu 18.5384246893825 18.4183156803979 20.1765013592075 
Cu 29.5503219433825 18.4183156803979 20.1765013592075 
Cu 3.48536981861748 6.69610709439787 5.0727694742925 
Cu 14.4972670726175 6.69610709439787 5.0727694742925 
Cu 25.5091643266175 6.69610709439787 5.0727694742925 
Cu 3.48536981861748 14.5109128183979 5.0727694742925 
Cu 14.4972670726175 14.5109128183979 5.0727694742925 
Cu 25.5091643266175 14.5109128183979 5.0727694742925 
Cu 3.48536981861748 22.3257185423979 5.0727694742925 
Cu 14.4972670726175 22.3257185423979 5.0727694742925 
Cu 25.5091643266175 22.3257185423979 5.0727694742925 
Cu 3.48536981861748 6.69610709439787 12.2868468552925 
Cu 14.4972670726175 6.69610709439787 12.2868468552925 
Cu 25.5091643266175 6.69610709439787 12.2868468552925 
Cu 3.48536981861748 14.5109128183979 12.2868468552925 
Cu 14.4972670726175 14.5109128183979 12.2868468552925 
Cu 25.5091643266175 14.5109128183979 12.2868468552925 
Cu 3.48536981861748 22.3257185423979 12.2868468552925 
Cu 14.4972670726175 22.3257185423979 12.2868468552925 
Cu 25.5091643266175 22.3257185423979 12.2868468552925 
Cu 3.48536981861748 6.69610709439787 19.5009242362925 
Cu 14.4972670726175 6.69610709439787 19.5009242362925 
Cu 25.5091643266175 6.69610709439787 19.5009242362925 
Cu 3.48536981861748 14.5109128183979 19.5009242362925 
Cu 14.4972670726175 14.5109128183979 19.5009242362925 
Cu 25.5091643266175 14.5109128183979 19.5009242362925 
Cu 3.48536981861748 22.3257185423979 19.5009242362925 
Cu 14.4972670726175 22.3257185423979 19.5009242362925 
Cu 25.5091643266175 22.3257185423979 19.5009242362925 
Cu 7.50319549355213 1.07563342340277 2.1222420308055 
Cu 18.5150927475521 1.07563342340277 2.1222420308055 
Cu 29.5269900015521 1.07563342340277 2.1222420308055 
Cu 7.50319549355213 8.89043914740277 2.1222420308055 
Cu 18.5150927475521 8.89043914740277 2.1222420308055 
Cu 29.5269900015521 8.89043914740277 2.1222420308055 
Cu 7.50319549355213 16.7052448714028 2.1222420308055 
Cu 18.5150927475521 16.7052448714028 2.1222420308055 
Cu 29.5269900015521 16.7052448714028 2.1222420308055 
Cu 7.50319549355213 1.07563342340277 9.3363194118055 
Cu 18.5150927475521 1.07563342340277 9.3363194118055 
Cu 29.5269900015521 1.07563342340277 9.3363194118055 
Cu 7.50319549355213 8.89043914740277 9.3363194118055 
Cu 18.5150927475521 8.89043914740277 9.3363194118055 
Cu 29.5269900015521 8.89043914740277 9.3363194118055 
Cu 7.50319549355213 16.7052448714028 9.3363194118055 
Cu 18.5150927475521 16.7052448714028 9.3363194118055 
Cu 29.5269900015521 16.7052448714028 9.3363194118055 
Cu 7.50319549355213 1.07563342340277 16.5503967928055 
Cu 18.5150927475521 1.07563342340277 16.5503967928055 
Cu 29.5269900015521 1.07563342340277 16.5503967928055 
Cu 7.50319549355213 8.89043914740277 16.5503967928055 
Cu 18.5150927475521 8.89043914740277 16.5503967928055 
Cu 29.5269900015521 8.89043914740277 16.5503967928055 
Cu 7.50319549355213 16.7052448714028 16.5503967928055 
Cu 18.5150927475521 16.7052448714028 16.5503967928055 
Cu 29.5269900015521 16.7052448714028 16.5503967928055 
Se 2.40636995814797 6.88133880088431 2.80986429672938 
Se 13.418267212148 6.88133880088431 2.80986429672938 
Se 24.430164466148 6.88133880088431 2.80986429672938 
Se 2.40636995814797 14.6961445248843 2.80986429672938 
Se 13.418267212148 14.6961445248843 2.80986429672938 
Se 24.430164466148 14.6961445248843 2.80986429672938 
Se 2.40636995814797 22.5109502488843 2.80986429672938 
Se 13.418267212148 22.5109502488843 2.80986429672938 
Se 24.430164466148 22.5109502488843 2.80986429672938 
Se 2.40636995814797 6.88133880088431 10.0239416777294 
Se 13.418267212148 6.88133880088431 10.0239416777294 
Se 24.430164466148 6.88133880088431 10.0239416777294 
Se 2.40636995814797 14.6961445248843 10.0239416777294 
Se 13.418267212148 14.6961445248843 10.0239416777294 
Se 24.430164466148 14.6961445248843 10.0239416777294 
Se 2.40636995814797 22.5109502488843 10.0239416777294 
Se 13.418267212148 22.5109502488843 10.0239416777294 
Se 24.430164466148 22.5109502488843 10.0239416777294 
Se 2.40636995814797 6.88133880088431 17.2380190587294 
Se 13.418267212148 6.88133880088431 17.2380190587294 
Se 24.430164466148 6.88133880088431 17.2380190587294 
Se 2.40636995814797 14.6961445248843 17.2380190587294 
Se 13.418267212148 14.6961445248843 17.2380190587294 
Se 24.430164466148 14.6961445248843 17.2380190587294 
Se 2.40636995814797 22.5109502488843 17.2380190587294 
Se 13.418267212148 22.5109502488843 17.2380190587294 
Se 24.430164466148 22.5109502488843 17.2380190587294 
Se 8.56664707265817 1.01226224945458 4.44063636219887 
Se 19.5785443266582 1.01226224945458 4.44063636219887 
Se 30.5904415806582 1.01226224945458 4.44063636219887 
Se 8.56664707265817 8.82706797345458 4.44063636219887 
Se 19.5785443266582 8.82706797345458 4.44063636219887 
Se 30.5904415806582 8.82706797345458 4.44063636219887 
Se 8.56664707265817 16.6418736974546 4.44063636219887 
Se 19.5785443266582 16.6418736974546 4.44063636219887 
Se 30.5904415806582 16.6418736974546 4.44063636219887 
Se 8.56664707265817 1.01226224945458 11.6547137431989 
Se 19.5785443266582 1.01226224945458 11.6547137431989 
Se 30.5904415806582 1.01226224945458 11.6547137431989 
Se 8.56664707265817 8.82706797345458 11.6547137431989 
Se 19.5785443266582 8.82706797345458 11.6547137431989 
Se 30.5904415806582 8.82706797345458 11.6547137431989 
Se 8.56664707265817 16.6418736974546 11.6547137431989 
Se 19.5785443266582 16.6418736974546 11.6547137431989 
Se 30.5904415806582 16.6418736974546 11.6547137431989 
Se 8.56664707265817 1.01226224945458 18.8687911241989 
Se 19.5785443266582 1.01226224945458 18.8687911241989 
Se 30.5904415806582 1.01226224945458 18.8687911241989 
Se 8.56664707265817 8.82706797345458 18.8687911241989 
Se 19.5785443266582 8.82706797345458 18.8687911241989 
Se 30.5904415806582 8.82706797345458 18.8687911241989 
Se 8.56664707265817 16.6418736974546 18.8687911241989 
Se 19.5785443266582 16.6418736974546 18.8687911241989 
Se 30.5904415806582 16.6418736974546 18.8687911241989 
Se 3.06069844565816 1.01226224945458 6.38047970930114 
Se 14.0725956996582 1.01226224945458 6.38047970930114 
Se 25.0844929536582 1.01226224945458 6.38047970930114 
Se 3.06069844565816 8.82706797345458 6.38047970930114 
Se 14.0725956996582 8.82706797345458 6.38047970930114 
Se 25.0844929536582 8.82706797345458 6.38047970930114 
Se 3.06069844565816 16.6418736974546 6.38047970930114 
Se 14.0725956996582 16.6418736974546 6.38047970930114 
Se 25.0844929536582 16.6418736974546 6.38047970930114 
Se 3.06069844565816 1.01226224945458 13.5945570903011 
Se 14.0725956996582 1.01226224945458 13.5945570903011 
Se 25.0844929536582 1.01226224945458 13.5945570903011 
Se 3.06069844565816 8.82706797345458 13.5945570903011 
Se 14.0725956996582 8.82706797345458 13.5945570903011 
Se 25.0844929536582 8.82706797345458 13.5945570903011 
Se 3.06069844565816 16.6418736974546 13.5945570903011 
Se 14.0725956996582 16.6418736974546 13.5945570903011 
Se 25.0844929536582 16.6418736974546 13.5945570903011 
Se 3.06069844565816 1.01226224945458 20.8086344713011 
Se 14.0725956996582 1.01226224945458 20.8086344713011 
Se 25.0844929536582 1.01226224945458 20.8086344713011 
Se 3.06069844565816 8.82706797345458 20.8086344713011 
Se 14.0725956996582 8.82706797345458 20.8086344713011 
Se 25.0844929536582 8.82706797345458 20.8086344713011 
Se 3.06069844565816 16.6418736974546 20.8086344713011 
Se 14.0725956996582 16.6418736974546 20.8086344713011 
Se 25.0844929536582 16.6418736974546 20.8086344713011 
Se 7.91231858514797 6.88133880088431 0.797174393770619 
Se 18.924215839148 6.88133880088431 0.797174393770619 
Se 29.936113093148 6.88133880088431 0.797174393770619 
Se 7.91231858514797 14.6961445248843 0.797174393770619 
Se 18.924215839148 14.6961445248843 0.797174393770619 
Se 29.936113093148 14.6961445248843 0.797174393770619 
Se 7.91231858514797 22.5109502488843 0.797174393770619 
Se 18.924215839148 22.5109502488843 0.797174393770619 
Se 29.936113093148 22.5109502488843 0.797174393770619 
Se 7.91231858514797 6.88133880088431 8.01125177477062 
Se 18.924215839148 6.88133880088431 8.01125177477062 
Se 29.936113093148 6.88133880088431 8.01125177477062 
Se 7.91231858514797 14.6961445248843 8.01125177477062 
Se 18.924215839148 14.6961445248843 8.01125177477062 
Se 29.936113093148 14.6961445248843 8.01125177477062 
Se 7.91231858514797 22.5109502488843 8.01125177477062 
Se 18.924215839148 22.5109502488843 8.01125177477062 
Se 29.936113093148 22.5109502488843 8.01125177477062 
Se 7.91231858514797 6.88133880088431 15.2253291557706 
Se 18.924215839148 6.88133880088431 15.2253291557706 
Se 29.936113093148 6.88133880088431 15.2253291557706 
Se 7.91231858514797 14.6961445248843 15.2253291557706 
Se 18.924215839148 14.6961445248843 15.2253291557706 
Se 29.936113093148 14.6961445248843 15.2253291557706 
Se 7.91231858514797 22.5109502488843 15.2253291557706 
Se 18.924215839148 22.5109502488843 15.2253291557706 
Se 29.936113093148 22.5109502488843 15.2253291557706 
Se 2.44525018134184 4.91966511145458 6.38047970930114 
Se 13.4571474353418 4.91966511145458 6.38047970930114 
Se 24.4690446893418 4.91966511145458 6.38047970930114 
Se 2.44525018134184 12.7344708354546 6.38047970930114 
Se 13.4571474353418 12.7344708354546 6.38047970930114 
Se 24.4690446893418 12.7344708354546 6.38047970930114 
Se 2.44525018134184 20.5492765594546 6.38047970930114 
Se 13.4571474353418 20.5492765594546 6.38047970930114 
Se 24.4690446893418 20.5492765594546 6.38047970930114 
Se 2.44525018134184 4.91966511145458 13.5945570903011 
Se 13.4571474353418 4.91966511145458 13.5945570903011 
Se 24.4690446893418 4.91966511145458 13.5945570903011 
Se 2.44525018134184 12.7344708354546 13.5945570903011 
Se 13.4571474353418 12.7344708354546 13.5945570903011 
Se 24.4690446893418 12.7344708354546 13.5945570903011 
Se 2.44525018134184 20.5492765594546 13.5945570903011 
Se 13.4571474353418 20.5492765594546 13.5945570903011 
Se 24.4690446893418 20.5492765594546 13.5945570903011 
Se 2.44525018134184 4.91966511145458 20.8086344713011 
Se 13.4571474353418 4.91966511145458 20.8086344713011 
Se 24.4690446893418 4.91966511145458 20.8086344713011 
Se 2.44525018134184 12.7344708354546 20.8086344713011 
Se 13.4571474353418 12.7344708354546 20.8086344713011 
Se 24.4690446893418 12.7344708354546 20.8086344713011 
Se 2.44525018134184 20.5492765594546 20.8086344713011 
Se 13.4571474353418 20.5492765594546 20.8086344713011 
Se 24.4690446893418 20.5492765594546 20.8086344713011 
Se 8.60552729585203 2.97393593888431 0.797174393770619 
Se 19.617424549852 2.97393593888431 0.797174393770619 
Se 30.629321803852 2.97393593888431 0.797174393770619 
Se 8.60552729585203 10.7887416628843 0.797174393770619 
Se 19.617424549852 10.7887416628843 0.797174393770619 
Se 30.629321803852 10.7887416628843 0.797174393770619 
Se 8.60552729585203 18.6035473868843 0.797174393770619 
Se 19.617424549852 18.6035473868843 0.797174393770619 
Se 30.629321803852 18.6035473868843 0.797174393770619 
Se 8.60552729585203 2.97393593888431 8.01125177477062 
Se 19.617424549852 2.97393593888431 8.01125177477062 
Se 30.629321803852 2.97393593888431 8.01125177477062 
Se 8.60552729585203 10.7887416628843 8.01125177477062 
Se 19.617424549852 10.7887416628843 8.01125177477062 
Se 30.629321803852 10.7887416628843 8.01125177477062 
Se 8.60552729585203 18.6035473868843 8.01125177477062 
Se 19.617424549852 18.6035473868843 8.01125177477062 
Se 30.629321803852 18.6035473868843 8.01125177477062 
Se 8.60552729585203 2.97393593888431 15.2253291557706 
Se 19.617424549852 2.97393593888431 15.2253291557706 
Se 30.629321803852 2.97393593888431 15.2253291557706 
Se 8.60552729585203 10.7887416628843 15.2253291557706 
Se 19.617424549852 10.7887416628843 15.2253291557706 
Se 30.629321803852 10.7887416628843 15.2253291557706 
Se 8.60552729585203 18.6035473868843 15.2253291557706 
Se 19.617424549852 18.6035473868843 15.2253291557706 
Se 30.629321803852 18.6035473868843 15.2253291557706 
Se 3.09957866885203 2.97393593888431 2.80986429672938 
Se 14.111475922852 2.97393593888431 2.80986429672938 
Se 25.123373176852 2.97393593888431 2.80986429672938 
Se 3.09957866885203 10.7887416628843 2.80986429672938 
Se 14.111475922852 10.7887416628843 2.80986429672938 
Se 25.123373176852 10.7887416628843 2.80986429672938 
Se 3.09957866885203 18.6035473868843 2.80986429672938 
Se 14.111475922852 18.6035473868843 2.80986429672938 
Se 25.123373176852 18.6035473868843 2.80986429672938 
Se 3.09957866885203 2.97393593888431 10.0239416777294 
Se 14.111475922852 2.97393593888431 10.0239416777294 
Se 25.123373176852 2.97393593888431 10.0239416777294 
Se 3.09957866885203 10.7887416628843 10.0239416777294 
Se 14.111475922852 10.7887416628843 10.0239416777294 
Se 25.123373176852 10.7887416628843 10.0239416777294 
Se 3.09957866885203 18.6035473868843 10.0239416777294 
Se 14.111475922852 18.6035473868843 10.0239416777294 
Se 25.123373176852 18.6035473868843 10.0239416777294 
Se 3.09957866885203 2.97393593888431 17.2380190587294 
Se 14.111475922852 2.97393593888431 17.2380190587294 
Se 25.123373176852 2.97393593888431 17.2380190587294 
Se 3.09957866885203 10.7887416628843 17.2380190587294 
Se 14.111475922852 10.7887416628843 17.2380190587294 
Se 25.123373176852 10.7887416628843 17.2380190587294 
Se 3.09957866885203 18.6035473868843 17.2380190587294 
Se 14.111475922852 18.6035473868843 17.2380190587294 
Se 25.123373176852 18.6035473868843 17.2380190587294 
Se 7.95119880834184 4.91966511145458 4.44063636219887 
Se 18.9630960623418 4.91966511145458 4.44063636219887 
Se 29.9749933163418 4.91966511145458 4.44063636219887 
Se 7.95119880834184 12.7344708354546 4.44063636219887 
Se 18.9630960623418 12.7344708354546 4.44063636219887 
Se 29.9749933163418 12.7344708354546 4.44063636219887 
Se 7.95119880834184 20.5492765594546 4.44063636219887 
Se 18.9630960623418 20.5492765594546 4.44063636219887 
Se 29.9749933163418 20.5492765594546 4.44063636219887 
Se 7.95119880834184 4.91966511145458 11.6547137431989 
Se 18.9630960623418 4.91966511145458 11.6547137431989 
Se 29.9749933163418 4.91966511145458 11.6547137431989 
Se 7.95119880834184 12.7344708354546 11.6547137431989 
Se 18.9630960623418 12.7344708354546 11.6547137431989 
Se 29.9749933163418 12.7344708354546 11.6547137431989 
Se 7.95119880834184 20.5492765594546 11.6547137431989 
Se 18.9630960623418 20.5492765594546 11.6547137431989 
Se 29.9749933163418 20.5492765594546 11.6547137431989 
Se 7.95119880834184 4.91966511145458 18.8687911241989 
Se 18.9630960623418 4.91966511145458 18.8687911241989 
Se 29.9749933163418 4.91966511145458 18.8687911241989 
Se 7.95119880834184 12.7344708354546 18.8687911241989 
Se 18.9630960623418 12.7344708354546 18.8687911241989 
Se 29.9749933163418 12.7344708354546 18.8687911241989 
Se 7.95119880834184 20.5492765594546 18.8687911241989 
Se 18.9630960623418 20.5492765594546 18.8687911241989 
Se 29.9749933163418 20.5492765594546 18.8687911241989 
C 10.1874462741459 1.90285429596432 0.664008505787508 
C 21.1993435281459 1.90285429596432 0.664008505787508 
C 32.2112407821459 1.90285429596432 0.664008505787508 
C 10.1874462741459 9.71766001996432 0.664008505787508 
C 21.1993435281459 9.71766001996432 0.664008505787508 
C 32.2112407821459 9.71766001996432 0.664008505787508 
C 10.1874462741459 17.5324657439643 0.664008505787508 
C 21.1993435281459 17.5324657439643 0.664008505787508 
C 32.2112407821459 17.5324657439643 0.664008505787508 
C 10.1874462741459 1.90285429596432 7.87808588678751 
C 21.1993435281459 1.90285429596432 7.87808588678751 
C 32.2112407821459 1.90285429596432 7.87808588678751 
C 10.1874462741459 9.71766001996432 7.87808588678751 
C 21.1993435281459 9.71766001996432 7.87808588678751 
C 32.2112407821459 9.71766001996432 7.87808588678751 
C 10.1874462741459 17.5324657439643 7.87808588678751 
C 21.1993435281459 17.5324657439643 7.87808588678751 
C 32.2112407821459 17.5324657439643 7.87808588678751 
C 10.1874462741459 1.90285429596432 15.0921632677875 
C 21.1993435281459 1.90285429596432 15.0921632677875 
C 32.2112407821459 1.90285429596432 15.0921632677875 
C 10.1874462741459 9.71766001996432 15.0921632677875 
C 21.1993435281459 9.71766001996432 15.0921632677875 
C 32.2112407821459 9.71766001996432 15.0921632677875 
C 10.1874462741459 17.5324657439643 15.0921632677875 
C 21.1993435281459 17.5324657439643 15.0921632677875 
C 32.2112407821459 17.5324657439643 15.0921632677875 
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C 22.6034501970173 20.9989218112427 6.52650945872103 
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C 11.5915529430173 5.36931036324267 13.740586839721 
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C 0.579655689017298 13.1841160872427 13.740586839721 
C 11.5915529430173 13.1841160872427 13.740586839721 
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C 0.579655689017298 20.9989218112427 13.740586839721 
C 11.5915529430173 20.9989218112427 13.740586839721 
C 22.6034501970173 20.9989218112427 13.740586839721 
C 0.579655689017298 5.36931036324267 20.954664220721 
C 11.5915529430173 5.36931036324267 20.954664220721 
C 22.6034501970173 5.36931036324267 20.954664220721 
C 0.579655689017298 13.1841160872427 20.954664220721 
C 11.5915529430173 13.1841160872427 20.954664220721 
C 22.6034501970173 13.1841160872427 20.954664220721 
C 0.579655689017298 20.9989218112427 20.954664220721 
C 11.5915529430173 20.9989218112427 20.954664220721 
C 22.6034501970173 20.9989218112427 20.954664220721 
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C 22.8482454878541 13.6250628819643 2.94303018471249 
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C 11.8363482338541 21.4398686059643 2.94303018471249 
C 22.8482454878541 21.4398686059643 2.94303018471249 
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C 11.8363482338541 5.81025715796432 10.1571075657125 
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C 11.8363482338541 13.6250628819643 10.1571075657125 
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C 11.8363482338541 21.4398686059643 10.1571075657125 
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C 11.8363482338541 5.81025715796432 17.3711849467125 
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C 11.8363482338541 13.6250628819643 17.3711849467125 
C 22.8482454878541 13.6250628819643 17.3711849467125 
C 0.824450979854116 21.4398686059643 17.3711849467125 
C 11.8363482338541 21.4398686059643 17.3711849467125 
C 22.8482454878541 21.4398686059643 17.3711849467125 
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C 32.4560360729827 9.27671322524267 11.508683993779 
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C 21.4441388189827 17.0915189492427 11.508683993779 
C 32.4560360729827 17.0915189492427 11.508683993779 
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C 28.3541941148541 21.4398686059643 15.0921632677875 
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H 15.8869363513323 10.8671723269437 19.875360455127 
H 26.8988336053323 10.8671723269437 19.875360455127 
H 4.8750390973323 18.6819780509437 19.875360455127 
H 15.8869363513323 18.6819780509437 19.875360455127 
H 26.8988336053323 18.6819780509437 19.875360455127 
H 6.1368581566677 6.95976946494371 5.37391037837297 
H 17.1487554106677 6.95976946494371 5.37391037837297 
H 28.1606526646677 6.95976946494371 5.37391037837297 
H 6.1368581566677 14.7745751889437 5.37391037837297 
H 17.1487554106677 14.7745751889437 5.37391037837297 
H 28.1606526646677 14.7745751889437 5.37391037837297 
H 6.1368581566677 22.5893809129437 5.37391037837297 
H 17.1487554106677 22.5893809129437 5.37391037837297 
H 28.1606526646677 22.5893809129437 5.37391037837297 
H 6.1368581566677 6.95976946494371 12.587987759373 
H 17.1487554106677 6.95976946494371 12.587987759373 
H 28.1606526646677 6.95976946494371 12.587987759373 
H 6.1368581566677 14.7745751889437 12.587987759373 
H 17.1487554106677 14.7745751889437 12.587987759373 
H 28.1606526646677 14.7745751889437 12.587987759373 
H 6.1368581566677 22.5893809129437 12.587987759373 
H 17.1487554106677 22.5893809129437 12.587987759373 
H 28.1606526646677 22.5893809129437 12.587987759373 
H 6.1368581566677 6.95976946494371 19.802065140373 
H 17.1487554106677 6.95976946494371 19.802065140373 
H 28.1606526646677 6.95976946494371 19.802065140373 
H 6.1368581566677 14.7745751889437 19.802065140373 
H 17.1487554106677 14.7745751889437 19.802065140373 
H 28.1606526646677 14.7745751889437 19.802065140373 
H 6.1368581566677 22.5893809129437 19.802065140373 
H 17.1487554106677 22.5893809129437 19.802065140373 
H 28.1606526646677 22.5893809129437 19.802065140373 
H 5.71834465867661 2.86249024482326 1.63658036444756 
H 16.7302419126766 2.86249024482326 1.63658036444756 
H 27.7421391666766 2.86249024482326 1.63658036444756 
H 5.71834465867661 10.6772959688233 1.63658036444756 
H 16.7302419126766 10.6772959688233 1.63658036444756 
H 27.7421391666766 10.6772959688233 1.63658036444756 
H 5.71834465867661 18.4921016928233 1.63658036444756 
H 16.7302419126766 18.4921016928233 1.63658036444756 
H 27.7421391666766 18.4921016928233 1.63658036444756 
H 5.71834465867661 2.86249024482326 8.85065774544756 
H 16.7302419126766 2.86249024482326 8.85065774544756 
H 27.7421391666766 2.86249024482326 8.85065774544756 
H 5.71834465867661 10.6772959688233 8.85065774544756 
H 16.7302419126766 10.6772959688233 8.85065774544756 
H 27.7421391666766 10.6772959688233 8.85065774544756 
H 5.71834465867661 18.4921016928233 8.85065774544756 
H 16.7302419126766 18.4921016928233 8.85065774544756 
H 27.7421391666766 18.4921016928233 8.85065774544756 
H 5.71834465867661 2.86249024482326 16.0647351264476 
H 16.7302419126766 2.86249024482326 16.0647351264476 
H 27.7421391666766 2.86249024482326 16.0647351264476 
H 5.71834465867661 10.6772959688233 16.0647351264476 
H 16.7302419126766 10.6772959688233 16.0647351264476 
H 27.7421391666766 10.6772959688233 16.0647351264476 
H 5.71834465867661 18.4921016928233 16.0647351264476 
H 16.7302419126766 18.4921016928233 16.0647351264476 
H 27.7421391666766 18.4921016928233 16.0647351264476 
324 
beta-CuSeCNH2 (3x3x3 supercell)
Cu 1.55985346851544 2.9109875618963 10.5888653174966 
Cu 5.15879177151544 0.821480094896297 10.4529080604966 
Cu 8.75773007451544 -1.2680273721037 10.3169508034966 
Cu 1.56008335151544 7.0906268848963 10.8607662174966 
Cu 5.15902165451544 5.0011194178963 10.7248089604966 
Cu 8.75795995751544 2.9116119508963 10.5888517034966 
Cu 1.56031323451544 11.2702662078963 11.1326671174966 
Cu 5.15925153751544 9.1807587408963 10.9967098604966 
Cu 8.75818984051544 7.0912512738963 10.8607526034966 
Cu 1.56045219151544 3.8189619488963 21.3892274184966 
Cu 5.15939049451544 1.7294544818963 21.2532701614966 
Cu 8.75832879751544 -0.360052985103702 21.1173129044966 
Cu 1.56068207451544 7.9986012718963 21.6611283184966 
Cu 5.15962037751544 5.9090938048963 21.5251710614966 
Cu 8.75855868051544 3.8195863378963 21.3892138044966 
Cu 1.56091195751544 12.1782405948963 21.9330292184966 
Cu 5.15985026051544 10.0887331278963 21.7970719614966 
Cu 8.75878856351544 7.9992256608963 21.6611147044966 
Cu 1.56105091451544 4.7269363358963 32.1895895194966 
Cu 5.15998921751544 2.6374288688963 32.0536322624965 
Cu 8.75892752051544 0.547921401896298 31.9176750054965 
Cu 1.56128079751544 8.9065756588963 32.4614904194966 
Cu 5.16021910051544 6.8170681918963 32.3255331624965 
Cu 8.75915740351544 4.7275607248963 32.1895759054965 
Cu 1.56151068051544 13.0862149818963 32.7333913194966 
Cu 5.16044898351544 10.9967075148963 32.5974340624965 
Cu 8.75938728651544 8.9072000478963 32.4614768054966 
Cu 2.03991525961768 0.367439477563521 5.05256450409505 
Cu 5.63885356261768 -1.72206798943648 4.91660724709505 
Cu 9.23779186561768 -3.81157545643648 4.78064999009505 
Cu 2.04014514261768 4.54707880056352 5.32446540409505 
Cu 5.63908344561768 2.45757133356352 5.18850814709505 
Cu 9.23802174861768 0.368063866563521 5.05255089009505 
Cu 2.04037502561768 8.72671812356352 5.59636630409505 
Cu 5.63931332861768 6.63721065656352 5.46040904709505 
Cu 9.23825163161768 4.54770318956352 5.32445179009505 
Cu 2.04051398261768 1.27541386456352 15.8529266050951 
Cu 5.63945228561768 -0.814093602436479 15.716969348095 
Cu 9.23839058861768 -2.90360106943648 15.5810120910951 
Cu 2.04074386561768 5.45505318756352 16.1248275050951 
Cu 5.63968216861768 3.36554572056352 15.9888702480951 
Cu 9.23862047161768 1.27603825356352 15.8529129910951 
Cu 2.04097374861768 9.63469251056352 16.396728405095 
Cu 5.63991205161768 7.54518504356352 16.260771148095 
Cu 9.23885035461768 5.45567757656352 16.1248138910951 
Cu 2.04111270561768 2.18338825156352 26.653288706095 
Cu 5.64005100861768 0.0938807845635203 26.517331449095 
Cu 9.23898931161768 -1.99562668243648 26.381374192095 
Cu 2.04134258861768 6.36302757456352 26.925189606095 
Cu 5.64028089161768 4.27352010756352 26.789232349095 
Cu 9.23921919461768 2.18401264056352 26.653275092095 
Cu 2.04157247161768 10.5426668975635 27.197090506095 
Cu 5.64051077461768 8.45315943056352 27.061133249095 
Cu 9.23944907761768 6.36365196356352 26.925175992095 
Se 2.71622726404919 0.825393211779325 9.80605062169511 
Se 6.31516556704919 -1.26411425522068 9.67009336469511 
Se 9.91410387004919 -3.35362172222067 9.53413610769511 
Se 2.71645714704919 5.00503253477932 10.0779515216951 
Se 6.31539545004919 2.91552506777932 9.94199426469511 
Se 9.91433375304919 0.826017600779325 9.80603700769511 
Se 2.71668703004919 9.18467185777932 10.3498524216951 
Se 6.31562533304919 7.09516439077932 10.2138951646951 
Se 9.91456363604919 5.00565692377933 10.0779379076951 
Se 2.71682598704919 1.73336759877932 20.6064127226951 
Se 6.3157642900492 -0.356139868220676 20.4704554656951 
Se 9.9147025930492 -2.44564733522068 20.3344982086951 
Se 2.71705587004919 5.91300692177932 20.8783136226951 
Se 6.3159941730492 3.82349945477932 20.7423563656951 
Se 9.91493247604919 1.73399198777932 20.6063991086951 
Se 2.71728575304919 10.0926462447793 21.1502145226951 
Se 6.31622405604919 8.00313877777932 21.0142572656951 
Se 9.91516235904919 5.91363131077932 20.8783000086951 
Se 2.71742471004919 2.64134198577932 31.4067748236951 
Se 6.31636301304919 0.551834518779323 31.2708175666951 
Se 9.9153013160492 -1.53767294822068 31.1348603096951 
Se 2.71765459304919 6.82098130877932 31.6786757236951 
Se 6.31659289604919 4.73147384177932 31.5427184666951 
Se 9.9155311990492 2.64196637477932 31.4067612096951 
Se 2.71788447604919 11.0006206317793 31.9505766236951 
Se 6.31682277904919 8.91111316477932 31.8146193666951 
Se 9.9157610820492 6.82160569777932 31.6786621096951 
Se 0.88359030591335 2.46153420767783 4.5417953690265 
Se 4.48252860891335 0.372026740677825 4.40583811202649 
Se 8.08146691191335 -1.71748072632218 4.26988085502649 
Se 0.88382018891335 6.64117353067782 4.8136962690265 
Se 4.48275849191335 4.55166606367782 4.6777390120265 
Se 8.08169679491335 2.46215859667783 4.54178175502649 
Se 0.88405007191335 10.8208128536778 5.08559716902649 
Se 4.48298837491335 8.73130538667782 4.94963991202649 
Se 8.08192667791335 6.64179791967782 4.8136826550265 
Se 0.88418902891335 3.36950859467782 15.3421574700265 
Se 4.48312733191335 1.28000112767782 15.2062002130265 
Se 8.08206563491335 -0.809506339322175 15.0702429560265 
Se 0.88441891191335 7.54914791767782 15.6140583700265 
Se 4.48335721491335 5.45964045067782 15.4781011130265 
Se 8.08229551791335 3.37013298367782 15.3421438560265 
Se 0.88464879491335 11.7287872406778 15.8859592700265 
Se 4.48358709791335 9.63927977367782 15.7500020130265 
Se 8.08252540091335 7.54977230667783 15.6140447560265 
Se 0.884787751913351 4.27748298167782 26.1425195710265 
Se 4.48372605491335 2.18797551467782 26.0065623140265 
Se 8.08266435791335 0.0984680476778248 25.8706050570265 
Se 0.885017634913351 8.45712230467782 26.4144204710265 
Se 4.48395593791335 6.36761483767782 26.2784632140265 
Se 8.08289424091335 4.27810737067782 26.1425059570265 
Se 0.88524751791335 12.6367616276778 26.6863213710265 
Se 4.48418582091335 10.5472541606778 26.5503641140265 
Se 8.08312412391335 8.45774669367782 26.4144068570265 
C 0.923863997080448 2.66394437180856 2.63790910029447 
C 4.52280230008045 0.574436904808558 2.50195184329447 
C 8.12174060308045 -1.51507056219144 2.36599458629447 
C 0.924093880080448 6.84358369480856 2.90981000029447 
C 4.52303218308045 4.75407622780856 2.77385274329447 
C 8.12197048608045 2.66456876080856 2.63789548629447 
C 0.924323763080448 11.0232230178086 3.18171090029447 
C 4.52326206608045 8.93371555080856 3.04575364329447 
C 8.12220036908045 6.84420808380856 2.90979638629447 
C 0.924462720080448 3.57191875880856 13.4382712012945 
C 4.52340102308045 1.48241129180856 13.3023139442945 
C 8.12233932608045 -0.607096175191442 13.1663566872945 
C 0.924692603080448 7.75155808180856 13.7101721012945 
C 4.52363090608045 5.66205061480856 13.5742148442945 
C 8.12256920908045 3.57254314780856 13.4382575872945 
C 0.924922486080448 11.9311974048086 13.9820730012945 
C 4.52386078908045 9.84168993780856 13.8461157442945 
C 8.12279909208045 7.75218247080856 13.7101584872945 
C 0.925061443080448 4.47989314580856 24.2386333022945 
C 4.52399974608045 2.39038567880856 24.1026760452945 
C 8.12293804908045 0.300878211808558 23.9667187882945 
C 0.925291326080448 8.65953246880856 24.5105342022945 
C 4.52422962908045 6.57002500180856 24.3745769452945 
C 8.12316793208045 4.48051753480856 24.2386196882945 
C 0.925521209080448 12.8391717918086 24.7824351022945 
C 4.52445951208045 10.7496643248086 24.6464778452945 
C 8.12339781508045 8.66015685780856 24.5105205882945 
C 2.67568085312044 1.02801793880005 7.90222265854525 
C 6.27461915612044 -1.06148952819994 7.76626540154525 
C 9.87355745912044 -3.15099699519994 7.63030814454525 
C 2.67591073612044 5.20765726180005 8.17412355854525 
C 6.27484903912044 3.11814979480005 8.03816630154525 
C 9.87378734212044 1.02864232780006 7.90220904454525 
C 2.67614061912044 9.38729658480005 8.44602445854525 
C 6.27507892212044 7.29778911780005 8.31006720154525 
C 9.87401722512044 5.20828165080005 8.17410994454525 
C 2.67627957612044 1.93599232580005 18.7025847595452 
C 6.27521787912044 -0.153515141199944 18.5666275025452 
C 9.87415618212044 -2.24302260819994 18.4306702455452 
C 2.67650945912044 6.11563164880005 18.9744856595452 
C 6.27544776212044 4.02612418180005 18.8385284025452 
C 9.87438606512044 1.93661671480006 18.7025711455452 
C 2.67673934212044 10.2952709718001 19.2463865595452 
C 6.27567764512044 8.20576350480005 19.1104293025452 
C 9.87461594812044 6.11625603780006 18.9744720455452 
C 2.67687829912044 2.84396671280005 29.5029468605452 
C 6.27581660212044 0.754459245800053 29.3669896035452 
C 9.87475490512045 -1.33504822119995 29.2310323465452 
C 2.67710818212044 7.02360603580005 29.7748477605452 
C 6.27604648512044 4.93409856880005 29.6388905035452 
C 9.87498478812044 2.84459110180005 29.5029332465452 
C 2.67733806512044 11.2032453588001 30.0467486605452 
C 6.27627636812044 9.11373789180005 29.9107914035452 
C 9.87521467112044 7.02423042480005 29.7748341465452 
N 1.4569892718718 1.84635908393529 1.79647296683397 
N 5.0559275748718 -0.243148383064711 1.66051570983397 
N 8.6548658778718 -2.33265585006471 1.52455845283397 
N 1.4572191548718 6.02599840693529 2.06837386683397 
N 5.0561574578718 3.93649093993529 1.93241660983398 
N 8.6550957608718 1.84698347293529 1.79645935283397 
N 1.4574490378718 10.2056377299353 2.34027476683398 
N 5.0563873408718 8.11613026293529 2.20431750983397 
N 8.6553256438718 6.02662279593529 2.06836025283397 
N 1.4575879948718 2.75433347093529 12.596835067834 
N 5.0565262978718 0.664826003935288 12.460877810834 
N 8.6554646008718 -1.42468146306471 12.324920553834 
N 1.4578178778718 6.93397279393529 12.868735967834 
N 5.0567561808718 4.84446532693529 12.732778710834 
N 8.6556944838718 2.75495785993529 12.596821453834 
N 1.4580477608718 11.1136121169353 13.140636867834 
N 5.0569860638718 9.02410464993529 13.004679610834 
N 8.6559243668718 6.93459718293529 12.868722353834 
N 1.4581867178718 3.66230785793529 23.397197168834 
N 5.0571250208718 1.57280039093529 23.261239911834 
N 8.6560633238718 -0.516707076064712 23.125282654834 
N 1.4584166008718 7.84194718093529 23.669098068834 
N 5.0573549038718 5.75243971393529 23.533140811834 
N 8.6562932068718 3.66293224693529 23.397183554834 
N 1.4586464838718 12.0215865039353 23.940998968834 
N 5.0575847868718 9.93207903693529 23.805041711834 
N 8.6565230898718 7.84257156993529 23.669084454834 
N 2.14233861361718 0.210575274652587 7.06080417136441 
N 5.74127691661718 -1.87893219234741 6.92484691436441 
N 9.34021521961718 -3.96843965934741 6.78888965736441 
N 2.14256849661718 4.39021459765259 7.33270507136441 
N 5.74150679961718 2.30070713065259 7.19674781436441 
N 9.34044510261718 0.211199663652588 7.06079055736441 
N 2.14279837961718 8.56985392065259 7.60460597136441 
N 5.74173668261718 6.48034645365259 7.46864871436441 
N 9.34067498561718 4.39083898665259 7.33269145736441 
N 2.14293733661718 1.11854966165259 17.8611662723644 
N 5.74187563961718 -0.970957805347414 17.7252090153644 
N 9.34081394261718 -3.06046527234741 17.5892517583644 
N 2.14316721961718 5.29818898465259 18.1330671723644 
N 5.74210552261718 3.20868151765259 17.9971099153644 
N 9.34104382561718 1.11917405065259 17.8611526583644 
N 2.14339710261718 9.47782830765259 18.4049680723644 
N 5.74233540561718 7.38832084065259 18.2690108153644 
N 9.34127370861718 5.29881337365259 18.1330535583644 
N 2.14353605961718 2.02652404865259 28.6615283733644 
N 5.74247436261718 -0.0629834183474132 28.5255711163644 
N 9.34141266561718 -2.15249088534741 28.3896138593644 
N 2.14376594261718 6.20616337165259 28.9334292733644 
N 5.74270424561718 4.11665590465259 28.7974720163644 
N 9.34164254861718 2.02714843765259 28.6615147593644 
N 2.14399582561718 10.3858026946526 29.2053301733644 
N 5.74293412861718 8.29629522765259 29.0693729163644 
N 9.34187243161718 6.20678776065259 28.9334156593644 
H 0.437784907209449 3.5659918634464 2.25247485493628 
H 4.03672321020945 1.4764843964464 2.11651759793628 
H 7.63566151320945 -0.613023070553596 1.98056034093628 
H 0.438014790209449 7.7456311864464 2.52437575493628 
H 4.03695309320945 5.6561237194464 2.38841849793628 
H 7.63589139620945 3.5666162524464 2.25246124093628 
H 0.438244673209449 11.9252705094464 2.79627665493628 
H 4.03718297620945 9.8357630424464 2.66031939793628 
H 7.63612127920945 7.7462555754464 2.52436214093628 
H 0.438383630209449 4.4739662504464 13.0528369559363 
H 4.03732193320945 2.3844587834464 12.9168796989363 
H 7.63626023620945 0.294951316446403 12.7809224419363 
H 0.438613513209449 8.6536055734464 13.3247378559363 
H 4.03755181620945 6.5640981064464 13.1887805989363 
H 7.63649011920945 4.4745906394464 13.0528233419363 
H 0.438843396209449 12.8332448964464 13.5966387559363 
H 4.03778169920945 10.7437374294464 13.4606814989363 
H 7.63672000220945 8.6542299624464 13.3247242419363 
H 0.438982353209449 5.3819406374464 23.8531990569363 
H 4.03792065620945 3.2924331704464 23.7172417999363 
H 7.63685895920945 1.2029257034464 23.5812845429363 
H 0.439212236209449 9.5615799604464 24.1250999569363 
H 4.03815053920945 7.4720724934464 23.9891426999363 
H 7.63708884220945 5.3825650264464 23.8531854429363 
H 0.439442119209449 13.7412192834464 24.3970008569363 
H 4.03838042220945 11.6517118164464 24.2610435999363 
H 7.63731872520945 9.5622043494464 24.1250863429363 
H 1.87923027341768 1.0387884011831 2.27872039451599 
H 5.47816857641768 -1.0507190658169 2.14276313751599 
H 9.07710687941767 -3.1402265328169 2.00680588051599 
H 1.87946015641768 5.2184277241831 2.55062129451599 
H 5.47839845941768 3.1289202571831 2.41466403751599 
H 9.07733676241767 1.0394127901831 2.27870678051599 
H 1.87969003941768 9.3980670471831 2.82252219451599 
H 5.47862834241768 7.3085595801831 2.68656493751599 
H 9.07756664541768 5.2190521131831 2.55060768051599 
H 1.87982899641768 1.9467627881831 13.079082495516 
H 5.47876729941768 -0.1427446788169 12.943125238516 
H 9.07770560241767 -2.2322521458169 12.807167981516 
H 1.88005887941768 6.1264021111831 13.350983395516 
H 5.47899718241768 4.0368946441831 13.215026138516 
H 9.07793548541767 1.9473871771831 13.079068881516 
H 1.88028876241768 10.3060414341831 13.622884295516 
H 5.47922706541768 8.2165339671831 13.486927038516 
H 9.07816536841768 6.1270265001831 13.350969781516 
H 1.88042771941768 2.8547371751831 23.879444596516 
H 5.47936602241768 0.765229708183101 23.743487339516 
H 9.07830432541768 -1.3242777588169 23.607530082516 
H 1.88065760241768 7.0343764981831 24.151345496516 
H 5.47959590541768 4.9448690311831 24.015388239516 
H 9.07853420841768 2.8553615641831 23.879430982516 
H 1.88088748541768 11.2140158211831 24.423246396516 
H 5.47982578841768 9.1245083541831 24.287289139516 
H 9.07876409141768 7.0350008871831 24.151331882516 
H 3.16173911262542 1.93015297351958 7.5168524990406 
H 6.76067741562542 -0.159354493480421 7.3808952420406 
H 10.3596157186254 -2.24886196048042 7.2449379850406 
H 3.16196899562542 6.10979229651958 7.7887533990406 
H 6.76090729862542 4.02028482951958 7.6527961420406 
H 10.3598456016254 1.93077736251958 7.5168388850406 
H 3.16219887862542 10.2894316195196 8.0606542990406 
H 6.76113718162542 8.19992415251958 7.9246970420406 
H 10.3600754846254 6.11041668551958 7.7887397850406 
H 3.16233783562542 2.83812736051958 18.3172146000406 
H 6.76127613862542 0.748619893519579 18.1812573430406 
H 10.3602144416254 -1.34088757348042 18.0453000860406 
H 3.16256771862542 7.01776668351958 18.5891155000406 
H 6.76150602162542 4.92825921651958 18.4531582430406 
H 10.3604443246254 2.83875174951958 18.3172009860406 
H 3.16279760162542 11.1974060065196 18.8610164000406 
H 6.76173590462542 9.10789853951958 18.7250591430406 
H 10.3606742076254 7.01839107251958 18.5891018860406 
H 3.16293655862542 3.74610174751958 29.1175767010406 
H 6.76187486162542 1.65659428051958 28.9816194440406 
H 10.3608131646254 -0.432913186480421 28.8456621870406 
H 3.16316644162542 7.92574107051958 29.3894776010406 
H 6.76210474462542 5.83623360351958 29.2535203440406 
H 10.3610430476254 3.74672613651958 29.1175630870406 
H 3.16339632462542 12.1053803935196 29.6613785010406 
H 6.76233462762542 10.0158729265196 29.5254212440406 
H 10.3612729306254 7.92636545951958 29.3894639870406 
H 1.72038736176689 3.58259953016984 7.81502278465379 
H 5.31932566476689 1.49309206316984 7.67906552765379 
H 8.91826396776689 -0.596415403830156 7.54310827065379 
H 1.72061724476689 7.76223885316984 8.08692368465379 
H 5.31955554776689 5.67273138616985 7.95096642765379 
H 8.91849385076689 3.58322391916984 7.81500917065379 
H 1.72084712776689 11.9418781761698 8.35882458465379 
H 5.31978543076689 9.85237070916985 8.22286732765379 
H 8.9187237337669 7.76286324216984 8.0869100706538 
H 1.72098608476689 4.49057391716984 18.6153848856538 
H 5.3199243877669 2.40106645016984 18.4794276286538 
H 8.91886269076689 0.311558983169844 18.3434703716538 
H 1.72121596776689 8.67021324016984 18.8872857856538 
H 5.3201542707669 6.58070577316985 18.7513285286538 
H 8.91909257376689 4.49119830616984 18.6153712716538 
H 1.72144585076689 12.8498525631698 19.1591866856538 
H 5.3203841537669 10.7603450961698 19.0232294286538 
H 8.91932245676689 8.67083762916984 18.8872721716538 
H 1.72158480776689 5.39854830416984 29.4157469866538 
H 5.32052311076689 3.30904083716984 29.2797897296538 
H 8.9194614137669 1.21953337016984 29.1438324726538 
H 1.7218146907669 9.57818762716984 29.6876478866538 
H 5.32075299376689 7.48868016016984 29.5516906296538 
H 8.9196912967669 5.39917269316985 29.4157333726538 
H 1.7220445737669 13.7578269501698 29.9595487866538 
H 5.32098287676689 11.6683194831698 29.8235915296538 
H 8.9199211797669 9.57881201616984 29.6876342726538 
648 
gamma-CuSeCNH2 (3x3x3 supercell)
Cu 0.868226336816516 3.35264156671661 10.5977645296742 
Cu 6.55811745281651 3.35239186271661 10.5968250116742 
Cu 12.2480085688165 3.35214215871661 10.5958854936742 
Cu 0.868888627816516 10.0818173427166 11.2211135346742 
Cu 6.55877974381652 10.0815676387166 11.2201740166742 
Cu 12.2486708598165 10.0813179347166 11.2192344986742 
Cu 0.869550918816516 16.8109931187166 11.8444625396742 
Cu 6.55944203481651 16.8107434147166 11.8435230216742 
Cu 12.2493331508165 16.8104937107166 11.8425835036742 
Cu 0.869224660816516 6.08541136971661 21.5183248506742 
Cu 6.55911577681651 6.08516166571661 21.5173853326742 
Cu 12.2490068928165 6.08491196171661 21.5164458146742 
Cu 0.869886951816516 12.8145871457166 22.1416738556742 
Cu 6.55977806781652 12.8143374417166 22.1407343376742 
Cu 12.2496691838165 12.8140877377166 22.1397948196742 
Cu 0.870549242816516 19.5437629217166 22.7650228606742 
Cu 6.56044035881651 19.5435132177166 22.7640833426742 
Cu 12.2503314748165 19.5432635137166 22.7631438246742 
Cu 0.870222984816515 8.81818117271661 32.4388851716742 
Cu 6.56011410081651 8.8179314687166 32.4379456536742 
Cu 12.2500052168165 8.81768176471661 32.4370061356742 
Cu 0.870885275816516 15.5473569487166 33.0622341766742 
Cu 6.56077639181652 15.5471072447166 33.0612946586742 
Cu 12.2506675078165 15.5468575407166 33.0603551406742 
Cu 0.871547566816516 22.2765327247166 33.6855831816742 
Cu 6.56143868281651 22.2762830207166 33.6846436636742 
Cu 12.2513297988165 22.2760333167166 33.6837041456742 
Cu 3.57175523426247 0.23021536519646 0.0283873071161229 
Cu 9.26164635026247 0.22996566119646 0.0274477891161229 
Cu 14.9515374662625 0.22971595719646 0.0265082711161229 
Cu 3.57241752526247 6.95939114119646 0.651736312116123 
Cu 9.26230864126246 6.95914143719646 0.650796794116123 
Cu 14.9521997572625 6.95889173319646 0.649857276116123 
Cu 3.57307981626247 13.6885669171965 1.27508531711612 
Cu 9.26297093226247 13.6883172131965 1.27414579911612 
Cu 14.9528620482625 13.6880675091965 1.27320628111612 
Cu 3.57275355826247 2.96298516819646 10.9489476281161 
Cu 9.26264467426247 2.96273546419646 10.9480081101161 
Cu 14.9525357902625 2.96248576019646 10.9470685921161 
Cu 3.57341584926247 9.69216094419646 11.5722966331161 
Cu 9.26330696526246 9.69191124019646 11.5713571151161 
Cu 14.9531980812625 9.69166153619646 11.5704175971161 
Cu 3.57407814026247 16.4213367201965 12.1956456381161 
Cu 9.26396925626247 16.4210870161965 12.1947061201161 
Cu 14.9538603722625 16.4208373121965 12.1937666021161 
Cu 3.57375188226247 5.69575497119646 21.8695079491161 
Cu 9.26364299826246 5.69550526719646 21.8685684311161 
Cu 14.9535341142625 5.69525556319646 21.8676289131161 
Cu 3.57441417326247 12.4249307471965 22.4928569541161 
Cu 9.26430528926246 12.4246810431965 22.4919174361161 
Cu 14.9541964052625 12.4244313391965 22.4909779181161 
Cu 3.57507646426247 19.1541065231965 23.1162059591161 
Cu 9.26496758026247 19.1538568191965 23.1152664411161 
Cu 14.9548586962625 19.1536071151965 23.1143269231161 
Cu 2.11844516632363 1.59602274831881 5.48924994434261 
Cu 7.80833628232362 1.59577304431881 5.48831042634261 
Cu 13.4982273983236 1.59552334031881 5.4873709083426 
Cu 2.11910745732362 8.32519852431881 6.1125989493426 
Cu 7.80899857332362 8.3249488203188 6.1116594313426 
Cu 13.4988896893236 8.3246991163188 6.1107199133426 
Cu 2.11976974832363 15.0543743003188 6.7359479543426 
Cu 7.80966086432362 15.0541245963188 6.7350084363426 
Cu 13.4995519803236 15.0538748923188 6.7340689183426 
Cu 2.11944349032363 4.32879255131881 16.4098102653426 
Cu 7.80933460632362 4.32854284731881 16.4088707473426 
Cu 13.4992257223236 4.32829314331881 16.4079312293426 
Cu 2.12010578132363 11.0579683273188 17.0331592703426 
Cu 7.80999689732362 11.0577186233188 17.0322197523426 
Cu 13.4998880133236 11.0574689193188 17.0312802343426 
Cu 2.12076807232363 17.7871441033188 17.6565082753426 
Cu 7.81065918832362 17.7868943993188 17.6555687573426 
Cu 13.5005503043236 17.7866446953188 17.6546292393426 
Cu 2.12044181432363 7.0615623543188 27.3303705863426 
Cu 7.81033293032362 7.0613126503188 27.3294310683426 
Cu 13.5002240463236 7.06106294631881 27.3284915503426 
Cu 2.12110410532363 13.7907381303188 27.9537195913426 
Cu 7.81099522132363 13.7904884263188 27.9527800733426 
Cu 13.5008863373236 13.7902387223188 27.9518405553426 
Cu 2.12176639632363 20.5199139063188 28.5770685963426 
Cu 7.81165751232362 20.5196642023188 28.5761290783426 
Cu 13.5015486283236 20.5194144983188 28.5751895603426 
Cu 4.82339176106062 1.98526225832747 5.13699192542333 
Cu 10.5132828770606 1.98501255432747 5.13605240742333 
Cu 16.2031739930606 1.98476285032747 5.13511288942333 
Cu 4.82405405206062 8.71443803432746 5.76034093042333 
Cu 10.5139451680606 8.71418833032746 5.75940141242333 
Cu 16.2038362840606 8.71393862632746 5.75846189442333 
Cu 4.82471634306062 15.4436138103275 6.38368993542333 
Cu 10.5146074590606 15.4433641063275 6.38275041742333 
Cu 16.2044985750606 15.4431144023275 6.38181089942333 
Cu 4.82439008506062 4.71803206132746 16.0575522464233 
Cu 10.5142812010606 4.71778235732747 16.0566127284233 
Cu 16.2041723170606 4.71753265332747 16.0556732104233 
Cu 4.82505237606063 11.4472078373275 16.6809012514233 
Cu 10.5149434920606 11.4469581333275 16.6799617334233 
Cu 16.2048346080606 11.4467084293275 16.6790222154233 
Cu 4.82571466706063 18.1763836133275 17.3042502564233 
Cu 10.5156057830606 18.1761339093275 17.3033107384233 
Cu 16.2054968990606 18.1758842053275 17.3023712204233 
Cu 4.82538840906063 7.45080186432746 26.9781125674233 
Cu 10.5152795250606 7.45055216032746 26.9771730494233 
Cu 16.2051706410606 7.45030245632747 26.9762335314233 
Cu 4.82605070006062 14.1799776403275 27.6014615724233 
Cu 10.5159418160606 14.1797279363275 27.6005220544233 
Cu 16.2058329320606 14.1794782323275 27.5995825364233 
Cu 4.82671299106062 20.9091534163275 28.2248105774233 
Cu 10.5166041070606 20.9089037123275 28.2238710594233 
Cu 16.2064952230606 20.9086540083275 28.2229315414233 
Se 1.94649549948875 7.98146427931899 10.929977654846 
Se 7.63638661548875 7.98121457531899 10.929038136846 
Se 13.3262777314887 7.98096487131899 10.928098618846 
Se 1.94715779048875 14.710640055319 11.553326659846 
Se 7.63704890648875 14.710390351319 11.552387141846 
Se 13.3269400224887 14.710140647319 11.551447623846 
Se 1.94782008148875 21.439815831319 12.176675664846 
Se 7.63771119748875 21.439566127319 12.175736146846 
Se 13.3276023134887 21.439316423319 12.174796628846 
Se 1.94749382348875 10.714234082319 21.850537975846 
Se 7.63738493948875 10.713984378319 21.849598457846 
Se 13.3272760554887 10.713734674319 21.848658939846 
Se 1.94815611448875 17.443409858319 22.473886980846 
Se 7.63804723048875 17.443160154319 22.472947462846 
Se 13.3279383464887 17.442910450319 22.472007944846 
Se 1.94881840548875 24.172585634319 23.097235985846 
Se 7.63870952148875 24.172335930319 23.096296467846 
Se 13.3286006374887 24.172086226319 23.095356949846 
Se 1.94849214748875 13.447003885319 32.771098296846 
Se 7.63838326348875 13.446754181319 32.770158778846 
Se 13.3282743794887 13.446504477319 32.769219260846 
Se 1.94915443848875 20.176179661319 33.394447301846 
Se 7.63904555448875 20.175929957319 33.393507783846 
Se 13.3289366704887 20.175680253319 33.392568265846 
Se 1.94981672948875 26.905355437319 34.017796306846 
Se 7.63970784548875 26.905105733319 34.016856788846 
Se 13.3295989614887 26.904856029319 34.015917270846 
Se 4.72382816476014 4.2692098507292 9.31359151289736 
Se 10.4137192807601 4.2689601467292 9.31265199489736 
Se 16.1036103967601 4.2687104427292 9.31171247689736 
Se 4.72449045576014 10.9983856267292 9.93694051789736 
Se 10.4143815717601 10.9981359227292 9.93600099989736 
Se 16.1042726877601 10.9978862187292 9.93506148189736 
Se 4.72515274676014 17.7275614027292 10.5602895228974 
Se 10.4150438627601 17.7273116987292 10.5593500048974 
Se 16.1049349787601 17.7270619947292 10.5584104868974 
Se 4.72482648876014 7.0019796537292 20.2341518338974 
Se 10.4147176047601 7.0017299497292 20.2332123158974 
Se 16.1046087207601 7.0014802457292 20.2322727978974 
Se 4.72548877976014 13.7311554297292 20.8575008388974 
Se 10.4153798957601 13.7309057257292 20.8565613208974 
Se 16.1052710117601 13.7306560217292 20.8556218028974 
Se 4.72615107076014 20.4603312057292 21.4808498438974 
Se 10.4160421867601 20.4600815017292 21.4799103258974 
Se 16.1059333027601 20.4598317977292 21.4789708078974 
Se 4.72582481276014 9.7347494567292 31.1547121548974 
Se 10.4157159287601 9.7344997527292 31.1537726368974 
Se 16.1056070447601 9.7342500487292 31.1528331188974 
Se 4.72648710376014 16.4639252327292 31.7780611598974 
Se 10.4163782197601 16.4636755287292 31.7771216418974 
Se 16.1062693357601 16.4634258247292 31.7761821238974 
Se 4.72714939476014 23.1931010087292 32.4014101648974 
Se 10.4170405107601 23.1928513047292 32.4004706468974 
Se 16.1069316267601 23.1926016007292 32.3995311288974 
Se 0.967234751929535 2.90254942758034 3.85437457844547 
Se 6.65712586792953 2.90229972358034 3.85343506044547 
Se 12.3470169839295 2.90205001958034 3.85249554244547 
Se 0.967897042929535 9.63172520358034 4.47772358344547 
Se 6.65778815892953 9.63147549958034 4.47678406544547 
Se 12.3476792749295 9.63122579558034 4.47584454744547 
Se 0.968559333929536 16.3609009795803 5.10107258844547 
Se 6.65845044992953 16.3606512755803 5.10013307044547 
Se 12.3483415659295 16.3604015715803 5.09919355244547 
Se 0.968233075929535 5.63531923058034 14.7749348994455 
Se 6.65812419192953 5.63506952658034 14.7739953814455 
Se 12.3480153079295 5.63481982258034 14.7730558634455 
Se 0.968895366929535 12.3644950065803 15.3982839044455 
Se 6.65878648292954 12.3642453025803 15.3973443864455 
Se 12.3486775989295 12.3639955985803 15.3964048684455 
Se 0.969557657929536 19.0936707825803 16.0216329094455 
Se 6.65944877392953 19.0934210785803 16.0206933914455 
Se 12.3493398899295 19.0931713745803 16.0197538734455 
Se 0.969231399929535 8.36808903358034 25.6954952204455 
Se 6.65912251592954 8.36783932958034 25.6945557024455 
Se 12.3490136319295 8.36758962558034 25.6936161844455 
Se 0.969893690929535 15.0972648095803 26.3188442254455 
Se 6.65978480692954 15.0970151055803 26.3179047074455 
Se 12.3496759229295 15.0967654015803 26.3169651894455 
Se 0.970555981929536 21.8264405855803 26.9421932304455 
Se 6.66044709792953 21.8261908815803 26.9412537124455 
Se 12.3503382139295 21.8259411775803 26.9403141944455 
Se 3.74581769527665 6.61454020243173 5.46920823796323 
Se 9.43570881127665 6.61429049843173 5.46826871996323 
Se 15.1255999272766 6.61404079443173 5.46732920196323 
Se 3.74647998627665 13.3437159784317 6.09255724296323 
Se 9.43637110227664 13.3434662744317 6.09161772496323 
Se 15.1262622182766 13.3432165704317 6.09067820696323 
Se 3.74714227727665 20.0728917544317 6.71590624796323 
Se 9.43703339327665 20.0726420504317 6.71496672996323 
Se 15.1269245092766 20.0723923464317 6.71402721196323 
Se 3.74681601927665 9.34731000543173 16.3897685589632 
Se 9.43670713527665 9.34706030143173 16.3888290409632 
Se 15.1265982512766 9.34681059743173 16.3878895229632 
Se 3.74747831027665 16.0764857814317 17.0131175639632 
Se 9.43736942627664 16.0762360774317 17.0121780459632 
Se 15.1272605422766 16.0759863734317 17.0112385279632 
Se 3.74814060127665 22.8056615574317 17.6364665689632 
Se 9.43803171727665 22.8054118534317 17.6355270509632 
Se 15.1279228332766 22.8051621494317 17.6345875329632 
Se 3.74781434327665 12.0800798084317 27.3103288799632 
Se 9.43770545927665 12.0798301044317 27.3093893619632 
Se 15.1275965752766 12.0795804004317 27.3084498439632 
Se 3.74847663427665 18.8092555844317 27.9336778849632 
Se 9.43836775027665 18.8090058804317 27.9327383669632 
Se 15.1282588662766 18.8087561764317 27.9317988489632 
Se 3.74913892527665 25.5384313604317 28.5570268899632 
Se 9.43903004127665 25.5381816564317 28.5560873719632 
Se 15.1289211572766 25.5379319524317 28.5551478539632 
C 0.999539215145376 1.64371187933901 2.40504848989615 
C 6.68943033114537 1.64346217533901 2.40410897189615 
C 12.3793214471454 1.64321247133901 2.40316945389615 
C 1.00020150614538 8.37288765533901 3.02839749489615 
C 6.69009262214537 8.37263795133901 3.02745797689615 
C 12.3799837381454 8.37238824733901 3.02651845889615 
C 1.00086379714538 15.102063431339 3.65174649989615 
C 6.69075491314537 15.101813727339 3.65080698189615 
C 12.3806460291454 15.101564023339 3.64986746389615 
C 1.00053753914538 4.37648168233901 13.3256088108961 
C 6.69042865514537 4.37623197833901 13.3246692928962 
C 12.3803197711454 4.37598227433901 13.3237297748961 
C 1.00119983014538 11.105657458339 13.9489578158961 
C 6.69109094614537 11.105407754339 13.9480182978961 
C 12.3809820621454 11.105158050339 13.9470787798961 
C 1.00186212114538 17.834833234339 14.5723068208961 
C 6.69175323714537 17.834583530339 14.5713673028961 
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H 6.84758322150234 9.65658048990004 1.55989506276612 
H 12.5374743375023 9.65633078590004 1.55895554476612 
H 1.15835439650234 16.3860059699 2.18418358576612 
H 6.84824551250234 16.3857562659 2.18324406776612 
H 12.5381366285023 16.3855065619 2.18230454976612 
H 1.15802813850234 5.66042422090004 11.8580458967661 
H 6.84791925450234 5.66017451690003 11.8571063787661 
H 12.5378103705023 5.65992481290003 11.8561668607661 
H 1.15869042950234 12.3895999969 12.4813949017661 
H 6.84858154550234 12.3893502929 12.4804553837661 
H 12.5384726615023 12.3891005889 12.4795158657661 
H 1.15935272050234 19.1187757729 13.1047439067661 
H 6.84924383650234 19.1185260689 13.1038043887661 
H 12.5391349525023 19.1182763649 13.1028648707661 
H 1.15902646250234 8.39319402390004 22.7786062177661 
H 6.84891757850234 8.39294431990004 22.7776666997661 
H 12.5388086945023 8.39269461590003 22.7767271817661 
H 1.15968875350234 15.1223697999 23.4019552227661 
H 6.84957986950234 15.1221200959 23.4010157047661 
H 12.5394709855023 15.1218703919 23.4000761867661 
H 1.16035104450234 21.8515455759 24.0253042277661 
H 6.85024216050234 21.8512958719 24.0243647097661 
H 12.5401332765023 21.8510461679 24.0234251917661 
H 4.09836224727776 1.30427725199378 2.32892607564638 
H 9.78825336327776 1.30402754799378 2.32798655764638 
H 15.4781444792778 1.30377784399378 2.32704703964638 
H 4.09902453827776 8.03345302799378 2.95227508064638 
H 9.78891565427775 8.03320332399378 2.95133556264638 
H 15.4788067702778 8.03295361999378 2.95039604464638 
H 4.09968682927776 14.7626288039938 3.57562408564638 
H 9.78957794527776 14.7623790999938 3.57468456764638 
H 15.4794690612778 14.7621293959938 3.57374504964638 
H 4.09936057127776 4.03704705499378 13.2494863966464 
H 9.78925168727776 4.03679735099378 13.2485468786464 
H 15.4791428032778 4.03654764699378 13.2476073606464 
H 4.10002286227776 10.7662228309938 13.8728354016464 
H 9.78991397827775 10.7659731269938 13.8718958836464 
H 15.4798050942778 10.7657234229938 13.8709563656464 
H 4.10068515327776 17.4953986069938 14.4961844066464 
H 9.79057626927776 17.4951489029938 14.4952448886464 
H 15.4804673852778 17.4948991989938 14.4943053706464 
H 4.10035889527776 6.76981685799378 24.1700467176464 
H 9.79025001127776 6.76956715399378 24.1691071996464 
H 15.4801411272778 6.76931744999378 24.1681676816464 
H 4.10102118627776 13.4989926339938 24.7933957226464 
H 9.79091230227776 13.4987429299938 24.7924562046464 
H 15.4808034182778 13.4984932259938 24.7915166866464 
H 4.10168347727776 20.2281684099938 25.4167447276464 
H 9.79157459327776 20.2279187059938 25.4158052096464 
H 15.4814657092778 20.2276690019938 25.4148656916464 
H 1.59200827317857 2.6705248465384 7.78956892614848 
H 7.28189938917857 2.6702751425384 7.78862940814848 
H 12.9717905051786 2.6700254385384 7.78768989014848 
H 1.59267056417857 9.3997006225384 8.41291793114848 
H 7.28256168017857 9.3994509185384 8.41197841314848 
H 12.9724527961786 9.3992012145384 8.41103889514848 
H 1.59333285517858 16.1288763985384 9.03626693614848 
H 7.28322397117857 16.1286266945384 9.03532741814848 
H 12.9731150871786 16.1283769905384 9.03438790014848 
H 1.59300659717857 5.4032946495384 18.7101292471485 
H 7.28289771317857 5.4030449455384 18.7091897291485 
H 12.9727888291786 5.4027952415384 18.7082502111485 
H 1.59366888817857 12.1324704255384 19.3334782521485 
H 7.28356000417858 12.1322207215384 19.3325387341485 
H 12.9734511201786 12.1319710175384 19.3315992161485 
H 1.59433117917858 18.8616462015384 19.9568272571485 
H 7.28422229517857 18.8613964975384 19.9558877391485 
H 12.9741134111786 18.8611467935384 19.9549482211485 
H 1.59400492117857 8.1360644525384 29.6306895681485 
H 7.28389603717857 8.1358147485384 29.6297500501485 
H 12.9737871531786 8.1355650445384 29.6288105321485 
H 1.59466721217857 14.8652402285384 30.2540385731485 
H 7.28455832817857 14.8649905245384 30.2530990551485 
H 12.9744494441786 14.8647408205384 30.2521595371485 
H 1.59532950317858 21.5944160045384 30.8773875781485 
H 7.28522061917857 21.5941663005384 30.8764480601485 
H 12.9751117351786 21.5939165965384 30.8755085421485 
H 4.53331472911987 4.29354975248967 6.39690829493145 
H 10.2232058451199 4.29330004848967 6.39596877693145 
H 15.9130969611199 4.29305034448967 6.39502925893145 
H 4.53397702011987 11.0227255284897 7.02025729993145 
H 10.2238681361199 11.0224758244897 7.01931778193145 
H 15.9137592521199 11.0222261204897 7.01837826393145 
H 4.53463931111987 17.7519013044897 7.64360630493145 
H 10.2245304271199 17.7516516004897 7.64266678693145 
H 15.9144215431199 17.7514018964897 7.64172726893145 
H 4.53431305311986 7.02631955548967 17.3174686159314 
H 10.2242041691199 7.02606985148967 17.3165290979315 
H 15.9140952851199 7.02582014748967 17.3155895799315 
H 4.53497534411986 13.7554953314897 17.9408176209315 
H 10.2248664601199 13.7552456274897 17.9398781029315 
H 15.9147575761199 13.7549959234897 17.9389385849314 
H 4.53563763511986 20.4846711074897 18.5641666259315 
H 10.2255287511199 20.4844214034897 18.5632271079314 
H 15.9154198671199 20.4841716994897 18.5622875899315 
H 4.53531137711987 9.75908935848967 28.2380289369315 
H 10.2252024931199 9.75883965448967 28.2370894189315 
H 15.9150936091199 9.75858995048967 28.2361499009315 
H 4.53597366811986 16.4882651344897 28.8613779419315 
H 10.2258647841199 16.4880154304897 28.8604384239315 
H 15.9157559001199 16.4877657264897 28.8594989059314 
H 4.53663595911986 23.2174409104897 29.4847269469315 
H 10.2265270751199 23.2171912064897 29.4837874289314 
H 15.9164181911199 23.2169415024897 29.4828479109314 
648 
delta-CuSeCNH2 (3x3x3 supercell)
Cu 7.99640225735741 0 12.0865221917268 
Cu 17.3460631193574 0 14.3188003737267 
Cu 26.6957239813574 0 16.5510785557267 
Cu 7.99640225735741 4.206082923 12.0865221917268 
Cu 17.3460631193574 4.206082923 14.3188003737267 
Cu 26.6957239813574 4.206082923 16.5510785557267 
Cu 7.99640225735741 8.412165846 12.0865221917268 
Cu 17.3460631193574 8.412165846 14.3188003737267 
Cu 26.6957239813574 8.412165846 16.5510785557267 
Cu 11.4106791373574 0 23.2141205527267 
Cu 20.7603399993574 0 25.4463987347268 
Cu 30.1100008613574 0 27.6786769167267 
Cu 11.4106791373574 4.206082923 23.2141205527267 
Cu 20.7603399993574 4.206082923 25.4463987347268 
Cu 30.1100008613574 4.206082923 27.6786769167267 
Cu 11.4106791373574 8.412165846 23.2141205527267 
Cu 20.7603399993574 8.412165846 25.4463987347268 
Cu 30.1100008613574 8.412165846 27.6786769167267 
Cu 14.8249560173574 0 34.3417189137268 
Cu 24.1746168793574 0 36.5739970957268 
Cu 33.5242777413574 0 38.8062752777267 
Cu 14.8249560173574 4.206082923 34.3417189137268 
Cu 24.1746168793574 4.206082923 36.5739970957268 
Cu 33.5242777413574 4.206082923 38.8062752777267 
Cu 14.8249560173574 8.412165846 34.3417189137268 
Cu 24.1746168793574 8.412165846 36.5739970957268 
Cu 33.5242777413574 8.412165846 38.8062752777267 
Cu 6.28946187029761 2.10304141943917 6.52255598458546 
Cu 15.6391227322976 2.10304141943917 8.75483416658546 
Cu 24.9887835942976 2.10304141943917 10.9871123485855 
Cu 6.28946187029761 6.30912434243917 6.52255598458546 
Cu 15.6391227322976 6.30912434243917 8.75483416658546 
Cu 24.9887835942976 6.30912434243917 10.9871123485855 
Cu 6.28946187029761 10.5152072654392 6.52255598458546 
Cu 15.6391227322976 10.5152072654392 8.75483416658546 
Cu 24.9887835942976 10.5152072654392 10.9871123485855 
Cu 9.70373875029761 2.10304141943917 17.6501543455855 
Cu 19.0533996122976 2.10304141943917 19.8824325275855 
Cu 28.4030604742976 2.10304141943917 22.1147107095855 
Cu 9.70373875029761 6.30912434243917 17.6501543455855 
Cu 19.0533996122976 6.30912434243917 19.8824325275855 
Cu 28.4030604742976 6.30912434243917 22.1147107095855 
Cu 9.70373875029761 10.5152072654392 17.6501543455855 
Cu 19.0533996122976 10.5152072654392 19.8824325275855 
Cu 28.4030604742976 10.5152072654392 22.1147107095855 
Cu 13.1180156302976 2.10304141943917 28.7777527065855 
Cu 22.4676764922976 2.10304141943917 31.0100308885855 
Cu 31.8173373542976 2.10304141943917 33.2423090705855 
Cu 13.1180156302976 6.30912434243917 28.7777527065855 
Cu 22.4676764922976 6.30912434243917 31.0100308885855 
Cu 31.8173373542976 6.30912434243917 33.2423090705855 
Cu 13.1180156302976 10.5152072654392 28.7777527065855 
Cu 22.4676764922976 10.5152072654392 31.0100308885855 
Cu 31.8173373542976 10.5152072654392 33.2423090705855 
Cu 12.6639726333991 2.1030414615 13.1941690640305 
Cu 22.0136334953991 2.1030414615 15.4264472460305 
Cu 31.3632943573991 2.1030414615 17.6587254280305 
Cu 12.6639726333991 6.3091243845 13.1941690640305 
Cu 22.0136334953991 6.3091243845 15.4264472460305 
Cu 31.3632943573991 6.3091243845 17.6587254280305 
Cu 12.6639726333991 10.5152073075 13.1941690640305 
Cu 22.0136334953991 10.5152073075 15.4264472460305 
Cu 31.3632943573991 10.5152073075 17.6587254280305 
Cu 16.0782495133991 2.1030414615 24.3217674250305 
Cu 25.4279103753991 2.1030414615 26.5540456070305 
Cu 34.7775712373991 2.1030414615 28.7863237890305 
Cu 16.0782495133991 6.3091243845 24.3217674250305 
Cu 25.4279103753991 6.3091243845 26.5540456070305 
Cu 34.7775712373991 6.3091243845 28.7863237890305 
Cu 16.0782495133991 10.5152073075 24.3217674250305 
Cu 25.4279103753991 10.5152073075 26.5540456070305 
Cu 34.7775712373991 10.5152073075 28.7863237890305 
Cu 19.4925263933991 2.1030414615 35.4493657860305 
Cu 28.8421872553991 2.1030414615 37.6816439680305 
Cu 38.1918481173991 2.1030414615 39.9139221500305 
Cu 19.4925263933991 6.3091243845 35.4493657860305 
Cu 28.8421872553991 6.3091243845 37.6816439680305 
Cu 38.1918481173991 6.3091243845 39.9139221500305 
Cu 19.4925263933991 10.5152073075 35.4493657860305 
Cu 28.8421872553991 10.5152073075 37.6816439680305 
Cu 38.1918481173991 10.5152073075 39.9139221500305 
Cu 10.9559203481963 0 7.6305205634769 
Cu 20.3055812101963 0 9.8627987454769 
Cu 29.6552420721963 0 12.0950769274769 
Cu 10.9559203481963 4.206082923 7.6305205634769 
Cu 20.3055812101963 4.206082923 9.8627987454769 
Cu 29.6552420721963 4.206082923 12.0950769274769 
Cu 10.9559203481963 8.412165846 7.6305205634769 
Cu 20.3055812101963 8.412165846 9.8627987454769 
Cu 29.6552420721963 8.412165846 12.0950769274769 
Cu 14.3701972281963 0 18.7581189244769 
Cu 23.7198580901963 0 20.9903971064769 
Cu 33.0695189521963 0 23.2226752884769 
Cu 14.3701972281963 4.206082923 18.7581189244769 
Cu 23.7198580901963 4.206082923 20.9903971064769 
Cu 33.0695189521963 4.206082923 23.2226752884769 
Cu 14.3701972281963 8.412165846 18.7581189244769 
Cu 23.7198580901963 8.412165846 20.9903971064769 
Cu 33.0695189521963 8.412165846 23.2226752884769 
Cu 17.7844741081963 0 29.8857172854769 
Cu 27.1341349701963 0 32.1179954674769 
Cu 36.4837958321963 0 34.3502736494769 
Cu 17.7844741081963 4.206082923 29.8857172854769 
Cu 27.1341349701963 4.206082923 32.1179954674769 
Cu 36.4837958321963 4.206082923 34.3502736494769 
Cu 17.7844741081963 8.412165846 29.8857172854769 
Cu 27.1341349701963 8.412165846 32.1179954674769 
Cu 36.4837958321963 8.412165846 34.3502736494769 
Se 7.92184272527004 2.10304141943917 11.0164322277628 
Se 17.27150358727 2.10304141943917 13.2487104097628 
Se 26.62116444927 2.10304141943917 15.4809885917628 
Se 7.92184272527004 6.30912434243917 11.0164322277628 
Se 17.27150358727 6.30912434243917 13.2487104097628 
Se 26.62116444927 6.30912434243917 15.4809885917628 
Se 7.92184272527004 10.5152072654392 11.0164322277628 
Se 17.27150358727 10.5152072654392 13.2487104097628 
Se 26.62116444927 10.5152072654392 15.4809885917628 
Se 11.33611960527 2.10304141943917 22.1440305887628 
Se 20.68578046727 2.10304141943917 24.3763087707628 
Se 30.03544132927 2.10304141943917 26.6085869527628 
Se 11.33611960527 6.30912434243917 22.1440305887628 
Se 20.68578046727 6.30912434243917 24.3763087707628 
Se 30.03544132927 6.30912434243917 26.6085869527628 
Se 11.33611960527 10.5152072654392 22.1440305887628 
Se 20.68578046727 10.5152072654392 24.3763087707628 
Se 30.03544132927 10.5152072654392 26.6085869527628 
Se 14.75039648527 2.10304141943917 33.2716289497628 
Se 24.10005734727 2.10304141943917 35.5039071317628 
Se 33.44971820927 2.10304141943917 37.7361853137628 
Se 14.75039648527 6.30912434243917 33.2716289497628 
Se 24.10005734727 6.30912434243917 35.5039071317628 
Se 33.44971820927 6.30912434243917 37.7361853137628 
Se 14.75039648527 10.5152072654392 33.2716289497628 
Se 24.10005734727 10.5152072654392 35.5039071317628 
Se 33.44971820927 10.5152072654392 37.7361853137628 
Se 6.21465421120049 0 5.45261147033845 
Se 15.5643150732005 0 7.68488965233845 
Se 24.9139759352005 0 9.91716783433845 
Se 6.21465421120049 4.206082923 5.45261147033845 
Se 15.5643150732005 4.206082923 7.68488965233845 
Se 24.9139759352005 4.206082923 9.91716783433845 
Se 6.21465421120049 8.412165846 5.45261147033845 
Se 15.5643150732005 8.412165846 7.68488965233845 
Se 24.9139759352005 8.412165846 9.91716783433845 
Se 9.62893109120049 0 16.5802098313385 
Se 18.9785919532005 0 18.8124880133385 
Se 28.3282528152005 0 21.0447661953385 
Se 9.62893109120049 4.206082923 16.5802098313385 
Se 18.9785919532005 4.206082923 18.8124880133385 
Se 28.3282528152005 4.206082923 21.0447661953385 
Se 9.62893109120049 8.412165846 16.5802098313385 
Se 18.9785919532005 8.412165846 18.8124880133385 
Se 28.3282528152005 8.412165846 21.0447661953385 
Se 13.0432079712005 0 27.7078081923385 
Se 22.3928688332005 0 29.9400863743385 
Se 31.7425296952005 0 32.1723645563385 
Se 13.0432079712005 4.206082923 27.7078081923385 
Se 22.3928688332005 4.206082923 29.9400863743385 
Se 31.7425296952005 4.206082923 32.1723645563385 
Se 13.0432079712005 8.412165846 27.7078081923385 
Se 22.3928688332005 8.412165846 29.9400863743385 
Se 31.7425296952005 8.412165846 32.1723645563385 
Se 3.2443382922835 0 9.89163535304232 
Se 12.5939991542835 0 12.1239135350423 
Se 21.9436600162835 0 14.3561917170423 
Se 3.2443382922835 4.206082923 9.89163535304232 
Se 12.5939991542835 4.206082923 12.1239135350423 
Se 21.9436600162835 4.206082923 14.3561917170423 
Se 3.2443382922835 8.412165846 9.89163535304232 
Se 12.5939991542835 8.412165846 12.1239135350423 
Se 21.9436600162835 8.412165846 14.3561917170423 
Se 6.65861517228349 0 21.0192337140423 
Se 16.0082760342835 0 23.2515118960423 
Se 25.3579368962835 0 25.4837900780423 
Se 6.65861517228349 4.206082923 21.0192337140423 
Se 16.0082760342835 4.206082923 23.2515118960423 
Se 25.3579368962835 4.206082923 25.4837900780423 
Se 6.65861517228349 8.412165846 21.0192337140423 
Se 16.0082760342835 8.412165846 23.2515118960423 
Se 25.3579368962835 8.412165846 25.4837900780423 
Se 10.0728920522835 0 32.1468320750423 
Se 19.4225529142835 0 34.3791102570423 
Se 28.7722137762835 0 36.6113884390423 
Se 10.0728920522835 4.206082923 32.1468320750423 
Se 19.4225529142835 4.206082923 34.3791102570423 
Se 28.7722137762835 4.206082923 36.6113884390423 
Se 10.0728920522835 8.412165846 32.1468320750423 
Se 19.4225529142835 8.412165846 34.3791102570423 
Se 28.7722137762835 8.412165846 36.6113884390423 
Se 1.53659522090202 2.1030414615 4.32809668981152 
Se 10.886256082902 2.1030414615 6.56037487181152 
Se 20.235916944902 2.1030414615 8.79265305381152 
Se 1.53659522090202 6.3091243845 4.32809668981152 
Se 10.886256082902 6.3091243845 6.56037487181152 
Se 20.235916944902 6.3091243845 8.79265305381152 
Se 1.53659522090202 10.5152073075 4.32809668981152 
Se 10.886256082902 10.5152073075 6.56037487181152 
Se 20.235916944902 10.5152073075 8.79265305381152 
Se 4.95087210090202 2.1030414615 15.4556950508115 
Se 14.300532962902 2.1030414615 17.6879732328115 
Se 23.650193824902 2.1030414615 19.9202514148115 
Se 4.95087210090202 6.3091243845 15.4556950508115 
Se 14.300532962902 6.3091243845 17.6879732328115 
Se 23.650193824902 6.3091243845 19.9202514148115 
Se 4.95087210090202 10.5152073075 15.4556950508115 
Se 14.300532962902 10.5152073075 17.6879732328115 
Se 23.650193824902 10.5152073075 19.9202514148115 
Se 8.36514898090202 2.1030414615 26.5832934118115 
Se 17.714809842902 2.1030414615 28.8155715938115 
Se 27.064470704902 2.1030414615 31.0478497758115 
Se 8.36514898090202 6.3091243845 26.5832934118115 
Se 17.714809842902 6.3091243845 28.8155715938115 
Se 27.064470704902 6.3091243845 31.0478497758115 
Se 8.36514898090202 10.5152073075 26.5832934118115 
Se 17.714809842902 10.5152073075 28.8155715938115 
Se 27.064470704902 10.5152073075 31.0478497758115 
C 5.09896341673731 0 3.872845084299 
C 14.4486242787373 0 6.105123266299 
C 23.7982851407373 0 8.337401448299 
C 5.09896341673731 4.206082923 3.872845084299 
C 14.4486242787373 4.206082923 6.105123266299 
C 23.7982851407373 4.206082923 8.337401448299 
C 5.09896341673731 8.412165846 3.872845084299 
C 14.4486242787373 8.412165846 6.105123266299 
C 23.7982851407373 8.412165846 8.337401448299 
C 8.51324029673731 0 15.000443445299 
C 17.8629011587373 0 17.232721627299 
C 27.2125620207373 0 19.464999809299 
C 8.51324029673731 4.206082923 15.000443445299 
C 17.8629011587373 4.206082923 17.232721627299 
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