# Supplementary structure file for the manuscript
#
# 'A chemical link between Ge-Sb-Te and In-Sb-Te
# phase-change materials' by V.L. Deringer, W. Zhang, 
# P. Rausch, R. Mazzarello, R. Dronskowski, and M. Wuttig
#
# This structural model was used for the pCOHP analysis as
# shown in Figure 4b (IST model structure derived from the
# rocksalt type)

data_wxDragon

_audit_creation_method     'generated by wxDragon 2.0.3   '

_cell_length_a     18.6852469974
_cell_length_b     18.6852469974
_cell_length_c     18.6852469974
_cell_angle_alpha     90.0000000000
_cell_angle_beta     90.0000000000
_cell_angle_gamma     90.0000000000

_symmetry_space_group_name_H-M  'P1'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
In   In1         0.0002837537     0.8295351916     0.8372048905
In   In2         0.4960606722     0.6665415611     0.8382788979
In   In3         0.6663216852     0.8329667479     0.8341595016
In   In4         0.6662102175     0.5002132731     0.8376340495
In   In5         0.4995280783     0.3332035640     0.8374783209
In   In6         0.0003619211     0.5035344906     0.8371371755
In   In7         0.0004096255     0.1666038781     0.8303001501
In   In8         0.3334381407     0.1629475004     0.8374618213
In   In9         0.8371828133     0.6663239590     0.8299898785
In   In10         0.3332795328     0.5034368484     0.8336764100
In   In11         0.1668090535     0.6664347567     0.8339780721
In   In12         0.8336957264     0.3333296161     0.8341470417
In   In13         0.3332526883     0.8331185149     0.8345468644
In   In14         0.8337316317     0.0004938350     0.8342707817
In   In15         0.4961611904     0.0002561713     0.8375158633
In   In16         0.6659332945     0.1667287073     0.8337085391
In   In17         0.1702329678     0.0005622218     0.8372472447
In   In18         0.1669021042     0.3332037623     0.8382064297
In   In19         0.1630418157     0.1668437531     0.6627253416
In   In20         0.6662968818     0.0039473156     0.6668427844
In   In21         0.6663186895     0.3299048105     0.6632352623
In   In22         0.6697949816     0.6660996845     0.6667455033
In   In23         0.1698099174     0.5000278481     0.6635194021
In   In24         0.3330076136     0.6633071837     0.6696965145
In   In25         0.1665154262     0.8332508955     0.6668998658
In   In26         0.5039832225     0.1667352811     0.6629191011
In   In27         0.3332529666     0.3368472586     0.6664595197
In   In28         0.3332798514     0.0004736602     0.6698526976
In   In29         0.4964367890     0.5002072311     0.6670266821
In   In30         0.4999990456     0.8332600254     0.6666596346
In   In31         0.0003580877     0.0036817732     0.6663730020
In   In32         0.8340726061     0.5035203506     0.6666996313
In   In33         0.8338377510     0.8297248926     0.6666707927
In   In34         0.0002973153     0.3298340888     0.6661644003
In   In35         0.8333495084     0.1663761412     0.6663661197
In   In36         0.9976793487     0.6662407413     0.6664118485
In   In37         0.8300114228     0.3334834384     0.5000351896
In   In38         0.0000000000     0.8297504457     0.4995649695
In   In39         0.8337037209     0.0005104545     0.5000325946
In   In40         0.0032726157     0.1672810292     0.4999154750
In   In41         0.1631802623     0.6620346988     0.4997900650
In   In42         0.1672238581     0.3335893192     0.4961815625
In   In43         0.4992871042     0.6661088575     0.4957883054
In   In44         0.8367028009     0.6663936246     0.5000106508
In   In45         0.1665878802     0.0048051615     0.4998784811
In   In46         0.5028675867     0.3300327257     0.4998805105
In   In47         0.4995405917     0.0038901754     0.4997705342
In   In48         0.3301209904     0.4998817894     0.5001424641
In   In49         0.0033495501     0.5030414550     0.4994722335
In   In50         0.3331946972     0.8327126192     0.4964320603
In   In51         0.6631271196     0.1695090235     0.5031356216
In   In52         0.3333020613     0.1667197508     0.4995234176
In   In53         0.6664111473     0.4969301559     0.4993790536
In   In54         0.6664393704     0.8327310442     0.4998366600
In   In55         0.6664206726     0.0009274519     0.3291002344
In   In56         0.6659793686     0.3329794204     0.3365051660
In   In57         0.6666752425     0.6663552112     0.3327399462
In   In58         0.3368098086     0.6663918830     0.3330152063
In   In59         0.3299694711     0.3376128524     0.3331393684
In   In60         0.1635279211     0.1695501426     0.3328347933
In   In61         0.3331433689     0.9965494217     0.3326249090
In   In62         0.1702201145     0.4966941091     0.3363823032
In   In63         0.9972977873     0.6662497115     0.3330819356
In   In64         0.0038372817     0.3295690308     0.3328448716
In   In65         0.1699755100     0.8330749950     0.3329909177
In   In66         0.0003293620     0.0040577874     0.3293025728
In   In67         0.4997410528     0.1666242255     0.3327093481
In   In68         0.8339973170     0.8297264037     0.3329923116
In   In69         0.8339296664     0.5034697583     0.3329153114
In   In70         0.4964737834     0.5037534520     0.3294033441
In   In71         0.8370085493     0.1660492409     0.3296201912
In   In72         0.4968607955     0.8296828530     0.3327877012
In   In73         0.1632485153     0.6663478489     0.1661787369
In   In74         0.1667018610     0.3295805269     0.1669434762
In   In75         0.5037278112     0.0045149541     0.1632949727
In   In76         0.6662882141     0.8370493339     0.1662069311
In   In77         0.4995185182     0.3333136913     0.1635977247
In   In78         0.6629055958     0.4996766477     0.1632203501
In   In79         0.6662886116     0.1643853609     0.1631529436
In   In80         0.4997755019     0.6629864005     0.1660485786
In   In81         0.3333942044     0.8333774402     0.1696963992
In   In82         0.3364084238     0.4998683314     0.1661605443
In   In83         0.3333174216     0.1670131106     0.1631750610
In   In84         0.0001689899     0.8334922309     0.1633761791
In   In85         0.8335613901     0.0031867241     0.1661984051
In   In86         0.0004549179     0.5039785517     0.1635144289
In   In87         0.8336703565     0.3294491069     0.1661986661
In   In88         0.1624546880     0.0038501369     0.1630862404
In   In89         0.8363750207     0.6666168269     0.1702070831
In   In90         0.0000000000     0.1634200937     0.1698191921
In   In91         0.6622779381     0.0046658049     0.0033967526
In   In92         0.6623357680     0.3331856932     0.0005792341
In   In93         0.6633387813     0.6622027838     0.0006068798
In   In94         0.3363050461     0.6620719178     0.9973043017
In   In95         0.3336101534     0.3330360580     0.0007800883
In   In96         0.3335918940     0.0041513533     0.9978195052
In   In97         0.0001493156     0.6664462096     0.0002773895
In   In98         0.0042103351     0.3369546528     0.0006143989
In   In99         0.8373791129     0.8329413031     0.0003006267
In   In100         0.8336133137     0.5004161312     0.0000000000
In   In101         0.8292767232     0.1662556848     0.0033700634
In   In102         0.4995409934     0.8332727560     0.0003075129
In   In103         0.4998227457     0.4994172199     0.0026243818
In   In104         0.4998856273     0.1672353503     0.0027094169
In   In105         0.1634125857     0.8373354306     0.0002283372
In   In106         0.0039428599     0.9969068256     0.0034302316
In   In107         0.1703867239     0.1663693882     0.0036952769
In   In108         0.1670077615     0.4967269531     0.0000000000
Te   Te109         0.6648699888     0.8342910907     0.3340850516
Te   Te110         0.4999900908    -0.0008098039     0.6677464565
Te   Te111         0.8354323789     0.4995604785     0.5003074452
Te   Te112        -0.0009555352     0.3350919002     0.1667522616
Te   Te113         0.9959728125     0.3363399374     0.5004975017
Te   Te114         0.0016257241     0.4960172008     0.6686631758
Te   Te115         0.8329482645     0.4991461433     0.8321904297
Te   Te116         0.8328823322     0.9964860338     0.3354519659
Te   Te117         0.6659663568     0.4995049486     0.3316191504
Te   Te118         0.6678641857     0.3325494803     0.1709732095
Te   Te119         0.8334602222    -0.0010807695    -0.0011964492
Te   Te120         0.8324942408     0.8341229999     0.8331232780
Te   Te121         0.8339376032     0.1670415457     0.8355426131
Te   Te122         0.8298783624     0.6674576494    -0.0006322888
Te   Te123         0.8321946008     0.8341643502     0.1670496754
Te   Te124         0.6676586721     0.3343755281     0.8297484990
Te   Te125         0.5002577600     0.8328322646     0.1670174675
Te   Te126         0.6710640706     0.8321486764    -0.0003415082
Te   Te127         0.6668916029     0.0006753704     0.4971859935
Te   Te128         0.3331045744     0.3337592838     0.1683652139
Te   Te129         0.5003095560     0.9969464797     0.3330344376
Te   Te130         0.5009922989     0.8332721016     0.8313779238
Te   Te131         0.3330791431     0.3322165139     0.8312449015
Te   Te132         0.0015724488    -0.0015525890     0.8337768275
Te   Te133        -0.0016985649     0.1665342063     0.9977711433
Te   Te134         0.6651213817    -0.0013069169     0.8345583249
Te   Te135         0.1673987849     0.8344774918     0.1671432823
Te   Te136         0.0024886651     0.8365799213     0.3328545802
Te   Te137        -0.0006125152     0.3351822149     0.8324087468
Te   Te138         0.8323407831     0.1660469640     0.4980954489
Te   Te139         0.6664455661     0.6669448183     0.8327516893
Te   Te140         0.5012919970     0.5003471412     0.8333015022
Te   Te141         0.1662615889     0.8339223415     0.5010027535
Te   Te142         0.3313188939     0.6674602905     0.5029821225
Te   Te143         0.1663628002     0.8336399923     0.8319878499
Te   Te144         0.3305323730     0.8326671656     0.0031524476
Te   Te145         0.3367218719     0.3326543855     0.5002992199
Te   Te146         0.8335214140     0.3369256984     0.6674368814
Te   Te147         0.1648390507     0.6681225770     0.6663852138
Te   Te148         0.0004534005     0.8372491570     0.6685805208
Te   Te149         0.8324329798     0.8349312695     0.5002207796
Te   Te150         0.0007211594     0.4969211129     0.3313688571
Te   Te151         0.6668588373     0.6640455043     0.5006657368
Te   Te152         0.4999555088     0.3335503860     0.6698360899
Te   Te153         0.1667618100     0.0002107718     0.3329076973
Te   Te154         0.6662661898     0.8362163771     0.6665360402
Te   Te155         0.1661855838     0.1666414705     0.8310665943
Te   Te156         0.4980888312     0.3356006485     0.3332191643
Te   Te157         0.1667294775     0.6654271800     0.3332251571
Te   Te158         0.1666259996    -0.0010926754     0.6682174654
Te   Te159         0.3298510141     0.6674084212     0.1646419750
Te   Te160         0.6693649127     0.6702639122     0.1662878657
Te   Te161         0.6701224049     0.1665661829     0.3349905208
Te   Te162         0.8306456210     0.4972052286     0.1674053303
Te   Te163         0.3322638877     0.1650229899     0.3318180900
Te   Te164         0.5030055413     0.6675153874     0.6654194300
Te   Te165         0.1664854404     0.3331227120     0.6679492342
Te   Te166         0.3331154158    -0.0011010816     0.5034635230
Te   Te167         0.3336903580     0.1687801308     0.6692540531
Te   Te168         0.1679378147     0.4998312248     0.1687500725
Te   Te169         0.8346923575     0.3330614542    -0.0007301210
Te   Te170         0.6641635015     0.4986919201     0.6690033325
Te   Te171         0.4992535006     0.4986929928     0.4992294628
Te   Te172         0.3334808761     0.8315891484     0.6627206070
Te   Te173         0.1688500475     0.6681595757     0.0003012278
Te   Te174         0.5004941429     0.8362554065     0.5011255458
Te   Te175         0.4998838423     0.1665174006     0.8294743237
Te   Te176         0.1657872982     0.4995715462     0.8295177735
Te   Te177         0.8332531486     0.9969889623     0.6666131545
Te   Te178         0.8353765205     0.3362585923     0.3335501331
Te   Te179         0.3337230491    -0.0010727541     0.1663454851
Te   Te180        -0.0003574868     0.9964134358     0.4980935205
Sb   Sb181         0.1679170822     0.3307969528     0.0021060223
Sb   Sb182         0.4980310916     0.9967255729    -0.0003446842
Sb   Sb183         0.1665114569     0.3339623065     0.3309631846
Sb   Sb184         0.8333416334     0.1673415968     0.1666726406
Sb   Sb185         0.3335935179     0.5031780276     0.3346989187
Sb   Sb186         0.1662940187     0.1660664252     0.1694319675
Sb   Sb187         0.3333192829     0.9962599371     0.8310218104
Sb   Sb188        -0.0007705810     0.8305676327    -0.0007486699
Sb   Sb189         0.5003518649     0.1695184224     0.1707755592
Sb   Sb190         0.3334667905     0.8312170449     0.3337750492
Sb   Sb191         0.6701465918     0.1663115302     0.6704753197
Sb   Sb192         0.3361868440     0.1687303544    -0.0008658654
Sb   Sb193         0.6701407186    -0.0012627896     0.1673371451
Sb   Sb194         0.1706339851     0.1691628919     0.4984873173
Sb   Sb195         0.4984489881     0.3336446773    -0.0013458518
Sb   Sb196         0.5007757162     0.4976665779     0.1670239358
Sb   Sb197        -0.0017617087     0.5023042655    -0.0001774738
Sb   Sb198         0.9965255708     0.1667461565     0.6642071097
Sb   Sb199         0.0002099825     0.6694362111     0.1678644905
Sb   Sb200         0.1655358895     0.4973304540     0.5012050127
Sb   Sb201        -0.0013813081     0.1666102298     0.3379264293
Sb   Sb202         0.8325308940     0.6667206845     0.6642225958
Sb   Sb203         0.3320760758     0.4978830227    -0.0009542963
Sb   Sb204         0.3336668382     0.4998512228     0.6661354851
Sb   Sb205         0.0029261380     0.6663287855     0.8309075263
Sb   Sb206         0.1688322996     0.0012214665    -0.0007238003
Sb   Sb207         0.5045807788     0.6674158678     0.3312890424
Sb   Sb208         0.6653429930     0.1693691466     0.9954332783
Sb   Sb209         0.4964015604     0.1660554516     0.4974973288
Sb   Sb210         0.6669101381     0.3343152174     0.4999459275
Sb   Sb211         0.0002813681     0.6671038524     0.5003185670
Sb   Sb212         0.9964284911     0.9964637531     0.1674141429
Sb   Sb213         0.3304889010     0.6707520712     0.8323923650
Sb   Sb214         0.5008044335     0.6694046097     0.0025850905
Sb   Sb215         0.8289567736     0.6667914758     0.3361952435
Sb   Sb216         0.6703276208     0.4976697090    -0.0001815964
#end of data_wxDragon
