forked from WMD-group/hybrid-perovskites
/
mapi_orto_1e3_700ev_454.vasp
56 lines (56 loc) · 3.18 KB
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mapi_orto_1e3_700ev_454.vasp
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Mapiorto
1.0000000000000000
8.3541612106924656 0.0000000000000000 0.0000002548776502
0.0000000000000000 12.6614096271282008 0.0000000000000000
0.0000002764138194 0.0000000000000000 9.0433377320270498
N C H Pb I
4 4 24 4 12
Direct
0.0327845759434027 0.2500000000000000 0.9372526583210572
0.9672154270565372 0.7500000000000000 0.0627473416789073
0.4672154310084906 0.7500000000000000 0.4372526586991441
0.5327845689915236 0.2500000000000000 0.5627473413008914
0.9588600776056566 0.2500000000000000 0.0860450265398995
0.0411399183942933 0.7500000000000000 0.9139549734601289
0.5411399732438227 0.7500000000000000 0.5860450978428631
0.4588600267562413 0.2500000000000000 0.4139549021571227
0.9953620060777979 0.3167175340052850 0.1452669436152405
0.0046380119222320 0.6832824659947150 0.8547330783847258
0.5046379943054973 0.6832824643820814 0.6452668837986408
0.4953619766944612 0.3167175356179328 0.3547330872014030
0.0046380119222320 0.8167175340052850 0.8547330783847258
0.9953620060777979 0.1832824659947292 0.1452669436152405
0.4953619766944612 0.1832824643821027 0.3547330872014030
0.5046379943054973 0.8167175356179186 0.6452668837986408
0.8338380395104323 0.2500000000000000 0.0787016487204326
0.1661619754895369 0.7500000000000000 0.9212983662795224
0.6661619398844465 0.7500000000000000 0.5787016512613476
0.3338380601155961 0.2500000000000000 0.4212983487386737
0.9939498912003728 0.3212379153669360 0.8776705020406581
0.0060501357995975 0.6787620846330782 0.1223294679593465
0.5060501095723140 0.6787620737867854 0.3776705259526096
0.4939498604277119 0.3212379262132501 0.6223295040474000
0.0060501357995975 0.8212379153669218 0.1223294679593465
0.9939498912003728 0.1787620846330498 0.8776705020406581
0.4939498604277119 0.1787620737867570 0.6223295040474000
0.5060501095723140 0.8212379262132146 0.3776705259526096
0.1637841354765044 0.2500000000000000 0.9496395847597086
0.8362158495234695 0.7500000000000000 0.0503604372402862
0.3362158331855127 0.7500000000000000 0.4496395838952765
0.6637841668144944 0.2500000000000000 0.5503603861047139
0.0000000000000000 0.0000000000000000 0.5000000000000000
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.0383774679179041 0.2500000000000000 0.5116005931109413
0.9616225210820986 0.7500000000000000 0.4883994068890445
0.4616225467264954 0.7500000000000000 0.0116006252354168
0.5383774532735046 0.2500000000000000 0.9883993747646258
0.3160500400386255 0.9776727231462061 0.6931637386737393
0.6839499299613578 0.0223272928537526 0.3068362613262323
0.1839499187758449 0.0223272940559625 0.1931637870430336
0.8160501112241576 0.9776727219439962 0.8068362129570019
0.6839499299613578 0.4776727071462332 0.3068362613262323
0.3160500400386255 0.5223272638537892 0.6931637386737393
0.8160501112241576 0.5223272650559991 0.8068362129570019
0.1839499187758449 0.4776727059440233 0.1931637870430336