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MAPbI3-Orthorhombic-2.vasp
executable file
·105 lines (104 loc) · 5.49 KB
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MAPbI3-Orthorhombic-2.vasp
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New structure
1.0000000000000000
8.3544814157987251 -0.0000004899214997 -0.0000001856838880
-0.0000007369647626 12.6613996504456328 -0.0000026762141396
-0.0000002028434741 -0.0000019107087565 9.0431418530996321
C N H Pb I
4 4 24 4 12
Direct
0.0326972549085411 0.2499999879052694 0.9372876427667691
0.9673027719193783 0.7499999998747384 0.0627122518132310
0.4673028182172629 0.7499999820874663 0.4372876832931567
0.5326972032756672 0.2500000044539377 0.5627122211282511
0.9588036918249685 0.2499999788788614 0.0860955577847733
0.0411963124536854 0.7499999952725958 0.9139043291758071
0.5411963961086386 0.7499999911416566 0.5860955885140982
0.4588036212449609 0.2499999902166863 0.4139043204749555
0.9953139946641372 0.3167169267326528 0.1453141407607745
0.0046859977034899 0.6832830454688263 0.8546857526899174
0.5046860955308148 0.6832830567118080 0.6453141238442655
0.4953139268860411 0.3167169263990814 0.3546857787104400
0.0046860387487158 0.8167169290394298 0.8546857978886493
0.9953139752506672 0.1832830527652192 0.1453140952778327
0.4953138839687412 0.1832830526396876 0.3546857294994439
0.5046861290968607 0.8167169401977077 0.6453141623588863
0.8337849684044869 0.2499999718812873 0.0787704718122129
0.1662150320311611 0.7500000096814219 0.9212293983670676
0.6662151206524882 0.7500000020274413 0.5787704751860261
0.3337849020972854 0.2499999779347490 0.4212294236333918
0.9938530319666796 0.3212374377521741 0.8777097596911219
0.0061469876231968 0.6787625498980603 0.1222901420610398
0.5061470177964722 0.6787625282310543 0.3777097251726644
0.4938530176428415 0.3212374610575708 0.6222901835614962
0.0061470147244123 0.8212374621338583 0.1222902019411691
0.9938530224386355 0.1787625274605986 0.8777096881099666
0.4938529695412015 0.1787625468350456 0.6222901159420005
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0.1636935482404525 0.2500000076329272 0.9496536117178493
0.8363064776442144 0.7499999781844053 0.0503462847681320
0.3363065297794776 0.7499999789225384 0.4496536879895601
0.6636934964595511 0.2500000106130358 0.5503462125534710
0.9999999348902833 0.0000000252049475 0.5000004506706759
0.5000000330732917 0.9999999560665103 0.0000004123811834
0.0000001332605990 0.4999999391722483 0.5000002555317522
0.4999998902952001 0.5000001329970587 0.0000003541594893
0.0383736373134980 0.2500000673290046 0.5116002604196908
0.9616264530962582 0.7500001166410968 0.4883997316341890
0.4616264051959362 0.7499999417596044 0.0116004877903109
0.5383735029958885 0.2500000182260891 0.9883997380777245
0.3160462442931262 0.9776740167327915 0.6931601410823731
0.6839537706771779 0.0223259740293074 0.3068398957615628
0.1839536403114224 0.0223259159918499 0.1931600823926303
0.8160462824729890 0.9776741464208030 0.8068398546654123
0.6839538256166691 0.4776740191781812 0.3068398811097879
0.3160460802075065 0.5223259283164907 0.6931600254593562
0.8160461693785095 0.5223259022888769 0.8068400231025734
0.1839536497250265 0.4776741261794939 0.1931600482829126
0.00000000E+00 0.00000000E+00 0.00000000E+00
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