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{
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{
"id": "mp-641919",
"created_at": "2022-09-04T14:46:29.256550Z",
"structure_string": "K2 Li6 Ca14 Ti4 Si24 O72 F4\n1.0\n4.925684 8.554195 0.000000\n-4.925684 8.554195 0.000000\n0.000000 8.093198 19.484208\nK Li Ca Ti Si O F\n2 6 14 4 24 72 4\ndirect\n0.929130 0.070870 0.250000 K\n0.070870 0.929130 0.750000 K\n0.435559 0.071764 0.248744 Li\n0.928236 0.564441 0.251256 Li\n0.417506 0.582494 0.250000 Li\n0.071764 0.435559 0.748744 Li\n0.564441 0.928236 0.751256 Li\n0.582494 0.417506 0.750000 Li\n0.434349 0.711212 0.999947 Ca\n0.711212 0.434349 0.499947 Ca\n0.861906 0.428151 0.993374 Ca\n0.147503 0.292531 0.487372 Ca\n0.707469 0.852497 0.012628 Ca\n0.565651 0.288788 0.000053 Ca\n0.000000 0.000000 0.000000 Ca\n0.138094 0.571849 0.006626 Ca\n0.428151 0.861906 0.493374 Ca\n0.288788 0.565651 0.500053 Ca\n0.292531 0.147503 0.987372 Ca\n0.852497 0.707469 0.512628 Ca\n0.000000 0.000000 0.500000 Ca\n0.571849 0.138094 0.506626 Ca\n0.404791 0.264128 0.748351 Ti\n0.735872 0.595209 0.751649 Ti\n0.595209 0.735872 0.251649 Ti\n0.264128 0.404791 0.248351 Ti\n0.120431 0.651052 0.360719 Si\n0.107563 0.754637 0.139734 Si\n0.733899 0.004383 0.140118 Si\n0.246738 0.230513 0.637606 Si\n0.266101 0.995617 0.859882 Si\n0.892437 0.245363 0.860266 Si\n0.879569 0.348948 0.639281 Si\n0.995617 0.266101 0.359882 Si\n0.141123 0.510681 0.859522 Si\n0.611644 0.370965 0.139271 Si\n0.753262 0.769487 0.362394 Si\n0.769487 0.753262 0.862394 Si\n0.489319 0.858877 0.640478 Si\n0.629035 0.388356 0.360729 Si\n0.510681 0.141123 0.359522 Si\n0.245363 0.892437 0.360266 Si\n0.230513 0.246738 0.137606 Si\n0.348948 0.879569 0.139281 Si\n0.004383 0.733899 0.640118 Si\n0.754637 0.107563 0.639734 Si\n0.388356 0.629035 0.860729 Si\n0.370965 0.611644 0.639271 Si\n0.858877 0.489319 0.140478 Si\n0.651052 0.120431 0.860719 Si\n0.678041 0.175692 0.159120 O\n0.407466 0.886618 0.305730 O\n0.939026 0.743411 0.345314 O\n0.301799 0.300517 0.056511 O\n0.728553 0.029674 0.060488 O\n0.116235 0.563499 0.441677 O\n0.743411 0.939026 0.845314 O\n0.262478 0.308833 0.689675 O\n0.830021 0.263276 0.940300 O\n0.698201 0.699483 0.943489 O\n0.563499 0.116235 0.941677 O\n0.555619 0.547352 0.808724 O\n0.247914 0.606507 0.845538 O\n0.242611 0.531823 0.308164 O\n0.113382 0.592534 0.194270 O\n0.970326 0.271447 0.439512 O\n0.922321 0.898878 0.148204 O\n0.398142 0.559414 0.942035 O\n0.263276 0.830021 0.440300 O\n0.898878 0.922321 0.648204 O\n0.211630 0.398302 0.804285 O\n0.559414 0.398142 0.442035 O\n0.452648 0.444381 0.691276 O\n0.256589 0.060974 0.154686 O\n0.393493 0.752086 0.654462 O\n0.175692 0.678041 0.659120 O\n0.926512 0.620714 0.695661 O\n0.547352 0.555619 0.308724 O\n0.620714 0.926512 0.195661 O\n0.964714 0.650168 0.844671 O\n0.752086 0.393493 0.154462 O\n0.029674 0.728553 0.560488 O\n0.883765 0.436501 0.558323 O\n0.788370 0.601698 0.195715 O\n0.601858 0.440586 0.057965 O\n0.736724 0.169979 0.559700 O\n0.123992 0.417767 0.939528 O\n0.417767 0.123992 0.439528 O\n0.379286 0.073488 0.804339 O\n0.699483 0.698201 0.443489 O\n0.308833 0.262478 0.189675 O\n0.737522 0.691167 0.310325 O\n0.691167 0.737522 0.810325 O\n0.169979 0.736724 0.059700 O\n0.757389 0.468177 0.691836 O\n0.794514 0.175639 0.840803 O\n0.436501 0.883765 0.058323 O\n0.205486 0.824361 0.159197 O\n0.060974 0.256589 0.654686 O\n0.101122 0.077679 0.351796 O\n0.582233 0.876008 0.560472 O\n0.349832 0.035286 0.655329 O\n0.876008 0.582233 0.060472 O\n0.444381 0.452648 0.191276 O\n0.073488 0.379286 0.304339 O\n0.824308 0.321959 0.340880 O\n0.175639 0.794514 0.340803 O\n0.601698 0.788370 0.695715 O\n0.606507 0.247914 0.345538 O\n0.300517 0.301799 0.556511 O\n0.824361 0.205486 0.659197 O\n0.440586 0.601858 0.557965 O\n0.531823 0.242611 0.808164 O\n0.468177 0.757389 0.191836 O\n0.077679 0.101122 0.851796 O\n0.592534 0.113382 0.694270 O\n0.321959 0.824308 0.840880 O\n0.886618 0.407466 0.805730 O\n0.271447 0.970326 0.939512 O\n0.035286 0.349832 0.155329 O\n0.398302 0.211630 0.304285 O\n0.650168 0.964714 0.344671 O\n0.173412 0.034723 0.536471 F\n0.965277 0.826588 0.963529 F\n0.034723 0.173412 0.036471 F\n0.826588 0.965277 0.463529 F\n",
"nsites": 126,
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"elements": [
"K",
"Li",
"Ca",
"Ti",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-K-Li-O-Si-Ti",
"density": 2.805824558306482,
"density_atomic": 0.07673828680742505,
"volume": 1641.9443962333607,
"volume_molar": 7.847635138262311,
"formula_full": "K2 Li6 Ca14 Ti4 Si24 O72 F4",
"formula_reduced": "KLi3Ca7Ti2Si12(O18F)2",
"formula_anonymous": "AB2C2D3E7F12G36",
"energy": -990.87641495,
"energy_per_atom": -7.864098531349207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -939.56441495,
"band_gap": 3.5221,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008459,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.128000Z",
"spacegroup": 15
},
{
"id": "mp-1203521",
"created_at": "2022-09-04T14:45:08.018082Z",
"structure_string": "Cd2 Re4 H16 C4 S4 N8 O16\n1.0\n6.169298 0.000000 0.000000\n0.000000 11.834278 0.000000\n-0.745895 0.000000 10.868465\nCd Re H C S N O\n2 4 16 4 4 8 16\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.485402 0.779233 0.941784 Re\n0.514598 0.279233 0.558216 Re\n0.514598 0.220767 0.058216 Re\n0.485402 0.720767 0.441784 Re\n0.625743 0.041627 0.349478 H\n0.374257 0.541627 0.150522 H\n0.374257 0.958373 0.650522 H\n0.625743 0.458373 0.849478 H\n0.691297 0.924846 0.259443 H\n0.308703 0.424846 0.240557 H\n0.308703 0.075154 0.740557 H\n0.691297 0.575154 0.759443 H\n0.897656 0.175310 0.405125 H\n0.102344 0.675310 0.094875 H\n0.102344 0.824690 0.594875 H\n0.897656 0.324690 0.905125 H\n0.157869 0.156663 0.354335 H\n0.842131 0.656663 0.145665 H\n0.842131 0.843337 0.645665 H\n0.157869 0.343337 0.854335 H\n0.939995 0.034663 0.298058 C\n0.060005 0.534663 0.201942 C\n0.060005 0.965337 0.701942 C\n0.939995 0.465337 0.798058 C\n0.128356 0.958817 0.219742 S\n0.871644 0.458817 0.280258 S\n0.871644 0.041183 0.780258 S\n0.128356 0.541183 0.719742 S\n0.736425 0.998863 0.301360 N\n0.263575 0.498863 0.198640 N\n0.263575 0.001137 0.698640 N\n0.736425 0.501137 0.801360 N\n0.003335 0.128214 0.358933 N\n0.996665 0.628214 0.141067 N\n0.996665 0.871786 0.641067 N\n0.003335 0.371786 0.858933 N\n0.218881 0.832180 0.949384 O\n0.781119 0.332180 0.550616 O\n0.781119 0.167820 0.050616 O\n0.218881 0.667820 0.449384 O\n0.673788 0.872023 0.017193 O\n0.326212 0.372023 0.482807 O\n0.326212 0.127977 0.982807 O\n0.673788 0.627977 0.517193 O\n0.546527 0.762683 0.788799 O\n0.453473 0.262683 0.711201 O\n0.453473 0.237317 0.211201 O\n0.546527 0.737317 0.288799 O\n0.501975 0.647368 0.015062 O\n0.498025 0.147368 0.484938 O\n0.498025 0.352632 0.984938 O\n0.501975 0.852632 0.515062 O\n",
"nsites": 54,
"nelements": 7,
"elements": [
"Cd",
"Re",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cd-H-N-O-Re-S",
"density": 3.202063588351104,
"density_atomic": 0.06805311872939557,
"volume": 793.4978000747332,
"volume_molar": 8.849176749630336,
"formula_full": "Cd2 Re4 H16 C4 S4 N8 O16",
"formula_reduced": "CdRe2H8C2S2(NO2)4",
"formula_anonymous": "AB2C2D2E4F8G8",
"energy": -364.19038452,
"energy_per_atom": -6.74426638,
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"updated_at": "2021-11-28T01:36:49.523000Z",
"spacegroup": 14
},
{
"id": "mp-1050641",
"created_at": "2022-09-04T14:44:04.196476Z",
"structure_string": "Na6 Bi4 H84 C36 I18 N12 O18\n1.0\n12.889670 -0.097399 3.751332\n5.113313 11.750226 4.410618\n-0.359150 -0.079369 18.953228\nNa Bi H C I N O\n6 4 84 36 18 12 18\ndirect\n0.000000 0.500000 0.500000 Na\n0.000086 0.333590 0.660978 Na\n0.999914 0.666410 0.339022 Na\n0.945175 0.190890 0.837091 Na\n0.054825 0.809110 0.162909 Na\n0.000000 0.000000 0.000000 Na\n0.528062 0.091725 0.724730 Bi\n0.471938 0.908275 0.275270 Bi\n0.352420 0.427638 0.761745 Bi\n0.647580 0.572362 0.238255 Bi\n0.051569 0.311046 0.909641 H\n0.948431 0.688954 0.090359 H\n0.020389 0.224811 0.141389 H\n0.979611 0.775189 0.858611 H\n0.912039 0.225607 0.102477 H\n0.087961 0.774393 0.897523 H\n0.048242 0.111460 0.100458 H\n0.951758 0.888540 0.899542 H\n0.088458 0.349149 0.077312 H\n0.911542 0.650851 0.922688 H\n0.187112 0.300381 0.999364 H\n0.812888 0.699619 0.000636 H\n0.059649 0.422387 0.983963 H\n0.940351 0.577613 0.016037 H\n0.746926 0.007877 0.932526 H\n0.253074 0.992123 0.067474 H\n0.595625 0.301326 0.011692 H\n0.404375 0.698674 0.988308 H\n0.742734 0.223812 0.019328 H\n0.257266 0.776188 0.980672 H\n0.698085 0.304548 0.930465 H\n0.301915 0.695452 0.069535 H\n0.500792 0.206286 0.018943 H\n0.499208 0.793714 0.981057 H\n0.534208 0.144792 0.941303 H\n0.465793 0.855208 0.058697 H\n0.574113 0.056799 0.031054 H\n0.425887 0.943201 0.968946 H\n0.892153 0.044262 0.746969 H\n0.107847 0.955738 0.253031 H\n0.175402 0.929297 0.592619 H\n0.824598 0.070703 0.407381 H\n0.112847 0.079492 0.583815 H\n0.887153 0.920508 0.416185 H\n0.191923 0.988321 0.658547 H\n0.808077 0.011679 0.341453 H\n0.064515 0.843831 0.632703 H\n0.935485 0.156169 0.367297 H\n0.002326 0.837120 0.727580 H\n0.997674 0.162880 0.272420 H\n0.917771 0.927148 0.654878 H\n0.082229 0.072852 0.345122 H\n0.700739 0.446703 0.750197 H\n0.299261 0.553297 0.249803 H\n0.745005 0.600297 0.890158 H\n0.254995 0.399703 0.109842 H\n0.823655 0.450045 0.905932 H\n0.176345 0.549955 0.094068 H\n0.865385 0.540773 0.824605 H\n0.134615 0.459227 0.175395 H\n0.585072 0.662964 0.856101 H\n0.414928 0.337036 0.143899 H\n0.577462 0.648805 0.768069 H\n0.422538 0.351195 0.231931 H\n0.543904 0.556468 0.851992 H\n0.456096 0.443532 0.148008 H\n0.266912 0.194100 0.581541 H\n0.733088 0.805900 0.418459 H\n0.322594 0.273939 0.350434 H\n0.677406 0.726061 0.649566 H\n0.193339 0.258071 0.389588 H\n0.806661 0.741929 0.610412 H\n0.205911 0.383665 0.390069 H\n0.794089 0.616335 0.609931 H\n0.458695 0.167701 0.412170 H\n0.541305 0.832299 0.587830 H\n0.450060 0.195525 0.499801 H\n0.549940 0.804475 0.500199 H\n0.428007 0.076221 0.496740 H\n0.571993 0.923779 0.503260 H\n0.688113 0.501767 0.591488 H\n0.311887 0.498233 0.408512 H\n0.835532 0.242083 0.480376 H\n0.164468 0.757917 0.519624 H\n0.912007 0.329860 0.460859 H\n0.087993 0.670140 0.539141 H\n0.913185 0.229500 0.548575 H\n0.086815 0.770500 0.451425 H\n0.656112 0.326024 0.500498 H\n0.343888 0.673976 0.499502 H\n0.598763 0.374552 0.585047 H\n0.401237 0.625448 0.414953 H\n0.602847 0.473525 0.496329 H\n0.397153 0.526475 0.503671 H\n0.023836 0.256873 0.960774 C\n0.976164 0.743127 0.039226 C\n0.002905 0.203211 0.096268 C\n0.997095 0.796789 0.903732 C\n0.097200 0.338682 0.020796 C\n0.902800 0.661318 0.979204 C\n0.761605 0.076963 0.941238 C\n0.238395 0.923037 0.058762 C\n0.677502 0.251016 0.984276 C\n0.322498 0.748984 0.015724 C\n0.564017 0.138761 0.991809 C\n0.435984 0.861239 0.008191 C\n0.966998 0.060122 0.713655 C\n0.033002 0.939878 0.286345 C\n0.133698 0.996523 0.623629 C\n0.866302 0.003477 0.376371 C\n0.001442 0.894057 0.671587 C\n0.998558 0.105943 0.328413 C\n0.761429 0.445098 0.780746 C\n0.238571 0.554902 0.219254 C\n0.792503 0.528917 0.863081 C\n0.207497 0.471082 0.136919 C\n0.599502 0.601665 0.824417 C\n0.400498 0.398335 0.175583 C\n0.223942 0.245991 0.531777 C\n0.776058 0.754009 0.468223 C\n0.250964 0.291762 0.395230 C\n0.749036 0.708238 0.604770 C\n0.414124 0.164860 0.469576 C\n0.585876 0.835140 0.530424 C\n0.770049 0.439907 0.570418 C\n0.229951 0.560093 0.429582 C\n0.861351 0.288923 0.504568 C\n0.138649 0.711077 0.495432 C\n0.647531 0.388323 0.529311 C\n0.352469 0.611677 0.470689 C\n0.690553 0.044121 0.587894 I\n0.309447 0.955879 0.412106 I\n0.680585 0.894739 0.827812 I\n0.319415 0.105261 0.172188 I\n0.398015 0.969714 0.711644 I\n0.601985 0.030286 0.288356 I\n0.607698 0.266010 0.760159 I\n0.392302 0.733990 0.239841 I\n0.370503 0.329455 0.627254 I\n0.629497 0.670545 0.372746 I\n0.327091 0.194985 0.860477 I\n0.672909 0.805015 0.139523 I\n0.396492 0.630327 0.673167 I\n0.603508 0.369673 0.326833 I\n0.321176 0.486943 0.909887 I\n0.678824 0.513057 0.090113 I\n0.083155 0.532514 0.729033 I\n0.916845 0.467486 0.270967 I\n0.671074 0.152900 0.972062 N\n0.328926 0.847100 0.027938 N\n0.039440 0.267108 0.024363 N\n0.960560 0.732892 0.975637 N\n0.031466 0.986488 0.670354 N\n0.968534 0.013512 0.329646 N\n0.718660 0.523288 0.821246 N\n0.281340 0.476712 0.178754 N\n0.293756 0.235681 0.467192 N\n0.706244 0.764319 0.532808 N\n0.760103 0.373748 0.535966 N\n0.239897 0.626251 0.464034 N\n0.857691 0.080576 0.922494 O\n0.142309 0.919424 0.077506 O\n0.981034 0.192783 0.957561 O\n0.018966 0.807217 0.042439 O\n0.986659 0.140369 0.717897 O\n0.013342 0.859631 0.282103 O\n0.861781 0.373823 0.777419 O\n0.138219 0.626177 0.222581 O\n0.120005 0.306246 0.537766 O\n0.879995 0.693754 0.462234 O\n0.862289 0.434618 0.579028 O\n0.137711 0.565382 0.420972 O\n0.143199 0.046547 0.858755 O\n0.856801 0.953453 0.141245 O\n0.170181 0.119770 0.806794 O\n0.829819 0.880230 0.193206 O\n0.060242 0.474041 0.657707 O\n0.939758 0.525959 0.342293 O\n",
"nsites": 178,
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"elements": [
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"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "Bi-C-H-I-N-Na-O",
"density": 2.42365138892945,
"density_atomic": 0.06140038505931546,
"volume": 2899.0046207046457,
"volume_molar": 9.807985331333587,
"formula_full": "Na6 Bi4 H84 C36 I18 N12 O18",
"formula_reduced": "Na3Bi2H42C18I9(N2O3)3",
"formula_anonymous": "A2B3C6D9E9F18G42",
"energy": -924.12129091,
"energy_per_atom": -5.1916926455617975,
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"energy_uncorrected": -921.22329091,
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"updated_at": "2021-11-28T01:36:22.590000Z",
"spacegroup": 2
},
{
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"id": "mp-1196439",
"created_at": "2022-09-04T14:41:12.431735Z",
"structure_string": "Sn8 P4 H128 C44 N12 Cl8 O4\n1.0\n-0.000000 -13.199300 0.000000\n-13.410591 0.000000 0.000000\n0.000000 0.000000 -15.435763\nSn P H C N Cl O\n8 4 128 44 12 8 4\ndirect\n0.750000 0.288406 0.579232 Sn\n0.750000 0.788406 0.920768 Sn\n0.250000 0.711594 0.420768 Sn\n0.250000 0.211594 0.079232 Sn\n0.750000 0.558616 0.548938 Sn\n0.750000 0.058616 0.951062 Sn\n0.250000 0.441384 0.451062 Sn\n0.250000 0.941384 0.048938 Sn\n0.750000 0.076096 0.407198 P\n0.750000 0.576096 0.092802 P\n0.250000 0.923904 0.592802 P\n0.250000 0.423904 0.907198 P\n0.942064 0.280170 0.640700 H\n0.557936 0.780170 0.859300 H\n0.442064 0.719830 0.359300 H\n0.057936 0.219830 0.140700 H\n0.057936 0.719830 0.359300 H\n0.442064 0.219830 0.140700 H\n0.557936 0.280170 0.640700 H\n0.942064 0.780170 0.859300 H\n0.876541 0.168254 0.669481 H\n0.623459 0.668254 0.830519 H\n0.376541 0.831746 0.330519 H\n0.123459 0.331746 0.169481 H\n0.123459 0.831746 0.330519 H\n0.376541 0.331746 0.169481 H\n0.623459 0.168254 0.669481 H\n0.876541 0.668254 0.830519 H\n0.925000 0.182861 0.561744 H\n0.575000 0.682861 0.938256 H\n0.425000 0.817139 0.438256 H\n0.075000 0.317139 0.061744 H\n0.075000 0.817139 0.438256 H\n0.425000 0.317139 0.061744 H\n0.575000 0.182861 0.561744 H\n0.925000 0.682861 0.938256 H\n0.937373 0.551299 0.622014 H\n0.562627 0.051299 0.877986 H\n0.437373 0.448701 0.377986 H\n0.062627 0.948701 0.122014 H\n0.062627 0.448701 0.377986 H\n0.437373 0.948701 0.122014 H\n0.562627 0.551299 0.622014 H\n0.937373 0.051299 0.877986 H\n0.927859 0.658633 0.552269 H\n0.572141 0.158633 0.947731 H\n0.427859 0.341367 0.447731 H\n0.072141 0.841367 0.052269 H\n0.072141 0.341367 0.447731 H\n0.427859 0.841367 0.052269 H\n0.572141 0.658633 0.552269 H\n0.927859 0.158633 0.947731 H\n0.872708 0.661180 0.658371 H\n0.627292 0.161180 0.841629 H\n0.372708 0.338820 0.341629 H\n0.127292 0.838820 0.158371 H\n0.127292 0.338820 0.341629 H\n0.372708 0.838820 0.158371 H\n0.627292 0.661180 0.658371 H\n0.872708 0.161180 0.841629 H\n0.682476 0.407199 0.449425 H\n0.817524 0.907199 0.050575 H\n0.182476 0.592801 0.550575 H\n0.317524 0.092801 0.949425 H\n0.317524 0.592801 0.550575 H\n0.182476 0.092801 0.949425 H\n0.817524 0.407199 0.449425 H\n0.682476 0.907199 0.050575 H\n0.963351 0.967432 0.296231 H\n0.536649 0.467432 0.203769 H\n0.463351 0.032568 0.703769 H\n0.036649 0.532568 0.796231 H\n0.036649 0.032568 0.703769 H\n0.463351 0.532568 0.796231 H\n0.536649 0.967432 0.296231 H\n0.963351 0.467432 0.203769 H\n0.845724 0.909993 0.323309 H\n0.654276 0.409993 0.176691 H\n0.345724 0.090007 0.676691 H\n0.154276 0.590007 0.823309 H\n0.154276 0.090007 0.676691 H\n0.345724 0.590007 0.823309 H\n0.654276 0.909993 0.323309 H\n0.845724 0.409993 0.176691 H\n0.855500 0.987843 0.229263 H\n0.644500 0.487843 0.270737 H\n0.355500 0.012157 0.770737 H\n0.144500 0.512157 0.729263 H\n0.144500 0.012157 0.770737 H\n0.355500 0.512157 0.729263 H\n0.644500 0.987843 0.229263 H\n0.855500 0.487843 0.270737 H\n0.992881 0.137348 0.320480 H\n0.507119 0.637348 0.179520 H\n0.492881 0.862652 0.679520 H\n0.007119 0.362652 0.820480 H\n0.007119 0.862652 0.679520 H\n0.492881 0.362652 0.820480 H\n0.507119 0.137348 0.320480 H\n0.992881 0.637348 0.179520 H\n0.888656 0.173834 0.253648 H\n0.611344 0.673834 0.246352 H\n0.388656 0.826166 0.746352 H\n0.111344 0.326166 0.753648 H\n0.111344 0.826166 0.746352 H\n0.388656 0.326166 0.753648 H\n0.611344 0.173834 0.253648 H\n0.888656 0.673834 0.246352 H\n0.895356 0.215944 0.363702 H\n0.604644 0.715944 0.136298 H\n0.395356 0.784056 0.636298 H\n0.104644 0.284056 0.863702 H\n0.104644 0.784056 0.636298 H\n0.395356 0.284056 0.863702 H\n0.604644 0.215944 0.363702 H\n0.895356 0.715944 0.136298 H\n0.846346 0.856404 0.503059 H\n0.653654 0.356404 0.996941 H\n0.346346 0.143596 0.496941 H\n0.153654 0.643596 0.003059 H\n0.153654 0.143596 0.496941 H\n0.346346 0.643596 0.003059 H\n0.653654 0.856404 0.503059 H\n0.846346 0.356404 0.996941 H\n0.909313 0.972599 0.483721 H\n0.590687 0.472599 0.016279 H\n0.409313 0.027401 0.516279 H\n0.090687 0.527401 0.983721 H\n0.090687 0.027401 0.516279 H\n0.409313 0.527401 0.983721 H\n0.590687 0.972599 0.483721 H\n0.909313 0.472599 0.016279 H\n0.837865 0.954231 0.581046 H\n0.662135 0.454231 0.918954 H\n0.337865 0.045769 0.418954 H\n0.162135 0.545769 0.081046 H\n0.162135 0.045769 0.418954 H\n0.337865 0.545769 0.081046 H\n0.662135 0.954231 0.581046 H\n0.837865 0.454231 0.918954 H\n0.750000 0.412364 0.490669 C\n0.750000 0.912364 0.009331 C\n0.250000 0.587636 0.509331 C\n0.250000 0.087636 0.990669 C\n0.910946 0.153555 0.320373 C\n0.589054 0.653555 0.179627 C\n0.410946 0.846445 0.679627 C\n0.089054 0.346445 0.820373 C\n0.089054 0.846445 0.679627 C\n0.410946 0.346445 0.820373 C\n0.589054 0.153555 0.320373 C\n0.910946 0.653555 0.179627 C\n0.841449 0.937817 0.511087 C\n0.658551 0.437817 0.988913 C\n0.341449 0.062183 0.488913 C\n0.158551 0.562183 0.011087 C\n0.158551 0.062183 0.488913 C\n0.341449 0.562183 0.011087 C\n0.658551 0.937817 0.511087 C\n0.841449 0.437817 0.988913 C\n0.880502 0.977688 0.296985 C\n0.619498 0.477688 0.203015 C\n0.380502 0.022312 0.703015 C\n0.119498 0.522312 0.796985 C\n0.119498 0.022312 0.703015 C\n0.380502 0.522312 0.796985 C\n0.619498 0.977688 0.296985 C\n0.880502 0.477688 0.203015 C\n0.891269 0.221567 0.617087 C\n0.608731 0.721567 0.882913 C\n0.391269 0.778433 0.382913 C\n0.108731 0.278433 0.117087 C\n0.108731 0.778433 0.382913 C\n0.391269 0.278433 0.117087 C\n0.608731 0.221567 0.617087 C\n0.891269 0.721567 0.882913 C\n0.889797 0.614152 0.602158 C\n0.610203 0.114152 0.897842 C\n0.389797 0.385848 0.397842 C\n0.110203 0.885848 0.102158 C\n0.110203 0.385848 0.397842 C\n0.389797 0.885848 0.102158 C\n0.610203 0.614152 0.602158 C\n0.889797 0.114152 0.897842 C\n0.856967 0.064811 0.350249 N\n0.643033 0.564811 0.149751 N\n0.356967 0.935189 0.649751 N\n0.143033 0.435189 0.850249 N\n0.143033 0.935189 0.649751 N\n0.356967 0.435189 0.850249 N\n0.643033 0.064811 0.350249 N\n0.856967 0.564811 0.149751 N\n0.750000 0.974473 0.467871 N\n0.750000 0.474473 0.032129 N\n0.250000 0.025527 0.532129 N\n0.250000 0.525527 0.967871 N\n0.750000 0.412276 0.707878 Cl\n0.750000 0.912276 0.792122 Cl\n0.250000 0.587724 0.292122 Cl\n0.250000 0.087724 0.207878 Cl\n0.750000 0.660310 0.414923 Cl\n0.750000 0.160310 0.085077 Cl\n0.250000 0.339690 0.585077 Cl\n0.250000 0.839690 0.914923 Cl\n0.750000 0.177196 0.451083 O\n0.750000 0.677196 0.048917 O\n0.250000 0.822804 0.548917 O\n0.250000 0.322804 0.951083 O\n",
"nsites": 208,
"nelements": 7,
"elements": [
"Sn",
"P",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-P-Sn",
"density": 1.3654621536703402,
"density_atomic": 0.07612659689243471,
"volume": 2732.290795737259,
"volume_molar": 7.910692196722203,
"formula_full": "Sn8 P4 H128 C44 N12 Cl8 O4",
"formula_reduced": "Sn2PH32C11N3Cl2O",
"formula_anonymous": "ABC2D2E3F11G32",
"energy": -1079.50377036,
"energy_per_atom": -5.1899219728846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1076.75577036,
"band_gap": 3.4304,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0061594,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.387000Z",
"spacegroup": 62
}
]
}