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{
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{
"id": "jvasp-87061",
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"structure_string": "Li4 Ce4 O8\n1.0\n5.778141 -0.081028 0.000000\n-1.336379 5.705427 0.000000\n0.000000 0.000000 6.029586\nLi Ce O\n4 4 8\ndirect\n0.182502 0.662954 0.132604 Li\n0.317497 0.337046 0.632605 Li\n0.817497 0.337046 0.867396 Li\n0.682502 0.662954 0.367396 Li\n0.303409 0.200495 0.071539 Ce\n0.803409 0.200495 0.428461 Ce\n0.696590 0.799505 0.928462 Ce\n0.196591 0.799505 0.571539 Ce\n0.986063 0.906145 0.246099 O\n0.696592 0.434650 0.136137 O\n0.513937 0.093855 0.746099 O\n0.013937 0.093855 0.753902 O\n0.303408 0.565351 0.863864 O\n0.803407 0.565350 0.636137 O\n0.196592 0.434650 0.363864 O\n0.486063 0.906145 0.253901 O\n",
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{
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"updated_at": "2022-09-04T14:35:56.841604Z",
"structure_string": "Rb8 Sn8 S32\n1.0\n9.397287 0.000000 -2.878212\n0.000000 10.138545 0.000000\n-0.117193 0.000000 14.308868\nRb Sn S\n8 8 32\ndirect\n0.532076 0.225278 0.912535 Rb\n0.967925 0.725278 0.587465 Rb\n0.467925 0.774721 0.087465 Rb\n0.032075 0.274722 0.412535 Rb\n0.851034 0.132946 0.704769 Rb\n0.648967 0.632946 0.795231 Rb\n0.148966 0.867053 0.295231 Rb\n0.351034 0.367054 0.204769 Rb\n0.025679 0.173810 0.015007 Sn\n0.406695 -0.000004 0.596938 Sn\n0.906695 0.500003 0.096938 Sn\n0.593305 0.000004 0.403063 Sn\n0.525679 0.326189 0.515007 Sn\n0.974322 0.826189 0.984993 Sn\n0.474321 0.673810 0.484993 Sn\n0.093305 0.499996 0.903063 Sn\n0.490131 0.769013 0.332487 S\n0.990131 0.730986 0.832487 S\n0.509870 0.230987 0.667514 S\n0.687360 0.142712 0.190214 S\n0.812640 0.642711 0.309786 S\n0.312640 0.857288 0.809786 S\n0.306082 0.657220 0.769596 S\n0.693918 0.342780 0.230405 S\n0.806082 0.842779 0.269596 S\n0.193918 0.157220 0.730405 S\n0.646341 0.446246 0.100978 S\n0.853660 0.946245 0.399023 S\n0.009869 0.269013 0.167514 S\n0.187360 0.357288 0.690214 S\n0.007836 0.432851 0.715600 S\n0.329482 0.462878 0.419068 S\n0.992164 0.567149 0.284401 S\n0.507836 0.067149 0.215600 S\n0.140563 0.602483 0.076683 S\n0.359437 0.102483 0.423317 S\n0.859437 0.397516 0.923317 S\n0.640564 0.897516 0.576683 S\n0.353660 0.553754 0.899023 S\n0.170518 0.962878 0.080933 S\n0.670518 0.537121 0.580933 S\n0.829483 0.037121 0.919068 S\n0.714346 0.225868 0.460664 S\n0.785654 0.725868 0.039337 S\n0.285654 0.774132 0.539337 S\n0.214346 0.274132 0.960664 S\n0.492164 0.932851 0.784401 S\n0.146341 0.053754 0.600978 S\n",
"nsites": 48,
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"volume": 1359.8549869099772,
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"spacegroup": 14
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{
"id": "jvasp-98267",
"created_at": "2022-09-04T14:35:57.224855Z",
"updated_at": "2022-09-04T14:35:57.224872Z",
"structure_string": "Ti4 Fe2 P4 O20\n1.0\n6.404351 0.000000 -3.746255\n0.000000 7.385530 0.000000\n-0.062486 0.000000 7.470781\nTi Fe P O\n4 2 4 20\ndirect\n0.977573 0.273298 0.717060 Ti\n0.022426 0.726701 0.282940 Ti\n0.477574 0.226701 0.217060 Ti\n0.522425 0.773298 0.782940 Ti\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.748156 0.373425 -0.000840 P\n0.248156 0.126575 0.499159 P\n0.251844 0.626575 0.000841 P\n0.751844 0.873425 0.500841 P\n0.909324 -0.001564 0.680927 O\n0.845834 0.244763 0.908673 O\n0.920415 0.488551 0.175586 O\n0.590675 0.498436 0.819073 O\n0.272144 0.661831 0.496731 O\n0.579585 0.988551 0.324415 O\n0.864829 0.757373 0.418448 O\n0.227856 0.161831 0.003269 O\n0.345834 0.255237 0.408673 O\n0.409324 0.501564 0.180927 O\n0.079584 0.511449 0.824415 O\n0.772144 0.838169 0.996731 O\n0.654165 0.744763 0.591327 O\n0.090676 0.001564 0.319073 O\n0.135171 0.242627 0.581552 O\n0.727855 0.338169 0.503269 O\n0.635171 0.257373 0.081553 O\n0.364828 0.742627 0.918448 O\n0.154166 0.755237 0.091327 O\n0.420415 0.011449 0.675585 O\n",
"nsites": 30,
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{
"id": "jvasp-43369",
"created_at": "2022-09-04T14:35:57.325146Z",
"updated_at": "2022-09-04T14:35:57.325169Z",
"structure_string": "Ag4 P4 O12\n1.0\n0.000000 5.849354 -0.144205\n4.344478 0.000000 0.000000\n0.000000 -4.078748 -10.505271\nAg P O\n4 4 12\ndirect\n0.335497 0.869807 0.075235 Ag\n0.664502 0.369806 0.424766 Ag\n0.335497 0.630194 0.575235 Ag\n0.664502 0.130194 0.924765 Ag\n0.855945 0.633428 0.170113 P\n0.144054 0.133428 0.329888 P\n0.855945 0.866573 0.670112 P\n0.144054 0.366572 0.829888 P\n0.938983 0.628855 0.787323 O\n0.061016 0.128855 0.712677 O\n0.613557 -0.008334 0.666957 O\n0.887143 0.723819 0.555162 O\n0.112856 0.276181 0.444839 O\n0.613557 0.508334 0.166957 O\n0.938983 0.871145 0.287323 O\n0.061016 0.371145 0.212677 O\n0.386442 0.491666 0.833043 O\n0.887143 0.776182 0.055162 O\n0.386443 0.008334 0.333043 O\n0.112856 0.223819 0.944839 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.60457297224311,
"density_atomic": 0.07420617251477835,
"volume": 269.5193583258448,
"volume_molar": 8.115417566915577,
"formula_full": "Ag4 P4 O12",
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},
{
"id": "jvasp-97755",
"created_at": "2022-09-04T14:35:57.356603Z",
"updated_at": "2022-09-04T14:35:57.356627Z",
"structure_string": "Ce8 Si8 O28\n1.0\n5.444812 0.000000 -0.016665\n0.000000 8.726731 0.000000\n0.005943 0.000000 13.065014\nCe Si O\n8 8 28\ndirect\n0.740107 0.897134 0.090150 Ce\n0.248442 0.694742 0.269904 Ce\n0.240107 0.602866 0.590150 Ce\n0.751557 0.305257 0.730095 Ce\n0.259892 0.102866 0.909849 Ce\n0.759892 0.397134 0.409849 Ce\n0.251558 0.194743 0.230096 Ce\n0.748442 0.805257 0.769904 Ce\n0.729428 0.249572 0.024130 Si\n0.228831 0.500492 0.822433 Si\n0.728831 0.999508 0.322433 Si\n0.770572 0.749572 0.475869 Si\n0.271168 0.000492 0.677566 Si\n0.229427 0.250428 0.524130 Si\n0.771168 0.499508 0.177566 Si\n0.270572 0.750428 0.975869 Si\n0.477442 0.523609 0.752423 O\n0.983368 0.157385 0.053950 O\n0.483368 0.342615 0.553950 O\n0.767246 0.927644 0.437213 O\n0.839304 0.739525 0.596545 O\n0.645761 0.178052 0.328028 O\n0.732754 0.427644 0.062787 O\n0.160696 0.260475 0.403454 O\n0.354238 0.821948 0.671971 O\n0.502818 0.917775 0.260047 O\n0.522557 0.476391 0.247576 O\n0.145761 0.321948 0.828028 O\n0.493068 0.852302 0.920848 O\n0.497181 0.082225 0.739953 O\n0.854239 0.678052 0.171971 O\n0.660695 0.239525 0.903454 O\n0.997182 0.417775 0.239953 O\n0.267246 0.572356 0.937213 O\n0.977442 0.976391 0.252423 O\n0.506931 0.147698 0.079152 O\n0.016631 0.842615 0.946050 O\n0.339304 0.760475 0.096546 O\n0.993068 0.647698 0.420848 O\n0.006931 0.352302 0.579152 O\n0.002818 0.582225 0.760047 O\n0.232753 0.072356 0.562787 O\n0.516631 0.657385 0.446050 O\n0.022557 0.023609 0.747576 O\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "Ce-O-Si",
"density": 4.79765007047309,
"density_atomic": 0.07087738962895775,
"volume": 620.7903568449608,
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"formula_full": "Ce8 Si8 O28",
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{
"id": "jvasp-91233",
"created_at": "2022-09-04T14:35:57.541754Z",
"updated_at": "2022-09-04T14:35:57.541780Z",
"structure_string": "Al8 Pb12 F48\n1.0\n9.513828 0.000000 -0.092295\n0.000000 9.616656 0.000000\n0.006872 0.000000 10.076075\nAl Pb F\n8 12 48\ndirect\n0.688557 0.639385 0.418117 Al\n0.311443 0.360615 0.581884 Al\n0.188557 0.860615 0.918117 Al\n0.811443 0.139385 0.081884 Al\n0.317588 0.650512 0.371529 Al\n0.182412 0.150512 0.128471 Al\n0.682412 0.349488 0.628472 Al\n0.817588 0.849488 0.871529 Al\n0.789336 0.003635 0.496232 Pb\n0.984135 0.379562 0.331358 Pb\n0.210664 0.996366 0.503769 Pb\n0.710665 0.503635 0.003769 Pb\n0.015865 0.620439 0.668643 Pb\n0.484135 0.120439 0.831358 Pb\n0.514447 0.281614 0.285582 Pb\n0.515865 0.879562 0.168643 Pb\n0.485553 0.718387 0.714419 Pb\n0.014447 0.218386 0.785582 Pb\n0.289335 0.496365 0.996232 Pb\n0.985554 0.781614 0.214419 Pb\n0.710840 0.174604 0.694462 F\n0.789161 0.674604 0.805540 F\n0.503157 0.704948 0.407230 F\n0.996843 0.204947 0.092771 F\n0.496843 0.295053 0.592771 F\n0.003157 0.795053 0.907230 F\n0.365854 0.482751 0.450645 F\n0.865854 0.017249 0.950645 F\n0.134146 0.982751 0.049356 F\n0.154635 0.982607 0.788290 F\n0.845365 0.017393 0.211711 F\n0.737092 0.773241 0.301237 F\n0.634146 0.517250 0.549356 F\n0.345364 0.482607 0.711711 F\n0.438115 0.965869 0.655479 F\n0.770451 0.784754 0.034925 F\n0.061884 0.465869 0.844522 F\n0.561885 0.034132 0.344522 F\n0.938116 0.534132 0.155479 F\n0.503515 0.360241 0.053078 F\n0.996486 0.860241 0.446923 F\n0.496485 0.639759 0.946923 F\n0.003514 0.139759 0.553078 F\n0.707394 0.764938 0.551587 F\n0.792606 0.264938 0.948414 F\n0.292606 0.235062 0.448413 F\n0.207394 0.735062 0.051587 F\n0.870224 0.582302 0.437618 F\n0.629777 0.082302 0.062383 F\n0.129776 0.417698 0.562383 F\n0.289161 0.825396 0.305539 F\n0.370223 0.917698 0.937618 F\n0.762908 0.273240 0.198764 F\n0.237092 0.726760 0.801237 F\n0.262908 0.226760 0.698764 F\n0.122168 0.084331 0.284453 F\n0.377832 0.584331 0.215548 F\n0.877832 0.915669 0.715548 F\n0.622168 0.415669 0.784453 F\n0.360502 0.096496 0.161562 F\n0.139498 0.596496 0.338439 F\n0.639498 0.903504 0.838439 F\n0.860502 0.403504 0.661562 F\n0.270451 0.715247 0.534925 F\n0.229549 0.215247 0.965076 F\n0.729549 0.284753 0.465076 F\n0.654636 0.517393 0.288290 F\n0.210839 0.325396 0.194461 F\n",
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{
"id": "jvasp-4298",
"created_at": "2022-09-04T14:35:57.684153Z",
"updated_at": "2022-09-04T14:35:57.684180Z",
"structure_string": "S4 N4\n1.0\n0.000000 4.406030 -0.010905\n3.763900 0.000000 0.000000\n0.000000 -2.307305 -7.956811\nS N\n4 4\ndirect\n0.206328 0.626459 0.607560 S\n0.793670 0.126459 0.892439 S\n0.793671 0.373541 0.392439 S\n0.206328 0.873541 0.107560 S\n0.822765 0.554941 0.577512 N\n0.177233 0.054941 0.922487 N\n0.177234 0.445059 0.422487 N\n0.822765 0.945059 0.077512 N\n",
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},
{
"id": "jvasp-95564",
"created_at": "2022-09-04T14:35:58.034131Z",
"updated_at": "2022-09-04T14:35:58.034161Z",
"structure_string": "P4 H4 S4 F8\n1.0\n9.129453 0.000000 -1.360184\n0.000000 4.267529 0.000000\n0.004990 0.000000 8.306532\nP H S F\n4 4 4 8\ndirect\n0.273574 0.029639 0.581958 P\n0.726426 0.529639 0.918042 P\n0.726426 0.970361 0.418042 P\n0.273574 0.470361 0.081958 P\n0.238332 0.804518 0.459185 H\n0.761668 0.304518 0.040815 H\n0.761668 0.195482 0.540815 H\n0.238332 0.695482 0.959185 H\n0.123096 0.248083 0.166472 S\n0.876903 0.748084 0.333528 S\n0.876903 0.751917 0.833528 S\n0.123096 0.251917 0.666472 S\n0.389014 0.239406 0.508168 F\n0.610986 0.739407 0.991832 F\n0.610986 0.760594 0.491833 F\n0.389014 0.260594 0.008168 F\n0.383913 0.842082 0.710712 F\n0.616087 0.342082 0.789288 F\n0.616087 0.157918 0.289288 F\n0.383913 0.657918 0.210712 F\n",
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{
"id": "jvasp-87192",
"created_at": "2022-09-04T14:35:58.010386Z",
"updated_at": "2022-09-04T14:35:58.010411Z",
"structure_string": "K8 Li12 Fe4 O16\n1.0\n5.485862 0.000000 -0.828053\n0.000000 8.740557 0.000000\n-0.002628 0.000000 10.359542\nK Li Fe O\n8 12 4 16\ndirect\n0.843213 0.992764 0.138484 K\n0.156786 0.007237 0.861516 K\n0.343213 0.507237 0.638484 K\n0.611867 0.773903 0.891995 K\n0.888132 0.273903 0.608005 K\n0.388132 0.226097 0.108005 K\n0.111868 0.726097 0.391995 K\n0.656786 0.492763 0.361516 K\n0.421343 0.261969 0.800211 Li\n0.801415 0.006205 0.429488 Li\n0.921343 0.238031 0.300211 Li\n0.605887 0.032143 0.702480 Li\n0.894112 0.532144 0.797520 Li\n0.394112 0.967857 0.297520 Li\n0.105888 0.467857 0.202480 Li\n0.301415 0.493795 0.929488 Li\n0.198584 0.993795 0.570512 Li\n0.698584 0.506206 0.070512 Li\n0.578656 0.738031 0.199789 Li\n0.078656 0.761969 0.699789 Li\n0.662667 0.786818 0.562923 Fe\n0.837332 0.286818 0.937077 Fe\n0.337332 0.213182 0.437077 Fe\n0.162667 0.713183 0.062923 Fe\n0.163647 0.395469 0.384557 O\n0.113848 0.324764 0.854785 O\n0.386151 0.824764 0.645215 O\n0.886151 0.675237 0.145215 O\n0.613848 0.175236 0.354785 O\n0.386661 0.189702 0.621505 O\n0.113338 0.689702 0.878494 O\n0.613338 0.810299 0.378495 O\n0.663647 0.104531 0.884557 O\n0.836352 0.604531 0.615443 O\n0.619448 0.451443 0.877511 O\n0.880551 0.951444 0.622489 O\n0.380551 0.548557 0.122489 O\n0.119449 0.048557 0.377511 O\n0.336352 0.895469 0.115443 O\n0.886661 0.310299 0.121506 O\n",
"nsites": 40,
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"formula_full": "K8 Li12 Fe4 O16",
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},
{
"id": "jvasp-85302",
"created_at": "2022-09-04T14:35:58.033138Z",
"updated_at": "2022-09-04T14:35:58.033150Z",
"structure_string": "K4 Sn2 Br12\n1.0\n7.548836 0.000000 0.000000\n0.000000 7.373200 -0.047778\n0.000000 -0.035262 10.489974\nK Sn Br\n4 2 12\ndirect\n0.437386 0.981725 0.251921 K\n0.062614 0.481725 0.751921 K\n0.937386 0.518275 0.248078 K\n0.562615 0.018275 0.748078 K\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.701640 0.790292 0.462215 Br\n-0.002718 0.928927 0.752324 Br\n0.201640 0.709708 0.037785 Br\n0.298360 0.209708 0.537785 Br\n0.497282 0.571074 0.747675 Br\n0.002718 0.071074 0.247675 Br\n0.289533 0.199682 0.968984 Br\n0.710468 0.800319 0.031015 Br\n0.210467 0.699681 0.468984 Br\n0.502718 0.428927 0.252324 Br\n0.789533 0.300319 0.531015 Br\n0.798360 0.290292 0.962215 Br\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"Sn",
"Br"
],
"chemical_system": "Br-K-Sn",
"density": 3.8471327622544567,
"density_atomic": 0.030829859719846,
"volume": 583.8495589525152,
"volume_molar": 19.53346792597758,
"formula_full": "K4 Sn2 Br12",
"formula_reduced": "K2SnBr6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 14
},
{
"id": "jvasp-98786",
"created_at": "2022-09-04T14:35:58.182426Z",
"updated_at": "2022-09-04T14:35:58.182445Z",
"structure_string": "K4 Lu4 P8 O28\n1.0\n7.459404 0.023836 0.000000\n-2.397373 8.182151 0.000000\n0.000000 0.000000 10.721497\nK Lu P O\n4 4 8 28\ndirect\n0.175700 0.557294 0.182769 K\n0.824300 0.442706 0.817232 K\n0.175700 0.057294 0.317232 K\n0.824301 0.942706 0.682769 K\n0.769295 0.244440 0.404373 Lu\n0.230705 0.755561 0.595627 Lu\n0.230705 0.255561 0.904373 Lu\n0.769295 0.744440 0.095627 Lu\n0.452803 0.690300 0.853216 P\n0.452802 0.190300 0.646784 P\n0.547198 0.809700 0.353216 P\n0.547197 0.309701 0.146784 P\n0.861630 0.181785 0.098719 P\n0.138370 0.818215 0.901281 P\n0.861630 0.681785 0.401281 P\n0.138370 0.318215 0.598719 P\n0.924673 0.756009 0.272611 O\n0.648695 0.230537 0.590988 O\n0.333871 0.018745 0.615423 O\n0.666129 0.481255 0.115423 O\n0.646947 0.685473 0.423077 O\n0.139420 0.495333 0.591484 O\n0.353053 0.314528 0.576924 O\n0.463174 0.733367 0.714401 O\n0.646947 0.185473 0.076924 O\n0.075327 0.243992 0.727390 O\n0.924673 0.256009 0.227390 O\n0.648695 0.730537 0.909013 O\n0.860580 0.504668 0.408516 O\n0.976659 0.286008 0.994427 O\n0.351305 0.269463 0.090988 O\n0.666129 0.981255 0.384577 O\n0.023341 0.713992 0.005573 O\n0.139420 0.995333 0.908516 O\n0.536826 0.266633 0.285599 O\n0.023341 0.213992 0.494427 O\n0.075327 0.743992 0.772611 O\n0.351305 0.769463 0.409013 O\n0.353053 0.814528 0.923077 O\n0.976659 0.786008 0.505573 O\n0.333871 0.518745 0.884578 O\n0.860580 0.004668 0.091484 O\n0.463174 0.233367 0.785599 O\n0.536826 0.766633 0.214401 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"K",
"Lu",
"P",
"O"
],
"chemical_system": "K-Lu-O-P",
"density": 3.9347486635296156,
"density_atomic": 0.06717678354155476,
"volume": 654.9881920556992,
"volume_molar": 8.96461611067576,
"formula_full": "K4 Lu4 P8 O28",
"formula_reduced": "KLuP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.2977199318181816,
"spacegroup": 14
},
{
"id": "jvasp-97370",
"created_at": "2022-09-04T14:36:00.528500Z",
"updated_at": "2022-09-04T14:36:00.528525Z",
"structure_string": "Li4 Ga4 Br16\n1.0\n6.754035 0.000000 0.000000\n0.000000 7.420347 -0.384536\n0.000000 0.036059 13.569679\nLi Ga Br\n4 4 16\ndirect\n0.510030 0.147892 0.872879 Li\n0.489971 0.852109 0.127121 Li\n0.010030 0.852109 0.627121 Li\n0.989971 0.147892 0.372879 Li\n0.678104 0.299767 0.099826 Ga\n0.821897 0.299767 0.599826 Ga\n0.178103 0.700234 0.400174 Ga\n0.321897 0.700234 0.900174 Ga\n0.671083 0.312946 0.443705 Br\n0.828918 0.312946 0.943705 Br\n0.188272 0.429204 0.303994 Br\n0.688272 0.570796 0.196006 Br\n0.811729 0.570797 0.696006 Br\n0.311728 0.429204 0.803994 Br\n0.328076 0.938276 0.313305 Br\n0.850553 0.811313 0.433263 Br\n0.671925 0.061724 0.686695 Br\n0.649448 0.811314 0.933263 Br\n0.171082 0.687055 0.056295 Br\n0.350553 0.188687 0.066737 Br\n0.149448 0.188687 0.566737 Br\n0.328918 0.687055 0.556295 Br\n0.828076 0.061724 0.186695 Br\n0.171924 0.938276 0.813305 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Ga",
"Br"
],
"chemical_system": "Br-Ga-Li",
"density": 3.8698519089998684,
"density_atomic": 0.03528534307722655,
"volume": 680.1690987522181,
"volume_molar": 17.06697522203416,
"formula_full": "Li4 Ga4 Br16",
"formula_reduced": "LiGaBr4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 14
}
]
}