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{
"id": "jvasp-27516",
"created_at": "2022-09-04T14:37:00.578898Z",
"updated_at": "2022-09-04T14:37:00.578923Z",
"structure_string": "Na12 Sb4 O12\n1.0\n7.782202 -0.000000 -2.751424\n-3.891101 6.739585 -2.751424\n0.000000 0.000000 8.254272\nNa Sb O\n12 4 12\ndirect\n0.243904 0.724030 0.724030 Na\n0.000000 0.275971 0.519874 Na\n0.480126 0.480126 0.756097 Na\n0.275971 0.519875 0.000001 Na\n0.519874 0.275971 0.000000 Na\n0.000000 0.519875 0.275971 Na\n0.756096 0.480126 0.480126 Na\n0.480126 0.756097 0.480126 Na\n0.519874 0.000000 0.275971 Na\n0.275971 0.000000 0.519874 Na\n0.724029 0.243904 0.724030 Na\n0.724029 0.724030 0.243904 Na\n0.711943 0.000000 0.000000 Sb\n0.000000 0.000000 0.711943 Sb\n0.000000 0.711944 0.000001 Sb\n0.288057 0.288057 0.288057 Sb\n0.518954 0.000000 0.777825 O\n0.222176 0.741131 0.222176 O\n0.741131 0.222176 0.222176 O\n0.777824 0.000000 0.518955 O\n0.000000 0.777825 0.518955 O\n0.222175 0.222176 0.741131 O\n0.777825 0.518955 0.000001 O\n0.518955 0.777825 0.000001 O\n0.000000 0.518955 0.777825 O\n0.258869 0.481046 0.481046 O\n0.481046 0.258869 0.481046 O\n0.481046 0.481046 0.258870 O\n",
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{
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"structure_string": "Nd2 Al20 Ru4\n1.0\n6.876896 0.011389 0.000000\n-0.814292 6.828525 0.000000\n0.000000 0.000000 9.216241\nNd Al Ru\n2 20 4\ndirect\n0.874698 0.125302 0.750000 Nd\n0.125303 0.874698 0.250000 Nd\n0.481875 0.219004 0.250000 Al\n0.518126 0.780997 0.750000 Al\n0.780997 0.518126 0.250000 Al\n0.219004 0.481875 0.750000 Al\n0.586743 0.856298 0.250000 Al\n0.413257 0.143703 0.750000 Al\n0.143703 0.413257 0.250000 Al\n0.856298 0.586743 0.750000 Al\n0.841072 0.158929 0.398222 Al\n0.158929 0.841072 0.601778 Al\n0.841072 0.158929 0.101778 Al\n0.226408 0.226408 -0.000000 Al\n0.773593 0.773593 -0.000000 Al\n0.773593 0.773593 0.500000 Al\n0.226408 0.226408 0.500000 Al\n0.623251 0.376749 0.952585 Al\n0.376749 0.623252 0.047415 Al\n0.376749 0.623252 0.452585 Al\n0.623251 0.376749 0.547415 Al\n0.158929 0.841072 0.898222 Al\n0.500000 0.000000 -0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n0.000000 0.500000 -0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n",
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{
"id": "jvasp-112685",
"created_at": "2022-09-04T14:38:41.751233Z",
"updated_at": "2022-09-04T14:38:41.751250Z",
"structure_string": "Er6 Sc2 S12\n1.0\n3.836842 0.000000 0.000000\n-0.000000 10.240131 3.611867\n-0.000000 0.026027 11.025034\nEr Sc S\n6 2 12\ndirect\n0.250000 0.452106 0.193203 Er\n0.750000 0.547894 0.806797 Er\n0.250000 0.819988 -0.002553 Er\n0.750000 0.180012 0.002553 Er\n0.250000 0.334489 0.584227 Er\n0.750000 0.665511 0.415773 Er\n0.250000 0.064302 0.335358 Sc\n0.750000 0.935698 0.664642 Sc\n0.750000 0.902886 0.438689 S\n0.250000 0.097114 0.561311 S\n0.750000 0.984018 0.875547 S\n0.250000 0.015982 0.124453 S\n0.750000 0.308631 0.751878 S\n0.750000 0.612197 0.034085 S\n0.750000 0.235682 0.233007 S\n0.250000 0.764319 0.766993 S\n0.250000 0.580614 0.600271 S\n0.250000 0.387803 0.965915 S\n0.250000 0.691369 0.248122 S\n0.750000 0.419386 0.399729 S\n",
"nsites": 20,
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{
"id": "jvasp-119669",
"created_at": "2022-09-04T14:38:52.414032Z",
"updated_at": "2022-09-04T14:38:52.414056Z",
"structure_string": "Pr4 Mg2 Se8\n1.0\n7.352996 -0.000000 4.245254\n2.450999 6.932471 4.245254\n-0.000000 -0.000000 8.490508\nPr Mg Se\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Pr\n0.125000 0.125000 0.625000 Pr\n0.625000 0.125000 0.124999 Pr\n0.125000 0.125000 0.125000 Pr\n0.500000 0.500000 0.499999 Mg\n0.750001 0.750000 0.749999 Mg\n0.876574 0.876573 0.876572 Se\n0.370282 0.876573 0.876572 Se\n0.876574 0.370282 0.876572 Se\n0.876574 0.876573 0.370281 Se\n0.373427 0.373427 0.879718 Se\n0.373427 0.879718 0.373426 Se\n0.879719 0.373427 0.373426 Se\n0.373427 0.373427 0.373427 Se\n",
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{
"id": "jvasp-46780",
"created_at": "2022-09-04T14:38:07.157831Z",
"updated_at": "2022-09-04T14:38:07.157869Z",
"structure_string": "Li14 Sb4 S4\n1.0\n5.649114 0.040604 0.023592\n2.122624 8.537792 0.044453\n2.093309 3.363136 9.009261\nLi Sb S\n14 4 4\ndirect\n0.551516 0.438536 0.870336 Li\n0.448483 0.561464 0.129663 Li\n0.898492 0.741380 0.200887 Li\n0.442000 0.059472 0.120971 Li\n0.659889 0.110914 0.447128 Li\n0.205618 0.348188 0.480851 Li\n0.393390 0.745099 0.330281 Li\n0.925601 0.079185 0.127753 Li\n0.794381 0.651812 0.519148 Li\n0.340110 0.889086 0.552871 Li\n0.074398 0.920815 0.872246 Li\n0.557999 0.940528 0.879029 Li\n0.101507 0.258620 0.799112 Li\n0.606609 0.254901 0.669718 Li\n0.884125 0.632172 0.876561 Sb\n0.250489 0.568660 0.634254 Sb\n0.749510 0.431340 0.365745 Sb\n0.115874 0.367828 0.123438 Sb\n0.650644 0.923330 0.336554 S\n0.734453 0.151744 0.905399 S\n0.349355 0.076670 0.663446 S\n0.265546 0.848256 0.094600 S\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Li-S-Sb",
"density": 2.7344914007531704,
"density_atomic": 0.050848848774382144,
"volume": 432.65482956388365,
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"formula_full": "Li14 Sb4 S4",
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},
{
"id": "jvasp-11425",
"created_at": "2022-09-04T14:36:33.317127Z",
"updated_at": "2022-09-04T14:36:33.317153Z",
"structure_string": "Ba2 Pr4 Mn2 S10\n1.0\n7.114245 0.000000 -3.529943\n-1.751486 6.895272 -3.529943\n-0.034297 -0.044099 8.864870\nBa Pr Mn S\n2 4 2 10\ndirect\n0.249999 0.250000 0.500000 Ba\n0.749999 0.750000 0.500000 Ba\n0.339099 0.160900 0.000000 Pr\n0.160900 0.660900 -0.000000 Pr\n0.660899 0.839099 -0.000000 Pr\n0.839099 0.339100 0.000000 Pr\n0.249999 0.750000 0.500000 Mn\n0.749999 0.250000 0.500000 Mn\n0.499999 0.500000 -0.000000 S\n0.483742 0.983743 0.269947 S\n0.983742 0.786203 0.269947 S\n0.286203 0.483743 0.269947 S\n0.016257 0.213796 0.730052 S\n0.713795 0.516257 0.730052 S\n0.516256 0.016257 0.730052 S\n0.213796 0.713796 0.730052 S\n0.786203 0.286203 0.269947 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 18,
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"formula_full": "Ba2 Pr4 Mn2 S10",
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"spacegroup": 140
},
{
"id": "jvasp-22954",
"created_at": "2022-09-04T14:38:20.087384Z",
"updated_at": "2022-09-04T14:38:20.087404Z",
"structure_string": "Li12 Ga4 Ge4 O20\n1.0\n4.980660 0.000000 0.000000\n0.000000 5.480020 0.000000\n0.000000 0.000000 15.849888\nLi Ga Ge O\n12 4 4 20\ndirect\n0.492236 0.324509 0.403187 Li\n0.492120 0.329016 0.803034 Li\n0.992120 0.670984 0.196966 Li\n0.992120 0.170984 0.303034 Li\n0.494944 0.339427 0.995464 Li\n0.994944 0.660573 0.004536 Li\n0.492120 0.829016 0.696966 Li\n0.494944 0.839427 0.504536 Li\n0.492236 0.824509 0.096813 Li\n0.992236 0.175491 0.903187 Li\n0.992236 0.675491 0.596814 Li\n0.994944 0.160573 0.495464 Li\n0.492167 0.831747 0.299455 Ga\n0.492167 0.331747 0.200545 Ga\n0.992167 0.668253 0.799455 Ga\n0.992167 0.168253 0.700545 Ga\n0.498194 0.339893 0.595928 Ge\n0.998194 0.660107 0.404072 Ge\n0.998194 0.160107 0.095928 Ge\n0.498194 0.839893 0.904073 Ge\n0.597648 0.656242 0.204231 O\n0.097648 0.343757 0.795769 O\n0.113171 0.818857 0.308029 O\n0.613171 0.181143 0.691971 O\n0.613171 0.681143 0.808029 O\n0.113171 0.318857 0.191971 O\n0.102757 0.355528 0.397971 O\n0.602757 0.644472 0.602029 O\n0.602757 0.144472 0.897972 O\n0.102757 0.855527 0.102029 O\n0.604198 0.177927 0.507037 O\n0.604198 0.677927 0.992963 O\n0.104198 0.322073 0.007037 O\n0.632563 0.177464 0.104420 O\n0.132563 0.322536 0.604420 O\n0.132563 0.822536 0.895580 O\n0.597648 0.156242 0.295769 O\n0.632563 0.677464 0.395580 O\n0.104198 0.822073 0.492963 O\n0.097648 0.843757 0.704232 O\n",
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"elements": [
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"formula_full": "Li12 Ga4 Ge4 O20",
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{
"id": "jvasp-58916",
"created_at": "2022-09-04T14:36:53.602033Z",
"updated_at": "2022-09-04T14:36:53.602053Z",
"structure_string": "Tl4 B4 S12\n1.0\n0.000000 5.793703 -0.030166\n11.824039 0.000000 0.000000\n0.000000 -2.785536 -6.299421\nTl B S\n4 4 12\ndirect\n0.279779 0.918309 0.745753 Tl\n0.220220 0.418309 0.254247 Tl\n0.720220 0.081691 0.254248 Tl\n0.779779 0.581691 0.745753 Tl\n0.363029 0.770844 0.301995 B\n0.136970 0.270844 0.698006 B\n0.636970 0.229156 0.698006 B\n0.863029 0.729156 0.301995 B\n0.791222 0.304499 0.530809 S\n0.708777 0.804499 0.469192 S\n0.174310 0.906123 0.192235 S\n0.325689 0.406123 0.807765 S\n0.825689 0.093877 0.807765 S\n0.667314 0.317996 0.946393 S\n0.332685 0.682004 0.053607 S\n0.167314 0.182004 0.946393 S\n0.291222 0.195501 0.530809 S\n0.832685 0.817996 0.053607 S\n0.674310 0.593877 0.192236 S\n0.208777 0.695501 0.469192 S\n",
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],
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{
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"created_at": "2022-09-04T14:35:42.316394Z",
"updated_at": "2022-09-04T14:35:42.316421Z",
"structure_string": "Fe4 Sb8 O16\n1.0\n5.853244 0.000000 0.000000\n0.000000 8.595106 0.000003\n0.000000 -0.000003 8.595106\nFe Sb O\n4 8 16\ndirect\n0.784415 0.000000 0.500000 Fe\n0.715584 0.500000 -0.000000 Fe\n0.215585 0.000000 0.500000 Fe\n0.284415 0.500000 -0.000000 Fe\n0.500000 0.845331 0.826616 Sb\n0.000000 0.656941 0.683033 Sb\n0.500000 0.316968 0.656941 Sb\n0.500000 0.683033 0.343059 Sb\n0.500000 0.154669 0.173384 Sb\n0.000000 0.826616 0.154669 Sb\n0.000000 0.343059 0.316967 Sb\n0.000000 0.173384 0.845331 Sb\n0.757438 0.173792 0.330369 O\n0.500000 0.088040 0.644068 O\n0.742561 0.330370 0.826209 O\n0.257439 0.669631 0.173791 O\n0.500000 0.613556 0.847959 O\n0.257439 0.330370 0.826209 O\n0.242561 0.173792 0.330369 O\n0.000000 0.644069 0.911960 O\n0.000000 0.355932 0.088040 O\n0.242561 0.826209 0.669631 O\n0.757438 0.826209 0.669631 O\n0.000000 0.847959 0.386445 O\n0.000000 0.152042 0.613555 O\n0.500000 0.386445 0.152042 O\n0.500000 0.911961 0.355932 O\n0.742561 0.669631 0.173791 O\n",
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"formula_full": "Fe4 Sb8 O16",
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{
"id": "jvasp-12542",
"created_at": "2022-09-04T14:38:36.107389Z",
"updated_at": "2022-09-04T14:38:36.107406Z",
"structure_string": "K2 Sn4 Cl10\n1.0\n7.132129 0.000000 -3.576932\n-1.793917 6.902835 -3.576932\n-0.034714 -0.044888 8.829709\nK Sn Cl\n2 4 10\ndirect\n0.250000 0.250000 0.500000 K\n0.750000 0.749999 0.500000 K\n0.329654 0.170346 0.000000 Sn\n0.170346 0.670346 -0.000000 Sn\n0.670346 0.829653 -0.000000 Sn\n0.829654 0.329654 0.000000 Sn\n0.198838 0.698837 0.723394 Cl\n0.475444 0.975444 0.276606 Cl\n0.801162 0.301162 0.276606 Cl\n0.975445 0.801161 0.276606 Cl\n0.301162 0.475444 0.276606 Cl\n0.024555 0.198838 0.723394 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 -0.000000 Cl\n0.524556 0.024555 0.723394 Cl\n0.698838 0.524555 0.723394 Cl\n",
"nsites": 16,
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{
"id": "jvasp-5815",
"created_at": "2022-09-04T14:37:55.089155Z",
"updated_at": "2022-09-04T14:37:55.089186Z",
"structure_string": "Ga2 Pd1 I8\n1.0\n7.559239 -0.027943 0.558584\n0.291948 7.162682 3.631769\n-0.059509 0.109142 8.035144\nGa Pd I\n2 1 8\ndirect\n0.658474 0.211187 0.211187 Ga\n0.341526 0.788813 0.788813 Ga\n0.000000 0.000000 0.000000 Pd\n0.144854 0.656334 0.108566 I\n0.855146 0.891434 0.343665 I\n0.344596 0.158005 0.158004 I\n0.655404 0.841995 0.841995 I\n0.144854 0.108565 0.656334 I\n0.855146 0.343666 0.891434 I\n0.682150 0.392858 0.392857 I\n0.317851 0.607142 0.607142 I\n",
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{
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"created_at": "2022-09-04T14:37:16.190470Z",
"updated_at": "2022-09-04T14:37:16.190499Z",
"structure_string": "Ba2 Cu4 Sn2 Se8\n1.0\n6.598532 0.018804 0.000000\n-3.080420 5.835409 0.000000\n0.000000 0.000000 11.212079\nBa Cu Sn Se\n2 4 2 8\ndirect\n0.632474 0.632474 0.500000 Ba\n0.632474 0.632474 0.000000 Ba\n0.446708 0.010325 0.129493 Cu\n0.446708 0.010325 0.370507 Cu\n0.010325 0.446709 0.629493 Cu\n0.010325 0.446709 0.870508 Cu\n0.077088 0.376936 0.250000 Sn\n0.376936 0.077088 0.750000 Sn\n0.323558 0.445730 0.750000 Se\n0.746012 0.963209 0.250000 Se\n0.445730 0.323558 0.250000 Se\n0.963209 0.746012 0.750000 Se\n0.643692 0.130161 0.931170 Se\n0.130162 0.643692 0.068830 Se\n0.643692 0.130161 0.568830 Se\n0.130162 0.643692 0.431170 Se\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"Sn",
"Se"
],
"chemical_system": "Ba-Cu-Se-Sn",
"density": 5.368826899623852,
"density_atomic": 0.037005167687588346,
"volume": 432.3720442257705,
"volume_molar": 16.273783193853344,
"formula_full": "Ba2 Cu4 Sn2 Se8",
"formula_reduced": "BaCu2SnSe4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 0.6173015045833333,
"spacegroup": 40
}
]
}