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{
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},
{
"id": "mp-1201141",
"created_at": "2022-09-04T14:46:25.897793Z",
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{
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"elements": [
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"formula_full": "Cs16 Mn8 Si40 O96",
"formula_reduced": "Cs2MnSi5O12",
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"updated_at": "2021-11-28T01:37:45.269000Z",
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{
"id": "mp-667353",
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"elements": [
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"updated_at": "2021-11-28T01:36:21.874000Z",
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},
{
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{
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{
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{
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"created_at": "2022-09-04T14:43:40.160391Z",
"structure_string": "Ga50 Sb50\n1.0\n13.450825 -0.535019 -0.344275\n-0.542758 14.261349 0.066570\n-0.333897 0.082909 14.221072\nGa Sb\n50 50\ndirect\n0.003463 0.219013 0.152537 Ga\n0.555642 0.409956 0.088021 Ga\n0.477195 0.090645 0.098556 Ga\n0.785202 0.815539 0.899953 Ga\n0.160489 0.313500 0.206594 Ga\n0.987392 0.525149 0.605306 Ga\n0.851254 0.640670 0.935295 Ga\n0.886694 0.668412 0.549234 Ga\n0.817401 0.319097 0.792486 Ga\n0.689453 0.245944 0.475110 Ga\n0.356194 0.564453 0.974174 Ga\n0.340491 0.050470 0.701836 Ga\n0.179210 0.549687 0.551090 Ga\n0.323762 0.934739 0.101544 Ga\n0.972845 0.637222 0.320911 Ga\n0.290695 0.760271 0.938198 Ga\n0.616388 0.158013 0.624745 Ga\n0.331151 0.173237 0.425851 Ga\n0.365968 0.896146 0.797064 Ga\n0.001432 0.924000 0.744961 Ga\n0.185635 0.638770 0.059710 Ga\n0.052076 0.796215 0.619992 Ga\n0.275473 0.439433 0.844650 Ga\n0.190865 0.295514 0.009242 Ga\n0.204887 0.290869 0.378498 Ga\n0.547270 0.972293 0.609119 Ga\n0.750914 0.400841 0.088540 Ga\n0.148681 0.878952 0.295876 Ga\n0.737631 0.331789 0.277935 Ga\n0.114539 0.366694 0.567262 Ga\n0.081990 0.546071 0.765119 Ga\n0.290183 0.543430 0.316852 Ga\n0.689172 0.942228 0.981337 Ga\n0.285174 0.077670 0.250861 Ga\n0.747228 0.110685 0.933390 Ga\n0.780551 0.179287 0.180137 Ga\n0.274667 0.771648 0.171518 Ga\n0.977707 0.855982 0.933739 Ga\n0.240632 0.462877 0.105845 Ga\n0.867906 0.330982 0.424588 Ga\n0.982572 0.022215 0.490718 Ga\n0.855980 0.513077 0.407357 Ga\n0.258474 0.087202 0.013266 Ga\n0.193968 0.760163 0.759576 Ga\n0.070347 0.140844 0.973054 Ga\n0.671308 0.509664 0.552802 Ga\n0.511902 0.068899 0.435157 Ga\n0.338346 0.233973 0.148945 Ga\n0.690024 0.013301 0.755395 Ga\n0.252451 0.827222 0.579266 Ga\n0.090389 0.037139 0.156151 Sb\n0.616021 0.803825 0.243759 Sb\n0.279934 0.595352 0.718726 Sb\n0.659565 0.002174 0.168134 Sb\n0.165521 0.708548 0.441953 Sb\n0.630985 0.494236 0.304895 Sb\n0.171696 0.933267 0.892102 Sb\n0.410857 0.145210 0.886807 Sb\n0.054448 0.676338 0.904723 Sb\n0.030095 0.481670 0.024060 Sb\n0.728364 0.066886 0.392833 Sb\n0.481715 0.916916 0.967661 Sb\n0.971620 0.825569 0.428014 Sb\n0.674179 0.763450 0.739703 Sb\n0.457025 0.948552 0.274063 Sb\n0.314193 0.435410 0.471230 Sb\n0.707173 0.664062 0.417669 Sb\n0.433809 0.527730 0.182128 Sb\n0.747168 0.476287 0.885960 Sb\n0.025204 0.223961 0.449236 Sb\n0.073307 0.369519 0.849700 Sb\n0.508908 0.652963 0.501378 Sb\n0.636705 0.213037 0.808897 Sb\n0.272908 0.318864 0.689803 Sb\n0.397584 0.327001 0.972799 Sb\n0.743360 0.738414 0.089198 Sb\n0.468763 0.735887 0.093870 Sb\n0.821675 0.075126 0.596046 Sb\n0.194379 0.153103 0.793045 Sb\n0.921853 0.070651 0.840629 Sb\n0.622822 0.560164 0.736624 Sb\n0.646836 0.882706 0.469840 Sb\n0.357868 0.726962 0.351354 Sb\n0.862072 0.576110 0.133400 Sb\n0.154852 0.995106 0.602420 Sb\n0.932139 0.081393 0.292070 Sb\n0.295098 0.970634 0.429756 Sb\n0.489412 0.228106 0.300836 Sb\n0.962894 0.218139 0.701367 Sb\n0.443595 0.796903 0.642404 Sb\n0.100111 0.495042 0.251615 Sb\n0.486869 0.680032 0.836722 Sb\n0.920260 0.894794 0.115434 Sb\n0.535120 0.375994 0.449667 Sb\n0.040203 0.739304 0.167999 Sb\n0.866511 0.264447 0.012194 Sb\n0.820652 0.845631 0.599269 Sb\n0.595219 0.595358 0.998708 Sb\n0.415123 0.203935 0.603711 Sb\n0.824678 0.395698 0.604732 Sb\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"Sb"
],
"chemical_system": "Ga-Sb",
"density": 5.840288837891433,
"density_atomic": 0.036735419304056646,
"volume": 2722.168465597373,
"volume_molar": 16.3932816722606,
"formula_full": "Ga50 Sb50",
"formula_reduced": "GaSb",
"formula_anonymous": "AB",
"energy": -354.64643152,
"energy_per_atom": -3.5464643152,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.04643152,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0068824,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.086000Z",
"spacegroup": 1
},
{
"id": "mp-1202453",
"created_at": "2022-09-04T14:43:57.346686Z",
"structure_string": "Ba24 U9 Hg9 S54\n1.0\n13.633766 -23.614376 0.000000\n13.633766 23.614376 0.000000\n0.000000 0.000000 4.227336\nBa U Hg S\n24 9 9 54\ndirect\n0.703116 0.036272 0.500000 Ba\n0.963728 0.666844 0.500000 Ba\n0.333156 0.296884 0.500000 Ba\n0.875557 0.183074 0.500000 Ba\n0.816926 0.692483 0.500000 Ba\n0.307517 0.124443 0.500000 Ba\n0.592783 0.221624 0.500000 Ba\n0.778376 0.371159 0.500000 Ba\n0.628841 0.407217 0.500000 Ba\n0.646804 0.841733 0.500000 Ba\n0.158267 0.805071 0.500000 Ba\n0.194929 0.353196 0.500000 Ba\n0.445982 0.746531 0.500000 Ba\n0.253469 0.699451 0.500000 Ba\n0.300549 0.554018 0.500000 Ba\n0.333407 0.964888 0.500000 Ba\n0.035112 0.368520 0.500000 Ba\n0.631480 0.666593 0.500000 Ba\n0.981880 0.088234 0.500000 Ba\n0.911766 0.893645 0.500000 Ba\n0.106355 0.018120 0.500000 Ba\n0.526917 0.025345 0.500000 Ba\n0.974655 0.501572 0.500000 Ba\n0.498428 0.473083 0.500000 Ba\n0.732360 0.200125 0.000000 U\n0.799875 0.532235 0.000000 U\n0.467765 0.267640 0.000000 U\n0.811044 0.969765 0.000000 U\n0.030235 0.841280 0.000000 U\n0.158720 0.188956 0.000000 U\n0.389617 0.858999 0.000000 U\n0.141001 0.530619 0.000000 U\n0.469381 0.610383 0.000000 U\n0.444233 0.103221 0.000000 Hg\n0.896779 0.341012 0.000000 Hg\n0.658988 0.555767 0.000000 Hg\n0.562211 0.906055 0.000000 Hg\n0.093945 0.656156 0.000000 Hg\n0.343844 0.437789 0.000000 Hg\n0.035604 0.241942 0.000000 Hg\n0.758058 0.793662 0.000000 Hg\n0.206338 0.964396 0.000000 Hg\n0.696744 0.272116 0.000000 S\n0.727884 0.424628 0.000000 S\n0.575372 0.303256 0.000000 S\n0.774863 0.132389 0.000000 S\n0.867611 0.642474 0.000000 S\n0.357526 0.225137 0.000000 S\n0.800282 0.256474 0.500000 S\n0.743526 0.543808 0.500000 S\n0.456192 0.199718 0.500000 S\n0.666153 0.143996 0.500000 S\n0.856004 0.522157 0.500000 S\n0.477843 0.333847 0.500000 S\n0.705644 0.945897 0.000000 S\n0.054103 0.759748 0.000000 S\n0.240252 0.294356 0.000000 S\n0.913293 0.986576 0.000000 S\n0.013424 0.926717 0.000000 S\n0.073283 0.086707 0.000000 S\n0.788124 0.897992 0.500000 S\n0.102008 0.890132 0.500000 S\n0.109868 0.211876 0.500000 S\n0.832918 0.039876 0.500000 S\n0.960124 0.793043 0.500000 S\n0.206957 0.167082 0.500000 S\n0.421716 0.966470 0.000000 S\n0.033530 0.455246 0.000000 S\n0.544754 0.578284 0.000000 S\n0.359193 0.753692 0.000000 S\n0.246308 0.605501 0.000000 S\n0.394499 0.640807 0.000000 S\n0.320444 0.841036 0.500000 S\n0.158964 0.479407 0.500000 S\n0.520593 0.679556 0.500000 S\n0.459664 0.877853 0.500000 S\n0.122147 0.581811 0.500000 S\n0.418189 0.540336 0.500000 S\n0.538682 0.122001 0.000000 S\n0.877999 0.416682 0.000000 S\n0.583318 0.461318 0.000000 S\n0.344170 0.059773 0.000000 S\n0.940227 0.284396 0.000000 S\n0.715604 0.655830 0.000000 S\n0.601675 0.005463 0.000000 S\n0.994537 0.596212 0.000000 S\n0.403788 0.398325 0.000000 S\n0.546136 0.812547 0.000000 S\n0.187453 0.733589 0.000000 S\n0.266411 0.453864 0.000000 S\n0.103721 0.339583 0.000000 S\n0.660417 0.764138 0.000000 S\n0.235862 0.896279 0.000000 S\n0.950488 0.154413 0.000000 S\n0.845587 0.796076 0.000000 S\n0.203924 0.049512 0.000000 S\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Ba",
"U",
"Hg",
"S"
],
"chemical_system": "Ba-Hg-S-U",
"density": 5.475086769344452,
"density_atomic": 0.03526810778997025,
"volume": 2722.0059712787042,
"volume_molar": 17.075315738125912,
"formula_full": "Ba24 U9 Hg9 S54",
"formula_reduced": "Ba8U3(HgS6)3",
"formula_anonymous": "A3B3C8D18",
"energy": -551.91971199,
"energy_per_atom": -5.7491636665625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -524.75771199,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0339367,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.820000Z",
"spacegroup": 174
}
]
}