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{
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"results": [
{
"id": "mp-29708",
"created_at": "2022-09-04T14:48:24.947115Z",
"structure_string": "Hf2 Te16 Cl12\n1.0\n7.323272 0.000000 0.000000\n-0.575389 8.986025 0.000000\n-2.982615 -4.296461 16.173074\nHf Te Cl\n2 16 12\ndirect\n0.000000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.540657 0.713146 0.598396 Te\n0.235038 0.666320 0.670338 Te\n0.764962 0.333680 0.329662 Te\n0.209886 0.447931 0.221869 Te\n0.548896 0.276145 0.173911 Te\n0.451104 0.723855 0.826089 Te\n0.646724 0.427973 0.609082 Te\n0.353276 0.572027 0.390918 Te\n0.790114 0.552069 0.778131 Te\n0.714868 0.499887 0.111468 Te\n0.714975 0.296466 0.837013 Te\n0.285025 0.703534 0.162987 Te\n0.341291 0.251206 0.768387 Te\n0.658709 0.748794 0.231613 Te\n0.285132 0.500113 0.888532 Te\n0.459343 0.286854 0.401604 Te\n0.904278 0.113524 0.630765 Cl\n0.095722 0.886476 0.369235 Cl\n0.675738 0.984156 0.424543 Cl\n0.324262 0.015844 0.575457 Cl\n0.930940 0.737480 0.517799 Cl\n0.069060 0.262520 0.482201 Cl\n0.995129 0.938536 0.851585 Cl\n0.004871 0.061464 0.148415 Cl\n0.698030 0.106295 0.976089 Cl\n0.301970 0.893705 0.023911 Cl\n0.835030 0.741256 0.984665 Cl\n0.164970 0.258744 0.015335 Cl\n",
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"spacegroup": 2
},
{
"id": "mp-1213461",
"created_at": "2022-09-04T14:39:11.814814Z",
"structure_string": "La8 Ni2\n1.0\n-5.618793 -5.618793 0.000000\n-5.618793 0.000000 -5.618793\n0.000000 -5.618793 -5.618793\nLa Ni\n8 2\ndirect\n0.614665 0.614665 0.614665 La\n0.156004 0.614665 0.614665 La\n0.614665 0.156004 0.614665 La\n0.593996 0.135335 0.135335 La\n0.135335 0.135335 0.135335 La\n0.614665 0.614665 0.156004 La\n0.135335 0.593996 0.135335 La\n0.135335 0.135335 0.593996 La\n0.000000 0.000000 0.000000 Ni\n0.750000 0.750000 0.750000 Ni\n",
"nsites": 10,
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"Ni"
],
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"density": 5.750575598003709,
"density_atomic": 0.028186484075544374,
"volume": 354.7799708966315,
"volume_molar": 21.365349235682185,
"formula_full": "La8 Ni2",
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"updated_at": "2021-11-28T01:34:37.269000Z",
"spacegroup": 227
},
{
"id": "mp-1112760",
"created_at": "2022-09-04T14:42:06.510684Z",
"structure_string": "Cs2 K1 Lu1 Cl6\n1.0\n0.000000 5.618818 5.618818\n5.618818 0.000000 5.618818\n5.618818 5.618818 0.000000\nCs K Lu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Lu\n0.769894 0.230106 0.230106 Cl\n0.230106 0.230106 0.769894 Cl\n0.230106 0.769894 0.769894 Cl\n0.230106 0.769894 0.230106 Cl\n0.769894 0.230106 0.769894 Cl\n0.769894 0.769894 0.230106 Cl\n",
"nsites": 10,
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"elements": [
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"K",
"Lu",
"Cl"
],
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"density": 3.2416271375313537,
"density_atomic": 0.028186107843941953,
"volume": 354.7847065429185,
"volume_molar": 21.365634422967485,
"formula_full": "Cs2 K1 Lu1 Cl6",
"formula_reduced": "Cs2KLuCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.75008922,
"energy_per_atom": -4.375008922,
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"updated_at": "2021-11-28T01:35:34.999000Z",
"spacegroup": 225
},
{
"id": "mp-28840",
"created_at": "2022-09-04T14:42:19.552290Z",
"structure_string": "Y32 Ru8 I40\n1.0\n12.435596 0.000000 0.000000\n0.000000 12.435596 0.000000\n0.000000 0.000000 18.355220\nY Ru I\n32 8 40\ndirect\n0.887372 0.112628 0.217955 Y\n0.387372 0.387372 0.717955 Y\n0.612628 0.612628 0.717955 Y\n0.887372 0.887372 0.782045 Y\n0.112628 0.112628 0.782045 Y\n0.112628 0.887372 0.217955 Y\n0.612628 0.387372 0.282045 Y\n0.387372 0.612628 0.282045 Y\n0.377604 0.622396 0.584488 Y\n0.877604 0.877604 0.084488 Y\n0.122396 0.122396 0.084488 Y\n0.377604 0.377604 0.415512 Y\n0.622396 0.622396 0.415512 Y\n0.622396 0.377604 0.584488 Y\n0.122396 0.877604 0.915512 Y\n0.877604 0.122396 0.915512 Y\n0.680025 0.114847 0.075260 Y\n0.385153 0.180025 0.575260 Y\n0.614847 0.819975 0.575260 Y\n0.680025 0.885153 0.924740 Y\n0.319975 0.114847 0.924740 Y\n0.319975 0.885153 0.075260 Y\n0.614847 0.180025 0.424740 Y\n0.385153 0.819975 0.424740 Y\n0.819975 0.385153 0.424740 Y\n0.114847 0.319975 0.924740 Y\n0.885153 0.680025 0.924740 Y\n0.819975 0.614847 0.575260 Y\n0.180025 0.385153 0.575260 Y\n0.180025 0.614847 0.424740 Y\n0.885153 0.319975 0.075260 Y\n0.114847 0.680025 0.075260 Y\n0.895831 0.104169 0.070364 Ru\n0.395831 0.395831 0.570364 Ru\n0.604169 0.604169 0.570364 Ru\n0.895831 0.895831 0.929636 Ru\n0.104169 0.104169 0.929636 Ru\n0.104169 0.895831 0.070364 Ru\n0.604169 0.395831 0.429636 Ru\n0.395831 0.604169 0.429636 Ru\n0.605587 0.872509 0.088641 I\n0.627491 0.105587 0.588641 I\n0.372509 0.894413 0.588641 I\n0.605587 0.127491 0.911359 I\n0.394413 0.872509 0.911359 I\n0.394413 0.127491 0.088641 I\n0.372509 0.105587 0.411359 I\n0.627491 0.894413 0.411359 I\n0.894413 0.627491 0.411359 I\n0.872509 0.394413 0.911359 I\n0.127491 0.605587 0.911359 I\n0.894413 0.372509 0.588641 I\n0.105587 0.627491 0.588641 I\n0.105587 0.372509 0.411359 I\n0.127491 0.394413 0.088641 I\n0.872509 0.605587 0.088641 I\n0.638005 0.361995 0.090481 I\n0.138005 0.138005 0.590481 I\n0.861995 0.861995 0.590481 I\n0.638005 0.638005 0.909519 I\n0.361995 0.361995 0.909519 I\n0.361995 0.638005 0.090481 I\n0.861995 0.138005 0.409519 I\n0.138005 0.861995 0.409519 I\n0.369717 0.630283 0.760949 I\n0.869717 0.869717 0.260949 I\n0.130283 0.130283 0.260949 I\n0.369717 0.369717 0.239051 I\n0.630283 0.630283 0.239051 I\n0.630283 0.369717 0.760949 I\n0.130283 0.869717 0.739051 I\n0.869717 0.130283 0.739051 I\n0.629888 0.129888 0.250000 I\n0.370112 0.129888 0.750000 I\n0.629888 0.870112 0.750000 I\n0.370112 0.870112 0.250000 I\n0.870112 0.370112 0.250000 I\n0.129888 0.370112 0.750000 I\n0.870112 0.629888 0.750000 I\n0.129888 0.629888 0.250000 I\n",
"nsites": 80,
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"elements": [
"Y",
"Ru",
"I"
],
"chemical_system": "I-Ru-Y",
"density": 5.106894744940003,
"density_atomic": 0.02818364655308639,
"volume": 2838.5255204401224,
"volume_molar": 21.36750029367834,
"formula_full": "Y32 Ru8 I40",
"formula_reduced": "Y4RuI5",
"formula_anonymous": "AB4C5",
"energy": -445.42255148,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:42.564000Z",
"spacegroup": 134
},
{
"id": "mp-1106025",
"created_at": "2022-09-04T14:46:17.802493Z",
"structure_string": "Bi6 Te10 Pb1\n1.0\n-2.254704 -3.905262 0.000000\n2.254704 -3.905262 0.000000\n0.000000 -2.603508 34.254241\nBi Te Pb\n6 10 1\ndirect\n0.294628 0.294628 0.116116 Bi\n0.705372 0.705372 0.883884 Bi\n0.235419 0.235419 0.293743 Bi\n0.764581 0.764581 0.706257 Bi\n0.470250 0.470250 0.589251 Bi\n0.529750 0.529750 0.410749 Bi\n0.352488 0.352488 0.942535 Te\n0.647512 0.647512 0.057465 Te\n0.054609 0.054609 0.836173 Te\n0.945391 0.945391 0.163827 Te\n0.414966 0.414966 0.755102 Te\n0.585034 0.585034 0.244898 Te\n0.117382 0.117382 0.647853 Te\n0.882618 0.882618 0.352147 Te\n0.180066 0.180066 0.459803 Te\n0.819934 0.819934 0.540197 Te\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Bi",
"Te",
"Pb"
],
"chemical_system": "Bi-Pb-Te",
"density": 7.53447357522181,
"density_atomic": 0.028181549355212256,
"volume": 603.2315606826564,
"volume_molar": 21.369090407679053,
"formula_full": "Bi6 Te10 Pb1",
"formula_reduced": "Bi6Te10Pb",
"formula_anonymous": "AB6C10",
"energy": -66.9475023,
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"total_magnetization": 7.4e-05,
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"updated_at": "2021-11-28T01:37:28.899000Z",
"spacegroup": 166
},
{
"id": "mp-1210192",
"created_at": "2022-09-04T14:46:27.265559Z",
"structure_string": "Na4 Fe4 Br16\n1.0\n7.681931 0.000000 0.000000\n0.000000 7.759738 0.000000\n0.000000 0.000000 14.286872\nNa Fe Br\n4 4 16\ndirect\n0.550785 0.750000 0.848743 Na\n0.449215 0.250000 0.151257 Na\n0.050785 0.250000 0.651257 Na\n0.949215 0.750000 0.348743 Na\n0.797224 0.750000 0.602456 Fe\n0.202776 0.250000 0.397544 Fe\n0.297224 0.250000 0.897544 Fe\n0.702776 0.750000 0.102456 Fe\n0.091360 0.750000 0.555750 Br\n0.908640 0.250000 0.444250 Br\n0.591360 0.250000 0.944250 Br\n0.408640 0.750000 0.055750 Br\n0.736217 0.504978 0.696375 Br\n0.263783 0.495022 0.303625 Br\n0.236217 0.495022 0.803625 Br\n0.263783 0.004978 0.303625 Br\n0.763783 0.504978 0.196375 Br\n0.736217 0.995022 0.696375 Br\n0.763783 0.995022 0.196375 Br\n0.236217 0.004978 0.803625 Br\n0.874640 0.750000 0.966842 Br\n0.125360 0.250000 0.033158 Br\n0.374640 0.250000 0.533158 Br\n0.625360 0.750000 0.466842 Br\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.1076288507246304,
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"volume": 851.6371809998899,
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"formula_full": "Na4 Fe4 Br16",
"formula_reduced": "NaFeBr4",
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"spacegroup": 62
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{
"id": "mp-1222019",
"created_at": "2022-09-04T14:41:25.252597Z",
"structure_string": "Mg1 Cd1 Te2\n1.0\n7.690767 -2.326170 0.000000\n7.690767 2.326170 0.000000\n6.987187 0.000000 3.967137\nMg Cd Te\n1 1 2\ndirect\n0.499483 0.499483 0.499483 Mg\n0.000329 0.000329 0.000329 Cd\n0.126747 0.126747 0.126747 Te\n0.623440 0.623440 0.623440 Te\n",
"nsites": 4,
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],
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"volume": 141.9444115705657,
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"formula_full": "Mg1 Cd1 Te2",
"formula_reduced": "MgCdTe2",
"formula_anonymous": "ABC2",
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"spacegroup": 160
},
{
"id": "mp-1211909",
"created_at": "2022-09-04T14:39:43.926556Z",
"structure_string": "K4 Mo2 Br8\n1.0\n0.000000 0.000000 8.410681\n-5.434774 5.434774 4.205340\n-5.434774 -5.434774 4.205340\nK Mo Br\n4 2 8\ndirect\n0.267620 0.000000 0.464761 K\n0.732380 0.000000 0.535239 K\n0.732380 0.535239 0.000000 K\n0.267620 0.464761 0.000000 K\n0.133885 0.000000 0.000000 Mo\n0.866115 0.000000 0.000000 Mo\n0.217867 0.231717 0.768283 Br\n0.782133 0.768283 0.231717 Br\n0.217867 0.768283 0.231717 Br\n0.986150 0.231717 0.231717 Br\n0.782133 0.231717 0.768283 Br\n0.013850 0.768283 0.768283 Br\n0.449584 0.768283 0.768283 Br\n0.550416 0.231717 0.231717 Br\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Br-K-Mo",
"density": 3.3003830916451573,
"density_atomic": 0.028177593561382233,
"volume": 496.8486740893014,
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"formula_full": "K4 Mo2 Br8",
"formula_reduced": "K2MoBr4",
"formula_anonymous": "AB2C4",
"energy": -60.26688475,
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"updated_at": "2021-11-28T01:34:36.998000Z",
"spacegroup": 139
},
{
"id": "mp-1110900",
"created_at": "2022-09-04T14:41:03.141544Z",
"structure_string": "K2 Li1 Pr1 Br6\n1.0\n0.000000 5.619430 5.619430\n5.619430 0.000000 5.619430\n5.619430 5.619430 0.000000\nK Li Pr Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pr\n0.742672 0.257328 0.257328 Br\n0.257328 0.257328 0.742672 Br\n0.257328 0.742672 0.742672 Br\n0.257328 0.742672 0.257328 Br\n0.742672 0.257328 0.742672 Br\n0.742672 0.742672 0.257328 Br\n",
"nsites": 10,
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"elements": [
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"Li",
"Pr",
"Br"
],
"chemical_system": "Br-K-Li-Pr",
"density": 3.300808988367367,
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"volume": 354.9006483072577,
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"formula_full": "K2 Li1 Pr1 Br6",
"formula_reduced": "K2LiPrBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.36621742,
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{
"id": "mp-680053",
"created_at": "2022-09-04T14:39:29.003791Z",
"structure_string": "Bi96 Ru12 Br80\n1.0\n14.184137 0.000000 0.000000\n0.000000 14.182394 0.000000\n0.000000 0.000000 33.167627\nBi Ru Br\n96 12 80\ndirect\n0.090300 0.845930 0.749590 Bi\n0.299998 0.398179 0.639871 Bi\n0.846403 0.090180 0.249463 Bi\n0.590540 0.153755 0.250465 Bi\n0.182174 0.397489 0.557129 Bi\n0.693891 0.911315 0.541225 Bi\n0.749798 0.249328 0.830908 Bi\n0.909460 0.153755 0.750465 Bi\n0.249956 0.249937 0.788153 Bi\n0.210096 0.789990 0.999934 Bi\n0.193891 0.411315 0.958775 Bi\n0.250202 0.749328 0.169092 Bi\n0.789904 0.289990 0.000066 Bi\n0.389612 0.315989 0.358267 Bi\n0.315902 0.102247 0.557412 Bi\n0.104848 0.199939 0.140031 Bi\n0.604848 0.699939 0.359969 Bi\n0.196871 0.104909 0.639973 Bi\n0.601860 0.803194 0.860139 Bi\n0.587101 0.806331 0.041762 Bi\n0.682174 0.897489 0.942871 Bi\n0.890162 0.685131 0.641610 Bi\n0.102766 0.182454 0.557176 Bi\n0.249564 0.750022 0.830958 Bi\n0.395152 0.199939 0.640031 Bi\n0.307901 0.088110 0.958467 Bi\n0.109838 0.185131 0.358390 Bi\n0.750044 0.749937 0.211847 Bi\n0.696871 0.604909 0.860027 Bi\n0.895152 0.699939 0.859969 Bi\n0.200002 0.398179 0.139871 Bi\n0.184098 0.102247 0.057412 Bi\n0.807901 0.588110 0.541533 Bi\n0.654264 0.409395 0.249595 Bi\n0.250436 0.750022 0.330958 Bi\n0.806109 0.911315 0.041225 Bi\n0.684512 0.890320 0.141887 Bi\n0.845736 0.409395 0.749595 Bi\n0.390162 0.185131 0.858390 Bi\n0.154264 0.909395 0.250405 Bi\n0.089949 0.192211 0.958963 Bi\n0.750202 0.249328 0.330908 Bi\n0.817826 0.897489 0.442871 Bi\n0.602140 0.815969 0.442616 Bi\n0.610388 0.815989 0.641733 Bi\n0.110388 0.315989 0.858267 Bi\n0.306109 0.411315 0.458775 Bi\n0.410051 0.192211 0.458963 Bi\n0.315488 0.390320 0.858113 Bi\n0.101860 0.303194 0.639861 Bi\n0.315321 0.110482 0.358434 Bi\n0.153597 0.590180 0.750537 Bi\n0.345736 0.909395 0.750405 Bi\n0.799998 0.898179 0.860129 Bi\n0.303129 0.104909 0.139973 Bi\n0.692099 0.588110 0.041533 Bi\n0.289904 0.789990 0.499934 Bi\n0.684679 0.610483 0.641566 Bi\n0.397234 0.182454 0.057176 Bi\n0.653597 0.090180 0.749463 Bi\n0.700002 0.898179 0.360129 Bi\n0.409460 0.653755 0.749535 Bi\n0.749956 0.749937 0.711847 Bi\n0.889612 0.815989 0.141733 Bi\n0.912899 0.806331 0.541762 Bi\n0.087101 0.306331 0.458238 Bi\n0.803129 0.604909 0.360027 Bi\n0.409700 0.845930 0.249590 Bi\n0.750436 0.250022 0.169042 Bi\n0.250044 0.249937 0.288153 Bi\n0.102140 0.315969 0.057384 Bi\n0.397860 0.315969 0.557384 Bi\n0.909700 0.345930 0.250410 Bi\n0.684098 0.602247 0.442588 Bi\n0.815488 0.890320 0.641887 Bi\n0.398140 0.303194 0.139861 Bi\n0.249798 0.749328 0.669092 Bi\n0.898140 0.803194 0.360139 Bi\n0.589949 0.692211 0.541037 Bi\n0.346403 0.590180 0.250537 Bi\n0.910051 0.692211 0.041037 Bi\n0.090540 0.653755 0.249535 Bi\n0.815902 0.602247 0.942588 Bi\n0.317826 0.397489 0.057129 Bi\n0.815321 0.610483 0.141566 Bi\n0.602766 0.682454 0.942824 Bi\n0.749564 0.250022 0.669042 Bi\n0.590300 0.345930 0.750410 Bi\n0.897234 0.682454 0.442824 Bi\n0.609838 0.685131 0.141610 Bi\n0.897860 0.815969 0.942616 Bi\n0.412899 0.306331 0.958238 Bi\n0.184512 0.390320 0.358113 Bi\n0.192099 0.088110 0.458467 Bi\n0.710096 0.289990 0.500066 Bi\n0.184679 0.110482 0.858434 Bi\n0.250229 0.250106 0.417050 Ru\n0.750229 0.750106 0.082950 Ru\n0.250191 0.249868 0.004660 Ru\n0.249809 0.249868 0.504660 Ru\n0.749971 0.249739 0.249979 Ru\n0.249771 0.250106 0.917050 Ru\n0.749809 0.749868 0.995340 Ru\n0.249971 0.749739 0.250021 Ru\n0.749771 0.750106 0.582950 Ru\n0.250029 0.749739 0.750021 Ru\n0.750191 0.749868 0.495340 Ru\n0.750029 0.249739 0.749979 Ru\n0.823332 0.550368 0.257544 Br\n0.979700 0.370878 0.952337 Br\n0.374719 0.509786 0.951517 Br\n0.990090 0.121409 0.451123 Br\n0.571262 0.368485 0.660056 Br\n0.949743 0.676827 0.757179 Br\n0.568997 0.137000 0.342926 Br\n0.124797 0.979649 0.952233 Br\n0.550257 0.676827 0.257179 Br\n0.363409 0.568375 0.341690 Br\n0.479700 0.870878 0.547663 Br\n0.949852 0.823317 0.257537 Br\n0.520300 0.370878 0.452336 Br\n0.449743 0.176827 0.742821 Br\n0.067751 0.861696 0.658614 Br\n0.130613 0.571008 0.660032 Br\n0.509910 0.121409 0.951123 Br\n0.550148 0.823317 0.757537 Br\n0.677522 0.411292 0.950052 Br\n0.429367 0.631206 0.839731 Br\n0.676668 0.550368 0.757544 Br\n0.071262 0.868485 0.839944 Br\n0.630613 0.071008 0.839968 Br\n0.932249 0.361696 0.341386 Br\n0.068997 0.637000 0.157074 Br\n0.323339 0.449990 0.742843 Br\n0.361304 0.931613 0.842795 Br\n0.780179 0.137830 0.950343 Br\n0.676661 0.949990 0.257157 Br\n0.570633 0.131206 0.160269 Br\n0.177522 0.911292 0.549948 Br\n0.428738 0.868485 0.339944 Br\n0.567751 0.361696 0.841386 Br\n0.009910 0.621409 0.548877 Br\n0.070633 0.631206 0.339731 Br\n0.449852 0.323317 0.242463 Br\n0.490090 0.621409 0.048877 Br\n0.861304 0.431613 0.657205 Br\n0.322478 0.911292 0.049948 Br\n0.136591 0.568375 0.841690 Br\n0.632172 0.429192 0.339772 Br\n0.137927 0.780295 0.450144 Br\n0.863409 0.068375 0.158310 Br\n0.869387 0.071008 0.339968 Br\n0.588160 0.178625 0.549928 Br\n0.625281 0.009786 0.048483 Br\n0.862073 0.280295 0.549856 Br\n0.050257 0.176827 0.242821 Br\n0.088160 0.678625 0.950072 Br\n0.624797 0.479649 0.547767 Br\n0.431003 0.637000 0.657074 Br\n0.176668 0.050368 0.742456 Br\n0.432249 0.861696 0.158614 Br\n0.911840 0.178625 0.049928 Br\n0.375203 0.979649 0.452233 Br\n0.280179 0.637830 0.549657 Br\n0.822478 0.411292 0.450052 Br\n0.125281 0.509786 0.451517 Br\n0.369387 0.571008 0.160032 Br\n0.637927 0.280295 0.049856 Br\n0.875203 0.479649 0.047767 Br\n0.931003 0.137000 0.842926 Br\n0.411840 0.678625 0.450072 Br\n0.636591 0.068375 0.658310 Br\n0.928738 0.368485 0.160056 Br\n0.176661 0.449990 0.242843 Br\n0.132172 0.929192 0.160228 Br\n0.138696 0.931613 0.342795 Br\n0.367828 0.929192 0.660228 Br\n0.719821 0.137830 0.450343 Br\n0.874719 0.009786 0.548483 Br\n0.050148 0.323317 0.742463 Br\n0.362073 0.780295 0.950144 Br\n0.823339 0.949990 0.757157 Br\n0.219821 0.637830 0.049657 Br\n0.020300 0.870878 0.047663 Br\n0.867828 0.429192 0.839772 Br\n0.323332 0.050368 0.242456 Br\n0.638696 0.431613 0.157205 Br\n0.929367 0.131206 0.660269 Br\n",
"nsites": 188,
"nelements": 3,
"elements": [
"Bi",
"Ru",
"Br"
],
"chemical_system": "Bi-Br-Ru",
"density": 6.885709133400088,
"density_atomic": 0.028176755592409827,
"volume": 6672.166331692315,
"volume_molar": 21.372725969991475,
"formula_full": "Bi96 Ru12 Br80",
"formula_reduced": "Bi24Ru3Br20",
"formula_anonymous": "A3B20C24",
"energy": -738.14213094,
"energy_per_atom": -3.926287930531915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -695.42213094,
"band_gap": 0.7835999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.15e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.091000Z",
"spacegroup": 33
},
{
"id": "mp-1186713",
"created_at": "2022-09-04T14:43:53.686225Z",
"structure_string": "Pr6 Dy2\n1.0\n3.686200 -6.384685 0.000000\n3.686200 6.384685 0.000000\n0.000000 0.000000 6.032070\nPr Dy\n6 2\ndirect\n0.167487 0.334973 0.250000 Pr\n0.665027 0.832513 0.250000 Pr\n0.167487 0.832513 0.250000 Pr\n0.832513 0.665027 0.750000 Pr\n0.334973 0.167487 0.750000 Pr\n0.832513 0.167487 0.750000 Pr\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pr",
"Dy"
],
"chemical_system": "Dy-Pr",
"density": 6.845193094202542,
"density_atomic": 0.028175734637141854,
"volume": 283.9322595498266,
"volume_molar": 21.373500416423873,
"formula_full": "Pr6 Dy2",
"formula_reduced": "Pr3Dy",
"formula_anonymous": "AB3",
"energy": -37.65601203,
"energy_per_atom": -4.70700150375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.65601203,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0011657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.930000Z",
"spacegroup": 194
},
{
"id": "mp-1038760",
"created_at": "2022-09-04T14:44:01.142414Z",
"structure_string": "Ca8 Mg4\n1.0\n5.875340 0.000000 0.000000\n0.000000 3.771223 0.000000\n0.000000 0.000000 19.221805\nCa Mg\n8 4\ndirect\n0.000000 0.000000 0.997498 Ca\n0.000000 0.500000 0.169342 Ca\n0.000000 0.000000 0.334241 Ca\n0.500000 0.500000 0.055194 Ca\n0.000000 0.500000 0.497498 Ca\n0.000000 0.000000 0.669342 Ca\n0.000000 0.500000 0.834241 Ca\n0.500000 -0.000000 0.555194 Ca\n0.500000 0.500000 0.387596 Mg\n0.500000 0.000000 0.222797 Mg\n0.500000 0.000000 0.887596 Mg\n0.500000 0.500000 0.722797 Mg\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.6291230293598356,
"density_atomic": 0.028175514885611708,
"volume": 425.9017110678605,
"volume_molar": 21.37366711646255,
"formula_full": "Ca8 Mg4",
"formula_reduced": "Ca2Mg",
"formula_anonymous": "AB2",
"energy": -21.98436338,
"energy_per_atom": -1.8320302816666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -21.98436338,
"band_gap": 0.4273999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.24e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.378000Z",
"spacegroup": 38
}
]
}