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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=4058",
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"results": [
{
"id": "jvasp-62045",
"created_at": "2022-09-04T14:35:58.689832Z",
"updated_at": "2022-09-04T14:35:58.689855Z",
"structure_string": "Au4 Br4\n1.0\n-3.556681 3.556681 4.550173\n3.556681 -3.556681 4.550173\n3.556681 3.556681 -4.550173\nAu Br\n4 4\ndirect\n0.000000 0.000000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.000000 0.000000 0.500000 Au\n0.500000 -0.000000 0.000000 Au\n0.183779 0.433779 0.250000 Br\n0.433779 0.183779 0.750000 Br\n0.816220 0.566221 0.750000 Br\n0.566221 0.816220 0.250000 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Br"
],
"chemical_system": "Au-Br",
"density": 7.98744998602285,
"density_atomic": 0.03474659536377989,
"volume": 230.23838497682738,
"volume_molar": 17.33159953356905,
"formula_full": "Au4 Br4",
"formula_reduced": "AuBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.0793208374999999,
"spacegroup": 141
},
{
"id": "jvasp-31901",
"created_at": "2022-09-04T14:38:15.703760Z",
"updated_at": "2022-09-04T14:38:15.703801Z",
"structure_string": "Sb1 I3 Br2 Cl6\n1.0\n7.146852 -0.032621 0.857734\n1.059731 7.154389 0.286108\n-0.003664 0.053322 7.707742\nSb I Br Cl\n1 3 2 6\ndirect\n0.000000 0.500000 0.500000 Sb\n0.336375 0.771364 0.825302 I\n0.000000 0.000000 0.000000 I\n0.663625 0.228636 0.174697 I\n0.513408 0.747676 0.093491 Br\n0.486593 0.252324 0.906509 Br\n0.840421 0.218313 0.500056 Cl\n0.903117 0.526845 0.805713 Cl\n0.159579 0.781687 0.499943 Cl\n0.288695 0.298892 0.557616 Cl\n0.711305 0.701108 0.442384 Cl\n0.096884 0.473155 0.194286 Cl\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Sb",
"I",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-I-Sb",
"density": 3.6846031928329035,
"density_atomic": 0.030430922114089123,
"volume": 394.3357337319777,
"volume_molar": 19.789544126932082,
"formula_full": "Sb1 I3 Br2 Cl6",
"formula_reduced": "SbI3(BrCl3)2",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 0.0792881283333333,
"spacegroup": 2
},
{
"id": "jvasp-90776",
"created_at": "2022-09-04T14:36:17.437548Z",
"updated_at": "2022-09-04T14:36:17.437566Z",
"structure_string": "Sr6 Mg2\n1.0\n5.548123 0.000000 -0.000000\n0.000000 5.548123 0.000000\n0.000000 0.000000 11.372119\nSr Mg\n6 2\ndirect\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.250000 Sr\n0.000000 0.500000 0.250000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.750000 Sr\n0.500000 0.000000 0.750000 Sr\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sr",
"Mg"
],
"chemical_system": "Mg-Sr",
"density": 2.7244387124911267,
"density_atomic": 0.022853695156839625,
"volume": 350.05280087521294,
"volume_molar": 26.350840503784795,
"formula_full": "Sr6 Mg2",
"formula_reduced": "Sr3Mg",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0792486764705882,
"spacegroup": 139
},
{
"id": "jvasp-119933",
"created_at": "2022-09-04T14:38:53.225935Z",
"updated_at": "2022-09-04T14:38:53.225969Z",
"structure_string": "Ba1 Ca1 Br1\n1.0\n6.074302 0.000000 0.000000\n-3.037151 5.260500 -0.000000\n-0.000000 0.000000 3.729134\nBa Ca Br\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.000000 Ca\n0.333333 0.666666 0.000000 Br\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"Br"
],
"chemical_system": "Ba-Br-Ca",
"density": 3.585689504553057,
"density_atomic": 0.025176181469208737,
"volume": 119.16024690515893,
"volume_molar": 23.91999266197405,
"formula_full": "Ba1 Ca1 Br1",
"formula_reduced": "BaCaBr",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0792066666666665,
"spacegroup": 187
},
{
"id": "jvasp-117556",
"created_at": "2022-09-04T14:38:35.708102Z",
"updated_at": "2022-09-04T14:38:35.708122Z",
"structure_string": "Ba1 Sb1 Cl2\n1.0\n3.936649 0.000000 0.000000\n0.000000 5.476856 0.000000\n0.000000 0.000000 5.981374\nBa Sb Cl\n1 1 2\ndirect\n0.500000 0.500000 0.750567 Ba\n0.000000 0.000000 0.538183 Sb\n0.000000 0.000000 0.966645 Cl\n0.500000 0.500000 0.244601 Cl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Sb",
"Cl"
],
"chemical_system": "Ba-Cl-Sb",
"density": 4.249079434070732,
"density_atomic": 0.031017087588206958,
"volume": 128.9611730509748,
"volume_molar": 19.415558417192223,
"formula_full": "Ba1 Sb1 Cl2",
"formula_reduced": "BaSbCl2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.07901255125,
"spacegroup": 25
},
{
"id": "jvasp-64219",
"created_at": "2022-09-04T14:36:12.081557Z",
"updated_at": "2022-09-04T14:36:12.081585Z",
"structure_string": "Ba4 Sc1 Hg1\n1.0\n0.000000 5.104469 5.104469\n5.104469 -0.000000 5.104469\n5.104469 5.104469 -0.000000\nBa Sc Hg\n4 1 1\ndirect\n0.125654 0.624782 0.624782 Ba\n0.624782 0.624782 0.624782 Ba\n0.624782 0.125654 0.624782 Ba\n0.624782 0.624782 0.125654 Ba\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Hg\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Sc",
"Hg"
],
"chemical_system": "Ba-Hg-Sc",
"density": 4.961976531826233,
"density_atomic": 0.022556387292059284,
"volume": 266.000043460516,
"volume_molar": 26.698161731422413,
"formula_full": "Ba4 Sc1 Hg1",
"formula_reduced": "Ba4ScHg",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0789872883333332,
"spacegroup": 216
},
{
"id": "jvasp-118690",
"created_at": "2022-09-04T14:38:52.813969Z",
"updated_at": "2022-09-04T14:38:52.813995Z",
"structure_string": "Mg2 Cl2\n1.0\n3.265189 0.000000 0.000000\n0.000000 3.265189 0.000000\n-0.000000 0.000000 8.036400\nMg Cl\n2 2\ndirect\n0.000000 0.000000 0.844736 Mg\n0.500000 0.500000 0.155264 Mg\n0.000000 0.000000 0.322086 Cl\n0.500000 0.500000 0.677914 Cl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Cl"
],
"chemical_system": "Cl-Mg",
"density": 2.316311442568233,
"density_atomic": 0.04668547660887273,
"volume": 85.67975076085625,
"volume_molar": 12.899387984089838,
"formula_full": "Mg2 Cl2",
"formula_reduced": "MgCl",
"formula_anonymous": "AB",
"energy_above_hull": 0.07895,
"spacegroup": 129
},
{
"id": "jvasp-114751",
"created_at": "2022-09-04T14:38:43.436932Z",
"updated_at": "2022-09-04T14:38:43.436963Z",
"structure_string": "Cd1 F3\n1.0\n3.704973 0.215835 0.252793\n0.432929 -4.453833 0.527126\n-1.622875 0.596565 -3.593014\nCd F\n1 3\ndirect\n0.830466 0.565697 0.139812 Cd\n0.887666 0.083379 0.232187 F\n0.178581 0.317421 0.806935 F\n0.522038 0.677821 0.533883 F\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cd",
"F"
],
"chemical_system": "Cd-F",
"density": 4.977660386109764,
"density_atomic": 0.07077939251876886,
"volume": 56.513624342555694,
"volume_molar": 8.50832501621582,
"formula_full": "Cd1 F3",
"formula_reduced": "CdF3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0789200706249999,
"spacegroup": 1
},
{
"id": "jvasp-106399",
"created_at": "2022-09-04T14:36:52.248301Z",
"updated_at": "2022-09-04T14:36:52.248325Z",
"structure_string": "Yb2 Mg4\n1.0\n5.312001 -0.000000 3.066885\n1.770667 5.008203 3.066885\n-0.000000 -0.000000 6.133771\nYb Mg\n2 4\ndirect\n0.250000 0.250000 0.250000 Yb\n0.000000 0.000000 0.000000 Yb\n0.625000 0.125000 0.625001 Mg\n0.625000 0.625000 0.625001 Mg\n0.125000 0.625000 0.625000 Mg\n0.625000 0.625000 0.125001 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Yb",
"Mg"
],
"chemical_system": "Mg-Yb",
"density": 4.511066182489071,
"density_atomic": 0.03676915254411882,
"volume": 163.1802634776714,
"volume_molar": 16.378241931940405,
"formula_full": "Yb2 Mg4",
"formula_reduced": "YbMg2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0787723809523809,
"spacegroup": 227
},
{
"id": "jvasp-32321",
"created_at": "2022-09-04T14:37:11.593971Z",
"updated_at": "2022-09-04T14:37:11.593991Z",
"structure_string": "Ge4 Cl16\n1.0\n6.369514 0.000000 0.000000\n0.000000 9.277975 -2.071574\n0.000000 0.079604 9.578995\nGe Cl\n4 16\ndirect\n0.423283 0.747598 0.364938 Ge\n0.576716 0.252402 0.635063 Ge\n0.076717 0.747598 0.864938 Ge\n0.923283 0.252402 0.135063 Ge\n0.917813 0.923974 0.803791 Cl\n0.417813 0.076026 0.696210 Cl\n0.082187 0.076026 0.196210 Cl\n0.582186 0.923975 0.303791 Cl\n0.073947 0.566184 0.689247 Cl\n0.573947 0.433816 0.810754 Cl\n0.393555 0.809545 0.922481 Cl\n0.917932 0.693098 0.043179 Cl\n0.417932 0.306902 0.456822 Cl\n0.082067 0.306902 0.956822 Cl\n0.582067 0.693098 0.543179 Cl\n0.106444 0.809545 0.422481 Cl\n0.606444 0.190455 0.077520 Cl\n0.893555 0.190455 0.577520 Cl\n0.426053 0.566184 0.189247 Cl\n0.926052 0.433816 0.310754 Cl\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ge",
"Cl"
],
"chemical_system": "Cl-Ge",
"density": 2.5116242039422474,
"density_atomic": 0.03526512808831384,
"volume": 567.1324927535879,
"volume_molar": 17.076758504658933,
"formula_full": "Ge4 Cl16",
"formula_reduced": "GeCl4",
"formula_anonymous": "AB4",
"energy_above_hull": 0.0787664439999999,
"spacegroup": 14
},
{
"id": "jvasp-59082",
"created_at": "2022-09-04T14:38:10.695838Z",
"updated_at": "2022-09-04T14:38:10.695848Z",
"structure_string": "Ge4 Cl16\n1.0\n0.000000 9.506950 -0.059635\n6.367800 0.000000 0.000000\n0.000000 -2.070879 -9.354809\nGe Cl\n4 16\ndirect\n0.252400 0.076767 0.135118 Ge\n0.747600 0.576767 0.364882 Ge\n0.747600 0.923233 0.864882 Ge\n0.252400 0.423233 0.635118 Ge\n0.924004 0.082180 0.803850 Cl\n0.075996 0.582180 0.696150 Cl\n0.433804 0.073857 0.310823 Cl\n0.566195 0.573857 0.189177 Cl\n0.566195 0.926143 0.689177 Cl\n0.433804 0.426143 0.810823 Cl\n0.306838 0.918023 0.956863 Cl\n0.693162 0.081977 0.043137 Cl\n0.924004 0.417820 0.303850 Cl\n0.306838 0.581977 0.456863 Cl\n0.190438 0.106299 0.577599 Cl\n0.809562 0.606299 0.922400 Cl\n0.809562 0.893701 0.422400 Cl\n0.190438 0.393701 0.077599 Cl\n0.693162 0.418023 0.543137 Cl\n0.075996 0.917821 0.196150 Cl\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ge",
"Cl"
],
"chemical_system": "Cl-Ge",
"density": 2.5117186697635834,
"density_atomic": 0.035266454460819795,
"volume": 567.1111628819828,
"volume_molar": 17.07611624721294,
"formula_full": "Ge4 Cl16",
"formula_reduced": "GeCl4",
"formula_anonymous": "AB4",
"energy_above_hull": 0.0787624439999999,
"spacegroup": 14
},
{
"id": "jvasp-114123",
"created_at": "2022-09-04T14:38:26.028023Z",
"updated_at": "2022-09-04T14:38:26.028053Z",
"structure_string": "Ag1 Cl2\n1.0\n6.447077 0.000000 0.000000\n0.000000 3.574771 0.000000\n0.000000 0.000000 3.627367\nAg Cl\n1 2\ndirect\n0.000000 0.450654 0.000000 Ag\n0.261218 -0.049327 0.000000 Cl\n0.738782 -0.049327 0.000000 Cl\n",
"nsites": 3,
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"elements": [
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"Cl"
],
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"density": 3.551005621063589,
"density_atomic": 0.03588547289875088,
"volume": 83.59928844923834,
"volume_molar": 16.78155608257185,
"formula_full": "Ag1 Cl2",
"formula_reduced": "AgCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0787046891666666,
"spacegroup": 47
}
]
}