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{
"id": "jvasp-12495",
"created_at": "2022-09-04T14:38:34.449463Z",
"updated_at": "2022-09-04T14:38:34.449492Z",
"structure_string": "Na3 Hg6 I3 O6\n1.0\n3.370542 -5.837951 -0.000000\n3.370542 5.837951 0.000000\n0.000000 0.000000 10.085276\nNa Hg I O\n3 6 3 6\ndirect\n0.000000 0.000000 0.666667 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.333333 Na\n0.500000 -0.000000 0.167889 Hg\n-0.000000 0.500000 0.834556 Hg\n0.500000 0.500000 0.501223 Hg\n-0.000000 0.500000 0.498778 Hg\n0.500000 -0.000000 0.832112 Hg\n0.500000 0.500000 0.165445 Hg\n0.500000 0.500000 0.833333 I\n0.500000 -0.000000 0.500000 I\n-0.000000 0.500000 0.166667 I\n0.147045 0.852955 0.833333 O\n0.852955 0.147045 0.833333 O\n0.147045 0.294090 0.500000 O\n0.705910 0.852955 0.166667 O\n0.294090 0.147045 0.166667 O\n0.852955 0.705910 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:38:15.991890Z",
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"structure_string": "K1 As4 I1 O6\n1.0\n2.679262 -4.640619 -0.000000\n2.679262 4.640619 -0.000000\n0.000000 0.000000 9.081316\nK As I O\n1 4 1 6\ndirect\n0.000000 0.000000 0.500000 K\n0.333333 0.666667 0.784495 As\n0.666667 0.333333 0.784495 As\n0.666667 0.333333 0.215506 As\n0.333333 0.666667 0.215506 As\n0.000000 0.000000 0.000000 I\n0.500000 0.500000 0.325031 O\n-0.000000 0.500000 0.674970 O\n0.500000 0.500000 0.674970 O\n0.500000 -0.000000 0.674970 O\n-0.000000 0.500000 0.325031 O\n0.500000 -0.000000 0.325031 O\n",
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"density": 4.130213313244167,
"density_atomic": 0.05313875366200594,
"volume": 225.82388883877732,
"volume_molar": 11.332860379647583,
"formula_full": "K1 As4 I1 O6",
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{
"id": "jvasp-12497",
"created_at": "2022-09-04T14:38:17.198093Z",
"updated_at": "2022-09-04T14:38:17.198107Z",
"structure_string": "Ba2 Bi1 Sb1 O6\n1.0\n5.276925 0.000000 3.032889\n1.784846 4.989484 3.001651\n-0.005776 -0.007115 6.117155\nBa Bi Sb O\n2 1 1 6\ndirect\n0.248817 0.247744 0.254621 Ba\n0.751182 0.752255 0.745379 Ba\n0.000000 0.000000 0.000000 Bi\n0.500000 0.499999 0.500000 Sb\n0.297304 0.238423 0.698383 O\n0.234110 0.761575 0.301617 O\n0.702696 0.761575 0.301617 O\n0.765889 0.238423 0.698383 O\n0.731352 0.327315 0.209979 O\n0.268647 0.672683 0.790021 O\n",
"nsites": 10,
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"elements": [
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"Bi",
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],
"chemical_system": "Ba-Bi-O-Sb",
"density": 7.224164373645199,
"density_atomic": 0.06202666865106157,
"volume": 161.2209750656801,
"volume_molar": 9.708954053099758,
"formula_full": "Ba2 Bi1 Sb1 O6",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.7511603339999997,
"spacegroup": 12
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{
"id": "jvasp-12498",
"created_at": "2022-09-04T14:38:16.596921Z",
"updated_at": "2022-09-04T14:38:16.596940Z",
"structure_string": "Ba2 Y1 Bi1 O6\n1.0\n5.321652 -0.000000 3.072457\n1.773884 5.017302 3.072457\n0.000000 0.000000 6.144915\nBa Y Bi O\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Bi\n0.754978 0.754979 0.245022 O\n0.245020 0.754979 0.245022 O\n0.754979 0.245021 0.754979 O\n0.245020 0.754979 0.754979 O\n0.245021 0.245021 0.754979 O\n0.754979 0.245021 0.245021 O\n",
"nsites": 10,
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"elements": [
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"O"
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"chemical_system": "Ba-Bi-O-Y",
"density": 6.766151603747812,
"density_atomic": 0.06094911531828549,
"volume": 164.07129041625114,
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"formula_full": "Ba2 Y1 Bi1 O6",
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"spacegroup": 225
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{
"id": "jvasp-12499",
"created_at": "2022-09-04T14:37:34.966118Z",
"updated_at": "2022-09-04T14:37:34.966131Z",
"structure_string": "Sb2 Pb2 Cl2 O4\n1.0\n5.496436 -0.000000 -0.000000\n-0.000000 5.134622 -2.353088\n-0.000000 0.000215 6.779085\nSb Pb Cl O\n2 2 2 4\ndirect\n0.250000 0.919026 0.838054 Sb\n0.750001 0.080973 0.161946 Sb\n0.250000 0.617719 0.235438 Pb\n0.750001 0.382279 0.764562 Pb\n0.750001 0.743686 0.487373 Cl\n0.250000 0.256313 0.512626 Cl\n0.500000 0.227743 -0.000000 O\n0.000000 0.772257 -0.000000 O\n0.500000 0.772257 -0.000000 O\n0.000000 0.227743 -0.000000 O\n",
"nsites": 10,
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"elements": [
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"Pb",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pb-Sb",
"density": 6.8811119344286,
"density_atomic": 0.05226764777028,
"volume": 191.32293926734002,
"volume_molar": 11.521736708848527,
"formula_full": "Sb2 Pb2 Cl2 O4",
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"formula_anonymous": "ABCD2",
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"spacegroup": 63
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{
"id": "jvasp-125",
"created_at": "2022-09-04T14:37:45.244301Z",
"updated_at": "2022-09-04T14:37:45.244314Z",
"structure_string": "Pt1 S2\n1.0\n1.795013 -3.109054 0.000000\n1.795013 3.109054 -0.000000\n0.000000 0.000000 5.105588\nPt S\n1 2\ndirect\n0.000000 0.000000 0.000000 Pt\n0.666666 0.333332 0.241371 S\n0.333332 0.666666 0.758629 S\n",
"nsites": 3,
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"elements": [
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"S"
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"density": 7.5532859450326075,
"density_atomic": 0.05264409080208088,
"volume": 56.98645288183832,
"volume_molar": 11.439348022251266,
"formula_full": "Pt1 S2",
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"formula_anonymous": "AB2",
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"spacegroup": 164
},
{
"id": "jvasp-12500",
"created_at": "2022-09-04T14:37:34.606042Z",
"updated_at": "2022-09-04T14:37:34.606071Z",
"structure_string": "Ag4 Hg4 S4 I4\n1.0\n7.174609 0.000000 0.000000\n0.000000 7.721004 0.000000\n0.000000 0.000000 8.570530\nAg Hg S I\n4 4 4 4\ndirect\n0.109770 0.175282 0.394067 Ag\n0.609770 0.324718 0.605933 Ag\n0.390230 0.824718 0.894067 Ag\n0.890230 0.675281 0.105933 Ag\n0.246680 0.274296 0.981947 Hg\n0.253320 0.725703 0.481947 Hg\n0.753320 0.774296 0.518053 Hg\n0.746680 0.225703 0.018053 Hg\n-0.000110 0.362172 0.154692 S\n0.500110 0.637827 0.654692 S\n0.000110 0.862172 0.345308 S\n0.499890 0.137828 0.845308 S\n-0.009474 0.881796 0.852730 I\n0.490526 0.618204 0.147270 I\n0.509474 0.118204 0.352730 I\n0.009474 0.381796 0.647270 I\n",
"nsites": 16,
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"elements": [
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"Hg",
"S",
"I"
],
"chemical_system": "Ag-Hg-I-S",
"density": 6.539488966581538,
"density_atomic": 0.033700806003915375,
"volume": 474.76609307626387,
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"formula_full": "Ag4 Hg4 S4 I4",
"formula_reduced": "AgHgSI",
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"spacegroup": 19
},
{
"id": "jvasp-12501",
"created_at": "2022-09-04T14:37:33.802675Z",
"updated_at": "2022-09-04T14:37:33.802711Z",
"structure_string": "Th2 Br8\n1.0\n7.199343 -0.020949 -2.124277\n-4.028230 5.966938 -2.124277\n0.011172 0.020949 7.506196\nTh Br\n2 8\ndirect\n0.874999 0.125000 0.750000 Th\n0.125000 0.875000 0.250000 Th\n0.203204 0.266226 0.563021 Br\n0.640183 0.203204 0.436979 Br\n0.359816 0.796796 0.563021 Br\n0.796795 0.733774 0.436979 Br\n0.796795 0.359816 0.063020 Br\n0.733774 0.796796 0.936979 Br\n0.203204 0.640184 0.936979 Br\n0.266226 0.203204 0.063021 Br\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Br-Th",
"density": 5.681596822778205,
"density_atomic": 0.03101162331712308,
"volume": 322.4597402638544,
"volume_molar": 19.41897945301971,
"formula_full": "Th2 Br8",
"formula_reduced": "ThBr4",
"formula_anonymous": "AB4",
"energy_above_hull": 0.2866684039999998,
"spacegroup": 141
},
{
"id": "jvasp-12502",
"created_at": "2022-09-04T14:37:33.540861Z",
"updated_at": "2022-09-04T14:37:33.540897Z",
"structure_string": "Pr4 Br10\n1.0\n0.000000 7.799940 -0.314329\n4.189085 0.000000 0.000000\n0.000000 -0.202861 -13.396699\nPr Br\n4 10\ndirect\n0.072620 0.750001 0.160759 Pr\n0.927380 0.250000 0.839241 Pr\n0.573272 0.750001 0.658588 Pr\n0.426728 0.250000 0.341412 Pr\n0.672988 0.750001 0.270207 Br\n0.327012 0.250000 0.729793 Br\n0.153862 0.750001 0.931465 Br\n0.846138 0.250000 0.068535 Br\n0.694912 0.250000 0.509771 Br\n0.305088 0.750001 0.490229 Br\n0.044779 0.250000 0.323815 Br\n0.955222 0.750001 0.676185 Br\n0.351052 0.250000 0.120378 Br\n0.648948 0.750001 0.879622 Br\n",
"nsites": 14,
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"elements": [
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"volume": 437.99905468670215,
"volume_molar": 18.840656857644703,
"formula_full": "Pr4 Br10",
"formula_reduced": "Pr2Br5",
"formula_anonymous": "A2B5",
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"spacegroup": 11
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{
"id": "jvasp-12503",
"created_at": "2022-09-04T14:37:33.425537Z",
"updated_at": "2022-09-04T14:37:33.425569Z",
"structure_string": "Xe2 F8\n1.0\n0.000000 5.008622 -0.034381\n5.777211 0.000000 0.000000\n0.000000 -3.998570 -5.713121\nXe F\n2 8\ndirect\n-0.000000 0.500000 0.500000 Xe\n0.000000 0.000000 0.000000 Xe\n0.444620 0.346796 0.652031 F\n0.555380 0.846796 0.847969 F\n0.074345 0.976185 0.320628 F\n0.925655 0.476185 0.179372 F\n0.925655 0.023815 0.679372 F\n0.074345 0.523815 0.820627 F\n0.444620 0.153204 0.152031 F\n0.555380 0.653204 0.347969 F\n",
"nsites": 10,
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"elements": [
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"density": 4.144374071003147,
"density_atomic": 0.06020167846145668,
"volume": 166.10832547471855,
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"formula_full": "Xe2 F8",
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"spacegroup": 14
},
{
"id": "jvasp-12504",
"created_at": "2022-09-04T14:37:32.886458Z",
"updated_at": "2022-09-04T14:37:32.886475Z",
"structure_string": "Cu8 Br8\n1.0\n6.923995 0.000000 0.000000\n-0.000000 6.923995 0.000000\n0.000000 0.000000 6.923995\nCu Br\n8 8\ndirect\n0.616304 0.616304 0.616304 Cu\n0.883697 0.383697 0.116304 Cu\n0.116304 0.883697 0.383697 Cu\n0.383697 0.116304 0.883697 Cu\n0.383697 0.383697 0.383697 Cu\n0.116304 0.616304 0.883697 Cu\n0.883697 0.116304 0.616304 Cu\n0.616304 0.883697 0.116304 Cu\n0.158033 0.158033 0.158033 Br\n0.341968 0.841968 0.658033 Br\n0.658033 0.341968 0.841968 Br\n0.841968 0.658033 0.341968 Br\n0.841968 0.841968 0.841968 Br\n0.658033 0.158033 0.341968 Br\n0.341968 0.658033 0.158033 Br\n0.158033 0.341968 0.658033 Br\n",
"nsites": 16,
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"elements": [
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"density": 5.74076012264425,
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"volume": 331.94813789787923,
"volume_molar": 12.493990071505747,
"formula_full": "Cu8 Br8",
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"formula_anonymous": "AB",
"energy_above_hull": 0.013285,
"spacegroup": 205
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{
"id": "jvasp-12505",
"created_at": "2022-09-04T14:37:32.719205Z",
"updated_at": "2022-09-04T14:37:32.719220Z",
"structure_string": "Th2 Cl8\n1.0\n6.823067 -0.025212 -1.973857\n-3.861256 5.625370 -1.973988\n0.013422 0.025212 7.102829\nTh Cl\n2 8\ndirect\n0.875000 0.125000 0.750000 Th\n0.125000 0.875000 0.250000 Th\n0.202943 0.265757 0.562814 Cl\n0.640131 0.202943 0.437188 Cl\n0.359869 0.797057 0.562811 Cl\n0.797056 0.734243 0.437186 Cl\n0.797057 0.359870 0.062813 Cl\n0.734245 0.797057 0.937188 Cl\n0.202943 0.640130 0.937186 Cl\n0.265754 0.202943 0.062812 Cl\n",
"nsites": 10,
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"elements": [
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"density": 4.554392353988771,
"density_atomic": 0.036682074949334474,
"volume": 272.6127138067317,
"volume_molar": 16.417121355097336,
"formula_full": "Th2 Cl8",
"formula_reduced": "ThCl4",
"formula_anonymous": "AB4",
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"spacegroup": 141
}
]
}