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{
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{
"id": "jvasp-111686",
"created_at": "2022-09-04T14:38:41.592104Z",
"updated_at": "2022-09-04T14:38:41.592135Z",
"structure_string": "Hf16 Rh8\n1.0\n7.535261 -0.000000 4.350485\n2.511754 7.104313 4.350485\n-0.000000 -0.000000 8.700970\nHf Rh\n16 8\ndirect\n0.125000 0.625000 0.625001 Hf\n0.435678 0.064322 0.064322 Hf\n0.064322 0.435678 0.435679 Hf\n0.064322 0.435678 0.064322 Hf\n0.435678 0.064322 0.435679 Hf\n0.435678 0.435678 0.064322 Hf\n0.814322 0.185678 0.185679 Hf\n0.185678 0.814321 0.814323 Hf\n0.064322 0.064322 0.435678 Hf\n0.814322 0.185678 0.814322 Hf\n0.185678 0.185678 0.814322 Hf\n0.814321 0.814321 0.185679 Hf\n0.625000 0.625000 0.625001 Hf\n0.625000 0.625000 0.125001 Hf\n0.625000 0.125000 0.625001 Hf\n0.185678 0.814321 0.185679 Hf\n0.846841 0.846841 0.459476 Rh\n0.790525 0.403158 0.403159 Rh\n0.403158 0.790525 0.403160 Rh\n0.403158 0.403158 0.790526 Rh\n0.403158 0.403158 0.403159 Rh\n0.459474 0.846841 0.846842 Rh\n0.846841 0.459475 0.846842 Rh\n0.846841 0.846841 0.846843 Rh\n",
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],
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"formula_full": "Hf16 Rh8",
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"formula_anonymous": "AB2",
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"spacegroup": 227
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{
"id": "jvasp-112747",
"created_at": "2022-09-04T14:38:42.130922Z",
"updated_at": "2022-09-04T14:38:42.130943Z",
"structure_string": "Cr4 Cu2 O8\n1.0\n5.096262 -0.175920 2.945436\n-1.524609 4.866474 2.944710\n0.001302 0.002531 5.892873\nCr Cu O\n4 2 8\ndirect\n0.624998 0.875001 0.750001 Cr\n0.124997 0.375001 0.250001 Cr\n0.624998 0.375001 0.250001 Cr\n0.624998 0.375001 0.750001 Cr\n0.000006 -0.000007 -0.000000 Cu\n0.250009 0.749990 0.500001 Cu\n0.388977 0.165849 0.222591 O\n0.388438 0.611569 0.777411 O\n0.861558 0.138432 0.722591 O\n0.861019 0.584152 0.277411 O\n0.834150 0.611022 0.777410 O\n0.388430 0.611561 0.222591 O\n0.861567 0.138440 0.277410 O\n0.415847 0.138980 0.722591 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Cu",
"O"
],
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"density": 5.321482838748455,
"density_atomic": 0.09688654239456519,
"volume": 144.49891237717782,
"volume_molar": 6.215662785730507,
"formula_full": "Cr4 Cu2 O8",
"formula_reduced": "Cr2CuO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.8075027500000007,
"spacegroup": 227
},
{
"id": "jvasp-112756",
"created_at": "2022-09-04T14:38:42.147791Z",
"updated_at": "2022-09-04T14:38:42.147826Z",
"structure_string": "V2 Cr4 O8\n1.0\n5.190944 0.033812 -2.936236\n-1.771923 4.853233 2.973163\n-0.056788 -0.013408 5.963229\nV Cr O\n2 4 8\ndirect\n0.124993 0.375049 0.374941 V\n0.875010 0.624952 0.625062 V\n0.499999 0.000002 0.499997 Cr\n0.000002 0.000001 0.000001 Cr\n0.499999 0.499995 0.000002 Cr\n0.500000 0.000001 0.000002 Cr\n0.258932 0.240598 0.777735 O\n0.740584 0.222227 0.759419 O\n0.259410 0.241065 0.240590 O\n0.722241 0.240597 0.241054 O\n0.277760 0.759399 0.758945 O\n0.740585 0.758931 0.759408 O\n0.259411 0.777774 0.240573 O\n0.741068 0.759402 0.222265 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-O-V",
"density": 4.850153715914763,
"density_atomic": 0.09338918590662305,
"volume": 149.91029061971014,
"volume_molar": 6.448434796317158,
"formula_full": "V2 Cr4 O8",
"formula_reduced": "VCr2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.554870428571429,
"spacegroup": 227
},
{
"id": "jvasp-112739",
"created_at": "2022-09-04T14:38:43.360506Z",
"updated_at": "2022-09-04T14:38:43.360534Z",
"structure_string": "Cr4 Cu2 O8\n1.0\n5.098527 -0.101976 2.946243\n-1.600326 4.841956 2.946207\n-0.000244 -0.000291 5.892068\nCr Cu O\n4 2 8\ndirect\n0.625001 0.875001 0.749999 Cr\n0.125000 0.375000 0.250001 Cr\n0.625000 0.375000 0.249999 Cr\n0.625000 0.375000 0.750001 Cr\n0.250008 0.749993 0.500000 Cu\n-0.000008 0.000008 -0.000001 Cu\n0.388824 0.165868 0.222654 O\n0.388514 0.611486 0.777340 O\n0.861486 0.138514 0.722660 O\n0.861176 0.584133 0.277345 O\n0.834133 0.611176 0.777345 O\n0.388515 0.611486 0.222660 O\n0.861486 0.138514 0.277339 O\n0.415868 0.138824 0.722654 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Cr-Cu-O",
"density": 5.3212843523453195,
"density_atomic": 0.09688292861586952,
"volume": 144.50430225440962,
"volume_molar": 6.215894632868857,
"formula_full": "Cr4 Cu2 O8",
"formula_reduced": "Cr2CuO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.8074698928571435,
"spacegroup": 227
},
{
"id": "jvasp-116677",
"created_at": "2022-09-04T14:38:44.398502Z",
"updated_at": "2022-09-04T14:38:44.398531Z",
"structure_string": "Mn4 Co2 O8\n1.0\n5.212105 -0.000174 2.745375\n-1.438881 5.017138 2.731226\n0.235834 0.329081 5.872257\nMn Co O\n4 2 8\ndirect\n0.625000 0.374999 0.749999 Mn\n0.625001 0.374999 0.250003 Mn\n0.124996 0.374999 0.250003 Mn\n0.625000 0.875004 0.749999 Mn\n0.250005 0.750002 0.500002 Co\n-0.000005 -0.000002 -0.000001 Co\n0.400743 0.133471 0.733067 O\n0.866192 0.133482 0.733062 O\n0.383806 0.616519 0.766939 O\n0.849256 0.616531 0.766934 O\n0.866529 0.133810 0.266941 O\n0.866533 0.599243 0.266935 O\n0.383465 0.150757 0.233069 O\n0.383470 0.616192 0.233062 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Mn-O",
"density": 5.357176694640482,
"density_atomic": 0.09700387726817371,
"volume": 144.3241280067194,
"volume_molar": 6.208144385148018,
"formula_full": "Mn4 Co2 O8",
"formula_reduced": "Mn2CoO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 3.2619570546798027,
"spacegroup": 227
},
{
"id": "jvasp-116728",
"created_at": "2022-09-04T14:38:44.852210Z",
"updated_at": "2022-09-04T14:38:44.852234Z",
"structure_string": "Ho4 Mg2 S8\n1.0\n6.789615 -0.000000 3.919986\n2.263205 6.401311 3.919986\n-0.000000 0.000000 7.839973\nHo Mg S\n4 2 8\ndirect\n0.625001 0.125000 0.625000 Ho\n0.625001 0.625000 0.125000 Ho\n0.125001 0.625000 0.625000 Ho\n0.625001 0.625000 0.625000 Ho\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.379520 0.379519 0.379519 S\n0.861443 0.379519 0.379519 S\n0.379520 0.861442 0.379519 S\n0.379520 0.379519 0.861442 S\n0.870482 0.870481 0.388558 S\n0.870482 0.388557 0.870481 S\n0.388558 0.870481 0.870481 S\n0.870482 0.870481 0.870481 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ho",
"Mg",
"S"
],
"chemical_system": "Ho-Mg-S",
"density": 4.701980587238633,
"density_atomic": 0.04108652324085995,
"volume": 340.7443340466736,
"volume_molar": 14.657216734296634,
"formula_full": "Ho4 Mg2 S8",
"formula_reduced": "Ho2MgS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.2585585976190474,
"spacegroup": 227
},
{
"id": "jvasp-116840",
"created_at": "2022-09-04T14:38:45.854871Z",
"updated_at": "2022-09-04T14:38:45.854896Z",
"structure_string": "Mg2 Ni4 O8\n1.0\n5.130938 -0.000264 -2.755573\n-1.480368 4.912599 -2.755573\n-0.172830 -0.232374 5.832499\nMg Ni O\n2 4 8\ndirect\n0.375003 0.625002 0.750002 Mg\n0.624998 0.375000 0.250001 Mg\n0.000000 0.000001 0.500001 Ni\n-0.000000 0.500000 0.000001 Ni\n0.500000 0.000001 0.500001 Ni\n-0.000000 -0.000000 0.000000 Ni\n0.763457 0.789298 0.526869 O\n0.762425 0.236587 0.973153 O\n0.210703 0.236541 0.973127 O\n0.236544 0.210704 0.473133 O\n0.236585 0.762435 0.473151 O\n0.237576 0.763416 0.026850 O\n0.763416 0.237567 0.526850 O\n0.789297 0.763461 0.026875 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Ni",
"O"
],
"chemical_system": "Mg-Ni-O",
"density": 4.864074432233194,
"density_atomic": 0.09968670546806824,
"volume": 140.43999081185902,
"volume_molar": 6.041067092872297,
"formula_full": "Mg2 Ni4 O8",
"formula_reduced": "Mg(NiO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.5550825499999998,
"spacegroup": 227
},
{
"id": "jvasp-117113",
"created_at": "2022-09-04T14:38:46.245472Z",
"updated_at": "2022-09-04T14:38:46.245497Z",
"structure_string": "Sc4 Cd2 Se8\n1.0\n6.929947 -0.000000 4.001007\n2.309982 6.533616 4.001007\n-0.000000 -0.000000 8.002013\nSc Cd Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Sc\n0.625000 0.125000 0.625000 Sc\n0.625000 0.625000 0.125000 Sc\n0.625000 0.625000 0.625000 Sc\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Cd\n0.844383 0.385206 0.385206 Se\n0.385206 0.844383 0.385206 Se\n0.385206 0.385206 0.844382 Se\n0.385206 0.385206 0.385206 Se\n0.405617 0.864794 0.864794 Se\n0.864794 0.405618 0.864794 Se\n0.864794 0.864794 0.405618 Se\n0.864794 0.864794 0.864794 Se\n",
"nsites": 14,
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"elements": [
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"Cd",
"Se"
],
"chemical_system": "Cd-Sc-Se",
"density": 4.749660547508965,
"density_atomic": 0.03864072477812804,
"volume": 362.3120446209765,
"volume_molar": 15.584958083935152,
"formula_full": "Sc4 Cd2 Se8",
"formula_reduced": "Sc2CdSe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.2381248166666663,
"spacegroup": 227
},
{
"id": "jvasp-120589",
"created_at": "2022-09-04T14:38:47.059237Z",
"updated_at": "2022-09-04T14:38:47.059263Z",
"structure_string": "Cu2 Ni4 O8\n1.0\n5.772485 -0.000000 0.000000\n-2.886243 4.081763 2.886243\n-0.000000 -0.000000 5.772485\nCu Ni O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Cu\n0.250000 0.500000 0.250000 Cu\n0.625001 0.250000 0.125000 Ni\n0.625001 0.250000 0.625001 Ni\n0.625001 0.749999 0.625000 Ni\n0.125000 0.749999 0.625000 Ni\n0.835220 0.223479 0.388261 O\n0.388261 0.223479 0.388261 O\n0.861740 0.276521 0.861740 O\n0.861740 0.723478 0.414781 O\n0.414782 0.276521 0.861740 O\n0.861740 0.723478 0.861740 O\n0.388261 0.776520 0.388261 O\n0.388261 0.776520 0.835220 O\n",
"nsites": 14,
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"elements": [
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"density": 5.98064981827492,
"density_atomic": 0.10293299867250665,
"volume": 136.01080489787958,
"volume_molar": 5.850544371256631,
"formula_full": "Cu2 Ni4 O8",
"formula_reduced": "Cu(NiO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.7045398928571425,
"spacegroup": 227
},
{
"id": "jvasp-116919",
"created_at": "2022-09-04T14:38:47.070806Z",
"updated_at": "2022-09-04T14:38:47.070845Z",
"structure_string": "Al4 Hg2 S8\n1.0\n6.361134 -0.000000 3.672602\n2.120378 5.997335 3.672602\n0.000000 -0.000000 7.345205\nAl Hg S\n4 2 8\ndirect\n0.125000 0.625000 0.624999 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.624999 Al\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Hg\n0.828640 0.390453 0.390453 S\n0.390454 0.828640 0.390453 S\n0.390453 0.390453 0.828640 S\n0.390453 0.390453 0.390453 S\n0.421360 0.859546 0.859546 S\n0.859546 0.421359 0.859546 S\n0.859547 0.859546 0.421359 S\n0.859547 0.859546 0.859546 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Al-Hg-S",
"density": 4.537003188565374,
"density_atomic": 0.04996101603314323,
"volume": 280.2184805591755,
"volume_molar": 12.053679524861987,
"formula_full": "Al4 Hg2 S8",
"formula_reduced": "Al2HgS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.3824271714285716,
"spacegroup": 227
},
{
"id": "jvasp-119291",
"created_at": "2022-09-04T14:38:47.670003Z",
"updated_at": "2022-09-04T14:38:47.670028Z",
"structure_string": "Cd2 Fe4 O8\n1.0\n5.177399 -0.000691 -2.991144\n-1.725061 4.881616 -2.991053\n0.000493 0.000669 5.979305\nCd Fe O\n2 4 8\ndirect\n0.375005 0.125005 0.250001 Cd\n0.624995 0.874996 0.750002 Cd\n-0.000000 0.500000 0.500002 Fe\n0.500001 0.500000 0.000002 Fe\n-0.000000 0.000000 0.500001 Fe\n0.000001 0.500000 0.000001 Fe\n0.186641 0.728841 0.457800 O\n0.228959 0.271159 0.957801 O\n0.228829 0.686641 0.957811 O\n0.228830 0.271020 0.542190 O\n0.771170 0.313360 0.042191 O\n0.771169 0.728981 0.457812 O\n0.813359 0.271160 0.542202 O\n0.771041 0.728842 0.042202 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cd-Fe-O",
"density": 6.330738663136677,
"density_atomic": 0.09263224309368681,
"volume": 151.13528003246793,
"volume_molar": 6.501128072553851,
"formula_full": "Cd2 Fe4 O8",
"formula_reduced": "Cd(FeO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.196426392857142,
"spacegroup": 227
},
{
"id": "jvasp-120624",
"created_at": "2022-09-04T14:38:48.048017Z",
"updated_at": "2022-09-04T14:38:48.048041Z",
"structure_string": "Ir4 Pb4 O14\n1.0\n6.366018 -0.000000 3.675422\n2.122006 6.001940 3.675422\n-0.000000 -0.000000 7.350845\nIr Pb O\n4 4 14\ndirect\n0.125000 0.625000 0.624999 Ir\n0.625000 0.125000 0.624999 Ir\n0.625001 0.625000 0.124999 Ir\n0.625001 0.625000 0.624999 Ir\n0.625000 0.125000 0.125000 Pb\n0.125000 0.625000 0.124999 Pb\n0.125000 0.125000 0.624999 Pb\n0.125000 0.125000 0.125000 Pb\n0.546337 0.953664 0.953662 O\n0.953664 0.546337 0.546335 O\n0.953664 0.546337 0.953662 O\n0.546337 0.953664 0.546335 O\n0.953664 0.953664 0.546335 O\n0.546337 0.546337 0.953662 O\n0.703664 0.296337 0.703663 O\n0.296337 0.703664 0.703662 O\n0.296337 0.703664 0.296336 O\n0.250000 0.250000 0.250000 O\n0.296337 0.296337 0.703663 O\n0.703664 0.703664 0.296336 O\n0.703664 0.296337 0.296336 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Ir-O-Pb",
"density": 10.770095323779973,
"density_atomic": 0.07832959908307582,
"volume": 280.8644529977353,
"volume_molar": 7.688205774694391,
"formula_full": "Ir4 Pb4 O14",
"formula_reduced": "Ir2Pb2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.8240871218181813,
"spacegroup": 227
}
]
}