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{
"id": "jvasp-46460",
"created_at": "2022-09-04T14:38:07.785011Z",
"updated_at": "2022-09-04T14:38:07.785026Z",
"structure_string": "Li1 Mn3 Ni2 O8\n1.0\n-0.000000 4.036041 4.036041\n4.143601 -0.015547 4.051588\n4.143601 4.051588 -0.015547\nLi Mn Ni O\n1 3 2 8\ndirect\n0.881791 0.868209 0.868209 Li\n0.116990 0.133010 0.133010 Mn\n0.990957 0.504095 0.504095 Mn\n0.500853 0.504095 0.504095 Mn\n0.499863 0.500985 -0.000710 Ni\n0.499863 -0.000710 0.500985 Ni\n0.245059 0.261712 0.261712 O\n0.731516 0.261712 0.261712 O\n0.246996 0.742415 0.263594 O\n0.246996 0.263594 0.742415 O\n0.748486 0.724754 0.278275 O\n0.748486 0.278275 0.724754 O\n0.754483 0.728928 0.728928 O\n0.287661 0.728928 0.728928 O\n",
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"formula_full": "Li1 Mn3 Ni2 O8",
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{
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"created_at": "2022-09-04T14:38:07.730717Z",
"updated_at": "2022-09-04T14:38:07.730747Z",
"structure_string": "Li2 Mn2 Cu2 O8\n1.0\n5.717924 0.000306 0.000259\n-0.000620 5.837567 -0.001994\n-2.858778 -2.917500 4.173627\nLi Mn Cu O\n2 2 2 8\ndirect\n0.619882 0.869897 0.739766 Li\n0.380118 0.130106 0.260236 Li\n0.000000 0.500001 0.000001 Mn\n0.500000 0.500001 0.000001 Mn\n0.000000 0.500001 0.500001 Cu\n0.000000 0.000000 0.500000 Cu\n0.208256 0.726276 0.452557 O\n0.753257 0.284789 0.006530 O\n0.753299 0.721785 0.006582 O\n0.744297 0.726262 0.452556 O\n0.255703 0.273740 0.547446 O\n0.246744 0.715213 -0.006529 O\n0.246701 0.278218 0.993420 O\n0.791744 0.273726 0.547445 O\n",
"nsites": 14,
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"O"
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"density": 4.51665921761055,
"density_atomic": 0.10051580848721306,
"volume": 139.2815738211068,
"volume_molar": 5.991237448750258,
"formula_full": "Li2 Mn2 Cu2 O8",
"formula_reduced": "LiMnCuO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-117418",
"created_at": "2022-09-04T14:38:26.549355Z",
"updated_at": "2022-09-04T14:38:26.549385Z",
"structure_string": "Li2 V2 Co2 O8\n1.0\n4.928550 -0.210895 -2.904454\n-1.647691 4.643355 -2.914670\n0.065844 0.210895 5.720325\nLi V Co O\n2 2 2 8\ndirect\n0.372226 0.122226 0.250000 Li\n0.627773 0.877773 0.750000 Li\n-0.000000 0.500000 0.500000 V\n0.500000 0.499999 -0.000000 V\n-0.000000 0.499999 -0.000000 Co\n-0.000000 0.000000 0.500001 Co\n0.212083 0.738657 0.473426 O\n0.765230 0.738656 0.026574 O\n0.758930 0.735400 0.476470 O\n0.758931 0.282461 0.023530 O\n0.241068 0.717538 0.976471 O\n0.241069 0.264599 0.523530 O\n0.234769 0.261343 0.973427 O\n0.787916 0.261342 0.526574 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 4.485015314536497,
"density_atomic": 0.10456407799525932,
"volume": 133.88919281280064,
"volume_molar": 5.759282609724755,
"formula_full": "Li2 V2 Co2 O8",
"formula_reduced": "LiVCoO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.6375455857142853,
"spacegroup": 74
},
{
"id": "jvasp-22120",
"created_at": "2022-09-04T14:38:15.118847Z",
"updated_at": "2022-09-04T14:38:15.118871Z",
"structure_string": "Cu2 Ir4 S8\n1.0\n6.087440 -0.000000 3.514584\n2.029147 5.739293 3.514584\n-0.000000 -0.000000 7.029170\nCu Ir S\n2 4 8\ndirect\n0.875001 0.875000 0.874999 Cu\n0.125000 0.125000 0.125000 Cu\n0.500000 0.500000 -0.000001 Ir\n0.500000 0.500000 0.499999 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.739902 0.739901 0.739900 S\n0.260099 0.260099 0.719704 S\n0.260099 0.719704 0.260098 S\n0.719704 0.260099 0.260098 S\n0.739902 0.280296 0.739901 S\n0.280297 0.739901 0.739901 S\n0.260099 0.260099 0.260098 S\n0.739902 0.739901 0.280295 S\n",
"nsites": 14,
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"elements": [
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"Ir",
"S"
],
"chemical_system": "Cu-Ir-S",
"density": 7.792653354169846,
"density_atomic": 0.057007355938914504,
"volume": 245.58234230336026,
"volume_molar": 10.563795953723844,
"formula_full": "Cu2 Ir4 S8",
"formula_reduced": "Cu(IrS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.612937521428571,
"spacegroup": 227
},
{
"id": "jvasp-11402",
"created_at": "2022-09-04T14:38:15.140357Z",
"updated_at": "2022-09-04T14:38:15.140383Z",
"structure_string": "Sr4 Ce2 O8\n1.0\n3.621732 0.000000 0.000000\n0.000000 6.142246 0.000000\n0.000000 0.000000 10.376139\nSr Ce O\n4 2 8\ndirect\n0.500000 0.436562 0.179307 Sr\n0.500000 0.563439 0.820693 Sr\n0.500000 0.936562 0.320693 Sr\n0.500000 0.063438 0.679307 Sr\n0.000000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.500000 0.273496 0.456934 O\n0.500000 0.726505 0.543067 O\n0.500000 0.773496 0.043066 O\n0.500000 0.226504 0.956934 O\n0.000000 0.643697 0.305225 O\n0.000000 0.356304 0.694775 O\n0.000000 0.856304 0.805225 O\n0.000000 0.143697 0.194775 O\n",
"nsites": 14,
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"elements": [
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"Ce",
"O"
],
"chemical_system": "Ce-O-Sr",
"density": 5.458131634918953,
"density_atomic": 0.06065250442440757,
"volume": 230.8231149374628,
"volume_molar": 9.92892349153614,
"formula_full": "Sr4 Ce2 O8",
"formula_reduced": "Sr2CeO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.2651774457142857,
"spacegroup": 55
},
{
"id": "jvasp-11489",
"created_at": "2022-09-04T14:38:15.155280Z",
"updated_at": "2022-09-04T14:38:15.155304Z",
"structure_string": "K3 V3 O8\n1.0\n2.825194 -4.893379 -0.000000\n2.825194 4.893379 0.000000\n0.000000 0.000000 7.385647\nK V O\n3 3 8\ndirect\n0.000000 0.000000 0.000000 K\n0.333332 0.666666 0.682594 K\n0.666666 0.333332 0.317407 K\n0.000000 0.000000 0.500000 V\n0.333332 0.666666 0.256536 V\n0.666666 0.333332 0.743464 V\n0.834856 0.165143 0.657659 O\n0.330286 0.165143 0.657659 O\n0.834856 0.669712 0.657659 O\n0.165143 0.330286 0.342341 O\n0.669712 0.834856 0.342341 O\n0.165143 0.834856 0.342341 O\n0.333332 0.666666 0.029620 O\n0.666666 0.333332 0.970380 O\n",
"nsites": 14,
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"elements": [
"K",
"V",
"O"
],
"chemical_system": "K-O-V",
"density": 3.2372894419377096,
"density_atomic": 0.06855708831006725,
"volume": 204.20937273008678,
"volume_molar": 8.784125622084915,
"formula_full": "K3 V3 O8",
"formula_reduced": "K3V3O8",
"formula_anonymous": "A3B3C8",
"energy_above_hull": 2.4325660428571427,
"spacegroup": 164
},
{
"id": "jvasp-117402",
"created_at": "2022-09-04T14:38:26.534336Z",
"updated_at": "2022-09-04T14:38:26.534371Z",
"structure_string": "Na2 Mn4 O8\n1.0\n5.951856 -0.001168 0.000950\n-2.975589 4.203129 2.975921\n-0.001006 -0.000119 5.952607\nNa Mn O\n2 4 8\ndirect\n0.000027 0.000043 -0.000019 Na\n0.749977 0.499961 0.750017 Na\n0.374998 0.249999 0.375003 Mn\n0.875001 0.249996 0.375002 Mn\n0.375002 0.750001 0.374998 Mn\n0.375001 0.750002 0.875001 Mn\n0.144512 0.289026 0.145018 O\n0.605484 0.210971 0.184042 O\n0.565965 0.710969 0.144517 O\n0.144998 0.710966 0.144516 O\n0.605486 0.210970 0.604986 O\n0.144515 0.289026 0.565956 O\n0.605001 0.789037 0.605483 O\n0.184032 0.789030 0.605484 O\n",
"nsites": 14,
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"elements": [
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"Mn",
"O"
],
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"density": 4.39102620757368,
"density_atomic": 0.09402641102668916,
"volume": 148.8943356141301,
"volume_molar": 6.40473319596409,
"formula_full": "Na2 Mn4 O8",
"formula_reduced": "NaMn2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-45929",
"created_at": "2022-09-04T14:38:07.045772Z",
"updated_at": "2022-09-04T14:38:07.045798Z",
"structure_string": "Li2 V2 Co2 O8\n1.0\n-4.118552 4.111195 -0.023165\n4.118552 -0.023165 4.111195\n4.118552 4.111195 -0.023165\nLi V Co O\n2 2 2 8\ndirect\n0.500000 0.000001 0.000000 Li\n0.500002 0.500002 0.500000 Li\n0.122900 0.250001 0.127101 V\n0.877104 0.750003 0.872899 V\n0.500001 0.000001 0.500000 Co\n0.000001 0.500001 0.500000 Co\n0.757424 0.009003 0.251578 O\n0.753416 0.499137 0.247451 O\n0.246586 -0.000864 0.254277 O\n0.239421 0.490999 0.251577 O\n0.760583 0.509004 0.748422 O\n0.753416 0.000867 0.745723 O\n0.246588 0.500867 0.752549 O\n0.242579 0.991000 0.748422 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Co-Li-O-V",
"density": 4.313328549035234,
"density_atomic": 0.10056135624747793,
"volume": 139.21848831818156,
"volume_molar": 5.988523807475036,
"formula_full": "Li2 V2 Co2 O8",
"formula_reduced": "LiVCoO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"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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],
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"density": 5.3212843523453195,
"density_atomic": 0.09688292861586952,
"volume": 144.50430225440962,
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"formula_full": "Cr4 Cu2 O8",
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"formula_anonymous": "AB2C4",
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},
{
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"created_at": "2022-09-04T14:38:30.919075Z",
"updated_at": "2022-09-04T14:38:30.919097Z",
"structure_string": "Y2 Mo2 Cl2 O8\n1.0\n6.094277 -0.002274 1.518874\n1.778964 5.828850 1.518874\n0.009334 0.006908 6.859892\nY Mo Cl O\n2 2 2 8\ndirect\n0.778352 0.778353 0.110256 Y\n0.221646 0.221648 0.889743 Y\n0.362654 0.362654 0.269265 Mo\n0.637345 0.637347 0.730734 Mo\n0.990215 0.990217 0.762517 Cl\n0.009784 0.009784 0.237482 Cl\n0.889515 0.509246 0.846258 O\n0.110483 0.490755 0.153740 O\n0.457696 0.457698 0.798704 O\n0.294801 0.294802 0.535285 O\n0.542302 0.542303 0.201295 O\n0.705198 0.705199 0.464714 O\n0.490754 0.110484 0.153740 O\n0.509244 0.889517 0.846259 O\n",
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],
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"formula_full": "Y2 Mo2 Cl2 O8",
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"spacegroup": 12
},
{
"id": "jvasp-35951",
"created_at": "2022-09-04T14:38:34.762442Z",
"updated_at": "2022-09-04T14:38:34.762468Z",
"structure_string": "Y4 Zn2 Se8\n1.0\n5.741694 5.741694 -0.000000\n5.741694 0.000000 -5.741694\n0.000000 5.741694 -5.741694\nY Zn Se\n4 2 8\ndirect\n0.500000 0.500000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.500000 0.000000 0.000000 Y\n0.000000 0.000000 0.000000 Y\n0.874999 0.375000 0.375000 Zn\n0.125000 0.625000 0.625000 Zn\n0.748417 0.754746 0.248417 Se\n0.748417 0.248417 0.754746 Se\n0.748417 0.248417 0.248417 Se\n0.254746 0.248417 0.248417 Se\n0.251582 0.245254 0.751582 Se\n0.251582 0.751582 0.245254 Se\n0.251582 0.751582 0.751582 Se\n0.745253 0.751582 0.751582 Se\n",
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],
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"density_atomic": 0.036980936931607054,
"volume": 378.57342624638613,
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"formula_full": "Y4 Zn2 Se8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-9293",
"created_at": "2022-09-04T14:38:34.773115Z",
"updated_at": "2022-09-04T14:38:34.773133Z",
"structure_string": "Ba1 Mg1 Sn4 O8\n1.0\n2.978548 -5.158995 0.000000\n2.978548 5.158995 0.000000\n-0.000000 -0.000000 6.934111\nBa Mg Sn O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666668 0.708186 Sn\n0.666668 0.333333 0.708186 Sn\n0.333333 0.666668 0.291814 Sn\n0.666668 0.333333 0.291814 Sn\n0.287700 0.287700 0.693623 O\n0.712301 -0.000000 0.693623 O\n-0.000000 0.712301 0.693623 O\n0.712301 0.712301 0.306377 O\n-0.000000 0.287700 0.306377 O\n0.287700 -0.000000 0.306377 O\n0.333333 0.666668 0.000000 O\n0.666668 0.333333 0.000000 O\n",
"nsites": 14,
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],
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"density": 5.956860894995605,
"density_atomic": 0.06569579013163693,
"volume": 213.1034571918188,
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"formula_full": "Ba1 Mg1 Sn4 O8",
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"formula_anonymous": "ABC4D8",
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}
]
}