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{
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{
"id": "jvasp-45906",
"created_at": "2022-09-04T14:38:10.662294Z",
"updated_at": "2022-09-04T14:38:10.662317Z",
"structure_string": "Li2 Mn2 Co2 O8\n1.0\n-2.861885 1.606229 4.654204\n-2.861885 4.923436 -0.037035\n-2.861885 -1.606229 -4.654204\nLi Mn Co O\n2 2 2 8\ndirect\n0.749999 0.125318 0.624681 Li\n0.249998 0.874683 0.375317 Li\n0.499998 0.500001 -0.000001 Mn\n-0.000001 0.500000 0.499999 Mn\n0.499999 0.000000 -0.000000 Co\n-0.000001 0.500001 -0.000000 Co\n0.527864 0.737805 0.790060 O\n0.972131 0.737806 0.234327 O\n0.973263 0.286427 0.240308 O\n0.526733 0.732957 0.240308 O\n0.473264 0.267045 0.759690 O\n0.026733 0.713574 0.759690 O\n0.027866 0.262196 0.765670 O\n0.472133 0.262196 0.209937 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.667478508516097,
"density_atomic": 0.1064648332988691,
"volume": 131.49882046683965,
"volume_molar": 5.656460047323408,
"formula_full": "Li2 Mn2 Co2 O8",
"formula_reduced": "LiMnCoO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.653248877339901,
"spacegroup": 74
},
{
"id": "jvasp-30454",
"created_at": "2022-09-04T14:38:05.493422Z",
"updated_at": "2022-09-04T14:38:05.493431Z",
"structure_string": "Mg4 Pb2 O8\n1.0\n5.430465 -0.000012 -0.000278\n-0.000018 9.506627 0.000029\n-0.000164 0.000009 3.181258\nMg Pb O\n4 2 8\ndirect\n0.057566 0.323185 0.500019 Mg\n0.442430 0.823182 0.499996 Mg\n0.557586 0.176827 0.499983 Mg\n0.942415 0.676827 0.500011 Mg\n0.000023 0.000001 0.000009 Pb\n0.499978 0.500004 -0.000011 Pb\n0.152558 0.787069 0.000013 O\n0.270876 0.034266 0.500046 O\n0.229126 0.534266 0.499950 O\n0.347443 0.287073 -0.000002 O\n0.652548 0.712925 0.000006 O\n0.770819 0.465726 0.500031 O\n0.729180 0.965723 0.499970 O\n0.847447 0.212929 -0.000018 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Pb",
"O"
],
"chemical_system": "Mg-O-Pb",
"density": 6.467039437439655,
"density_atomic": 0.08524436337452289,
"volume": 164.23373283334533,
"volume_molar": 7.064561833304565,
"formula_full": "Mg4 Pb2 O8",
"formula_reduced": "Mg2PbO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.045356131428571,
"spacegroup": 55
},
{
"id": "jvasp-44966",
"created_at": "2022-09-04T14:38:07.456994Z",
"updated_at": "2022-09-04T14:38:07.457017Z",
"structure_string": "Be2 Co4 O8\n1.0\n-3.866298 3.866298 0.000000\n3.866298 0.000000 3.866298\n3.866298 3.866298 0.000000\nBe Co O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.500000 0.250000 Be\n0.625000 0.250000 0.125000 Co\n0.625000 0.250000 0.625000 Co\n0.625000 0.750000 0.625000 Co\n0.125000 0.750000 0.625000 Co\n0.867609 0.245073 0.377465 O\n0.872536 0.254927 0.872536 O\n0.872536 0.745073 0.382392 O\n0.377465 0.245073 0.377465 O\n0.377465 0.754928 0.377465 O\n0.382392 0.254927 0.872536 O\n0.872536 0.745073 0.872536 O\n0.377465 0.754928 0.867609 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Be",
"Co",
"O"
],
"chemical_system": "Be-Co-O",
"density": 5.4842196403463195,
"density_atomic": 0.12111894118997112,
"volume": 115.58885722127852,
"volume_molar": 4.97208834624344,
"formula_full": "Be2 Co4 O8",
"formula_reduced": "Be(CoO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.7009359857142856,
"spacegroup": 227
},
{
"id": "jvasp-47439",
"created_at": "2022-09-04T14:38:10.741945Z",
"updated_at": "2022-09-04T14:38:10.741974Z",
"structure_string": "Li3 Mn3 O5 F3\n1.0\n5.719584 0.015963 0.007361\n-2.630843 5.180621 0.009279\n-2.858246 -1.784052 4.829132\nLi Mn O F\n3 3 5 3\ndirect\n0.007562 0.027923 0.991046 Li\n0.242073 0.619379 0.871744 Li\n0.499196 0.226704 0.754185 Li\n0.750889 0.130749 0.383031 Mn\n0.749243 0.612296 0.389238 Mn\n0.248296 0.625854 0.373981 Mn\n0.755022 0.383740 0.595900 O\n0.301630 0.425407 0.161253 O\n0.715553 0.871721 0.576715 O\n0.783331 0.376595 0.176305 O\n0.197240 0.827517 0.586919 O\n0.264609 0.380514 0.647267 F\n0.239455 0.870135 0.100070 F\n0.745890 0.871462 0.142343 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.732522101447344,
"density_atomic": 0.09753881169274345,
"volume": 143.5326077592716,
"volume_molar": 6.174096911258584,
"formula_full": "Li3 Mn3 O5 F3",
"formula_reduced": "Li3Mn3O5F3",
"formula_anonymous": "A3B3C3D5",
"energy_above_hull": 2.1685007194027093,
"spacegroup": 1
},
{
"id": "jvasp-44523",
"created_at": "2022-09-04T14:38:05.467393Z",
"updated_at": "2022-09-04T14:38:05.467430Z",
"structure_string": "Li2 Cr2 Sn2 O8\n1.0\n6.283683 0.000000 0.000000\n3.141841 5.228053 0.041495\n3.141841 1.781805 4.915224\nLi Cr Sn O\n2 2 2 8\ndirect\n0.124707 0.125292 0.125293 Li\n0.875292 0.874706 0.874708 Li\n0.500000 -0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.499999 0.500000 Sn\n0.500000 0.499999 0.500000 Sn\n0.275482 0.258316 0.258316 O\n0.263560 0.250751 0.722130 O\n0.263560 0.722129 0.250752 O\n0.707884 0.258316 0.258316 O\n0.292116 0.741683 0.741684 O\n0.736440 0.749247 0.277870 O\n0.736440 0.277869 0.749248 O\n0.724518 0.741683 0.741684 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Sn",
"O"
],
"chemical_system": "Cr-Li-O-Sn",
"density": 4.9843687457731765,
"density_atomic": 0.08695245183533787,
"volume": 161.00753577957576,
"volume_molar": 6.92578602775244,
"formula_full": "Li2 Cr2 Sn2 O8",
"formula_reduced": "LiCrSnO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.2448947285714294,
"spacegroup": 74
},
{
"id": "jvasp-10054",
"created_at": "2022-09-04T14:38:11.395142Z",
"updated_at": "2022-09-04T14:38:11.395166Z",
"structure_string": "Zn2 Cr4 O8\n1.0\n5.933672 -0.063047 0.025466\n2.912236 5.170234 0.025466\n2.969428 1.714400 4.849056\nZn Cr O\n2 4 8\ndirect\n0.125001 0.624999 0.625001 Zn\n0.625000 0.124999 0.625001 Zn\n0.000896 0.000896 0.999105 Cr\n0.249104 0.249103 0.250897 Cr\n0.625000 0.624999 0.125001 Cr\n0.625000 0.624999 0.625002 Cr\n0.384296 0.384295 0.375196 O\n0.408457 0.858329 0.366608 O\n0.384296 0.384295 0.856214 O\n0.858331 0.408455 0.366608 O\n0.391670 0.841542 0.883395 O\n0.841544 0.391668 0.883395 O\n0.865704 0.865702 0.393789 O\n0.865704 0.865702 0.874807 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-O-Zn",
"density": 5.197916234183699,
"density_atomic": 0.09388140925417185,
"volume": 149.1243059858294,
"volume_molar": 6.414625438456967,
"formula_full": "Zn2 Cr4 O8",
"formula_reduced": "ZnCr2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.6191198857142863,
"spacegroup": 74
},
{
"id": "jvasp-10055",
"created_at": "2022-09-04T14:38:10.796492Z",
"updated_at": "2022-09-04T14:38:10.796510Z",
"structure_string": "Mg2 Co4 O8\n1.0\n5.764526 0.001760 0.000617\n-0.001785 5.764558 -0.000731\n-2.881791 -2.882605 4.076172\nMg Co O\n2 4 8\ndirect\n0.125004 0.875010 0.250006 Mg\n0.874998 0.124991 0.749994 Mg\n0.000000 0.500001 0.500000 Co\n0.500001 0.500001 0.500000 Co\n0.500001 0.000000 0.000000 Co\n0.500001 0.500000 0.000000 Co\n0.735849 0.264154 0.028284 O\n0.735846 0.707558 0.471712 O\n0.735869 0.264150 0.471715 O\n0.707566 0.735874 0.971717 O\n0.264133 0.735851 0.528285 O\n0.264156 0.292443 0.528289 O\n0.292436 0.264128 0.028284 O\n0.264153 0.735847 0.971716 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Mg-O",
"density": 5.055060286141013,
"density_atomic": 0.10335986620860432,
"volume": 135.4490917368714,
"volume_molar": 5.826382116097089,
"formula_full": "Mg2 Co4 O8",
"formula_reduced": "Mg(CoO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.255020692857143,
"spacegroup": 227
},
{
"id": "jvasp-44721",
"created_at": "2022-09-04T14:38:09.969981Z",
"updated_at": "2022-09-04T14:38:09.969991Z",
"structure_string": "Li2 Mn2 Ni2 O8\n1.0\n5.766875 0.000000 0.000000\n2.883437 4.952762 0.039649\n2.883437 1.688303 4.656292\nLi Mn Ni O\n2 2 2 8\ndirect\n0.122077 0.127923 0.127923 Li\n0.877923 0.872076 0.872077 Li\n0.500000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000001 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.265205 0.263033 0.263033 O\n0.266392 0.256306 0.710910 O\n0.266392 0.710910 0.256306 O\n0.708729 0.263033 0.263033 O\n0.291272 0.736966 0.736967 O\n0.733608 0.743693 0.289090 O\n0.733609 0.289089 0.743693 O\n0.734796 0.736966 0.736967 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.622474730888727,
"density_atomic": 0.10557528687281016,
"volume": 132.6067909895072,
"volume_molar": 5.704119721933657,
"formula_full": "Li2 Mn2 Ni2 O8",
"formula_reduced": "LiMnNiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.3212176630541874,
"spacegroup": 74
},
{
"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,
"nelements": 4,
"elements": [
"Li",
"V",
"Co",
"O"
],
"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",
"energy_above_hull": 2.634787014285714,
"spacegroup": 74
},
{
"id": "jvasp-43060",
"created_at": "2022-09-04T14:38:07.689655Z",
"updated_at": "2022-09-04T14:38:07.689683Z",
"structure_string": "Na4 Co4 O6\n1.0\n0.000000 5.724506 0.007727\n5.587556 0.000000 0.000000\n0.000000 -2.837232 -5.384052\nNa Co O\n4 4 6\ndirect\n0.140885 0.346882 0.892862 Na\n0.140885 0.153119 0.392862 Na\n0.859116 0.846882 0.607137 Na\n0.859116 0.653119 0.107137 Na\n0.345199 0.628736 0.591824 Co\n0.654801 0.128735 0.908174 Co\n0.345199 0.871265 0.091825 Co\n0.654801 0.371265 0.408174 Co\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.339766 0.925994 0.754508 O\n0.339766 0.574007 0.254509 O\n0.660234 0.425994 0.745490 O\n0.660234 0.074007 0.245491 O\n",
"nsites": 14,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 4.088230773893664,
"density_atomic": 0.08135193998025074,
"volume": 172.09177806206816,
"volume_molar": 7.402577936631817,
"formula_full": "Na4 Co4 O6",
"formula_reduced": "Na2Co2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.859448614285714,
"spacegroup": 14
},
{
"id": "jvasp-86029",
"created_at": "2022-09-04T14:38:11.988557Z",
"updated_at": "2022-09-04T14:38:11.988580Z",
"structure_string": "Na2 Ca2 V2 O8\n1.0\n5.528233 0.017025 -0.000000\n-2.348746 5.004502 0.000000\n-0.000000 0.000000 7.130291\nNa Ca V O\n2 2 2 8\ndirect\n0.499999 0.499999 0.000000 Na\n0.499999 0.499999 0.500000 Na\n0.819206 0.180792 0.250000 Ca\n0.180792 0.819207 0.750000 Ca\n0.144891 0.855108 0.250000 V\n0.855107 0.144891 0.750000 V\n0.258839 0.199850 0.250000 O\n0.252518 0.747481 0.053675 O\n0.800149 0.741160 0.250000 O\n0.747480 0.252518 0.553675 O\n0.199849 0.258839 0.750000 O\n0.252518 0.747481 0.446325 O\n0.747480 0.252518 0.946325 O\n0.741159 0.800149 0.750000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Ca",
"V",
"O"
],
"chemical_system": "Ca-Na-O-V",
"density": 2.992499839643251,
"density_atomic": 0.07086737009875123,
"volume": 197.5521312628292,
"volume_molar": 8.497762442162529,
"formula_full": "Na2 Ca2 V2 O8",
"formula_reduced": "NaCaVO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.7034239457142863,
"spacegroup": 63
},
{
"id": "jvasp-10051",
"created_at": "2022-09-04T14:38:11.993013Z",
"updated_at": "2022-09-04T14:38:11.993024Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n5.960968 -0.008541 -0.037031\n2.973087 5.166621 -0.037031\n2.947782 1.701904 4.813709\nMg Mn O\n2 4 8\ndirect\n0.125000 0.624999 0.625000 Mg\n0.625000 0.125000 0.625000 Mg\n0.991373 0.991372 0.008628 Mn\n0.258628 0.258627 0.241373 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.624999 0.625000 Mn\n0.397874 0.397873 0.366507 O\n0.399973 0.844055 0.377986 O\n0.397874 0.397873 0.837747 O\n0.844056 0.399972 0.377986 O\n0.405945 0.850027 0.872014 O\n0.850028 0.405944 0.872014 O\n0.852127 0.852126 0.412254 O\n0.852127 0.852126 0.883494 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.4134252942526695,
"density_atomic": 0.09387885173447867,
"volume": 149.12836854456594,
"volume_molar": 6.414800190603803,
"formula_full": "Mg2 Mn4 O8",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.510508218965517,
"spacegroup": 74
}
]
}