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{
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{
"id": "jvasp-12763",
"created_at": "2022-09-04T14:38:11.336328Z",
"updated_at": "2022-09-04T14:38:11.336361Z",
"structure_string": "Li7 Sb1 O6\n1.0\n4.816933 -0.087847 3.308021\n1.694703 4.509827 3.308021\n-0.129359 -0.087847 5.842012\nLi Sb O\n7 1 6\ndirect\n0.654006 0.654006 0.654007 Li\n0.121332 0.725183 0.499449 Li\n0.725182 0.499448 0.121333 Li\n0.499448 0.121332 0.725183 Li\n0.935189 0.234356 0.487250 Li\n0.234356 0.487250 0.935189 Li\n0.487249 0.935189 0.234356 Li\n0.001699 0.001699 0.001699 Sb\n0.797940 0.076419 0.378567 O\n0.234745 0.882496 0.641368 O\n0.882495 0.641368 0.234746 O\n0.378566 0.797940 0.076420 O\n0.076420 0.378567 0.797940 O\n0.641368 0.234745 0.882496 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density_atomic": 0.10715353753652689,
"volume": 130.65364263151488,
"volume_molar": 5.620104476669425,
"formula_full": "Li7 Sb1 O6",
"formula_reduced": "Li7SbO6",
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{
"id": "jvasp-43691",
"created_at": "2022-09-04T14:38:11.343009Z",
"updated_at": "2022-09-04T14:38:11.343032Z",
"structure_string": "V3 Cu1 O8\n1.0\n6.172470 -0.058811 0.066577\n-5.021649 3.589690 -0.066577\n-1.753955 0.571667 6.297497\nV Cu O\n3 1 8\ndirect\n0.401142 0.598859 0.283562 V\n0.601907 0.398095 0.723240 V\n0.302467 0.697535 0.715674 V\n0.705016 0.294985 0.296795 Cu\n0.130670 0.869331 0.683467 O\n0.245288 0.754713 0.361133 O\n0.361306 0.638696 0.988769 O\n0.439978 0.560024 0.633068 O\n0.551703 0.448298 0.358782 O\n0.619948 0.380054 0.978051 O\n0.768462 0.231540 0.688624 O\n0.872123 0.127878 0.288840 O\n",
"nsites": 12,
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"elements": [
"V",
"Cu",
"O"
],
"chemical_system": "Cu-O-V",
"density": 4.1397697400422,
"density_atomic": 0.08687372556722615,
"volume": 138.13152275498936,
"volume_molar": 6.932062278530741,
"formula_full": "V3 Cu1 O8",
"formula_reduced": "V3CuO8",
"formula_anonymous": "AB3C8",
"energy_above_hull": 3.069414254166668,
"spacegroup": 8
},
{
"id": "jvasp-36998",
"created_at": "2022-09-04T14:38:11.391983Z",
"updated_at": "2022-09-04T14:38:11.392009Z",
"structure_string": "Tl1 Ni1 O3\n1.0\n3.797969 -0.019874 -0.018367\n0.019781 3.824829 -0.122485\n0.020730 0.414311 3.793243\nTl Ni O\n1 1 3\ndirect\n0.009975 0.974491 -0.009096 Tl\n0.510017 0.499488 0.500204 Ni\n0.010017 0.474234 0.563606 O\n0.510004 0.014154 0.422629 O\n0.509981 0.577632 0.992657 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tl",
"Ni",
"O"
],
"chemical_system": "Ni-O-Tl",
"density": 9.3411684568601,
"density_atomic": 0.09041846727190724,
"volume": 55.29843792821609,
"volume_molar": 6.660299540236801,
"formula_full": "Tl1 Ni1 O3",
"formula_reduced": "TlNiO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.4963910999999996,
"spacegroup": 6
},
{
"id": "jvasp-53396",
"created_at": "2022-09-04T14:38:11.487790Z",
"updated_at": "2022-09-04T14:38:11.487807Z",
"structure_string": "Al2 H2 O4\n1.0\n0.000000 3.820251 -0.018145\n3.899492 0.000000 0.000000\n0.000000 -0.018610 -3.921612\nAl H O\n2 2 4\ndirect\n0.000022 0.219286 0.238295 Al\n-0.000022 0.719285 0.761704 Al\n0.500022 0.449990 0.439771 H\n0.499978 0.949990 0.560227 H\n0.000004 0.227720 0.753101 O\n0.499986 0.745004 0.719387 O\n0.500014 0.245004 0.280611 O\n-0.000004 0.727720 0.246898 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 3.4101316819262495,
"density_atomic": 0.13693537127629682,
"volume": 58.42172059298152,
"volume_molar": 4.397797810654067,
"formula_full": "Al2 H2 O4",
"formula_reduced": "AlHO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.70010245,
"spacegroup": 26
},
{
"id": "jvasp-46392",
"created_at": "2022-09-04T14:38:11.495721Z",
"updated_at": "2022-09-04T14:38:11.495751Z",
"structure_string": "Co2 Bi2 O8\n1.0\n2.649137 -3.461235 4.456338\n-3.293572 2.854901 4.456338\n-3.565736 -3.354920 4.934229\nCo Bi O\n2 2 8\ndirect\n0.000000 0.500000 0.500000 Co\n0.500000 0.000001 -0.000001 Co\n-0.000000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.716507 0.778575 0.002422 O\n0.250249 0.749846 0.432165 O\n0.749846 0.250249 0.932164 O\n0.778575 0.716507 0.502422 O\n0.221426 0.283495 0.497577 O\n0.250155 0.749752 0.067835 O\n0.749752 0.250155 0.567834 O\n0.283495 0.221427 -0.002423 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Co",
"Bi",
"O"
],
"chemical_system": "Bi-Co-O",
"density": 6.473475735357452,
"density_atomic": 0.07047219139126511,
"volume": 170.2799325960421,
"volume_molar": 8.545414355805649,
"formula_full": "Co2 Bi2 O8",
"formula_reduced": "CoBiO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.3913398666666668,
"spacegroup": 74
},
{
"id": "jvasp-9446",
"created_at": "2022-09-04T14:38:11.535768Z",
"updated_at": "2022-09-04T14:38:11.535794Z",
"structure_string": "Mg4 Ge2 O8\n1.0\n5.096292 0.000000 2.942345\n1.698764 4.804829 2.942345\n0.000000 -0.000000 5.884690\nMg Ge O\n4 2 8\ndirect\n-0.000000 0.500000 0.000001 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.375000 0.375000 0.375001 Ge\n0.624999 0.625000 0.625001 Ge\n0.249512 0.249512 0.751462 O\n0.750487 0.750488 0.750489 O\n0.750487 0.248538 0.750489 O\n0.248537 0.750488 0.750489 O\n0.751462 0.249512 0.249513 O\n0.249512 0.249512 0.249513 O\n0.750487 0.750488 0.248540 O\n0.249512 0.751462 0.249513 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Ge",
"O"
],
"chemical_system": "Ge-Mg-O",
"density": 4.269488557878174,
"density_atomic": 0.09715657722068177,
"volume": 144.097295319496,
"volume_molar": 6.198387111066387,
"formula_full": "Mg4 Ge2 O8",
"formula_reduced": "Mg2GeO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.0582554357142857,
"spacegroup": 227
},
{
"id": "jvasp-44784",
"created_at": "2022-09-04T14:38:11.535777Z",
"updated_at": "2022-09-04T14:38:11.535803Z",
"structure_string": "Li2 Mn2 F8\n1.0\n5.982224 -1.285103 -0.693188\n-3.604079 7.058308 0.879449\n-1.770454 -2.408217 3.761191\nLi Mn F\n2 2 8\ndirect\n0.749589 0.500004 0.250294 Li\n0.249582 0.500003 0.750525 Li\n0.499581 0.000003 0.000434 Mn\n-0.000398 -0.000000 0.500394 Mn\n0.184672 0.887855 0.449520 F\n0.314435 0.112094 0.051231 F\n0.586209 0.652744 0.296478 F\n0.412993 0.347249 0.704313 F\n0.086214 0.652742 -0.203461 F\n0.912940 0.347264 0.204307 F\n0.814544 0.112149 0.551329 F\n0.684694 0.887894 -0.050419 F\n",
"nsites": 12,
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"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.23856386237928,
"density_atomic": 0.084874351843693,
"volume": 141.38546851114148,
"volume_molar": 7.095359939938681,
"formula_full": "Li2 Mn2 F8",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.356741395229885,
"spacegroup": 2
},
{
"id": "jvasp-13052",
"created_at": "2022-09-04T14:38:11.555374Z",
"updated_at": "2022-09-04T14:38:11.555400Z",
"structure_string": "Rb2 Mn2 Br6\n1.0\n3.715175 -6.434873 0.000000\n3.715175 6.434873 0.000000\n0.000000 0.000000 6.404964\nRb Mn Br\n2 2 6\ndirect\n0.333334 0.666668 0.750000 Rb\n0.666668 0.333334 0.250000 Rb\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.666968 0.833484 0.250000 Br\n0.833484 0.666968 0.750000 Br\n0.833484 0.166517 0.750000 Br\n0.166517 0.833484 0.250000 Br\n0.166517 0.333033 0.250000 Br\n0.333033 0.166517 0.750000 Br\n",
"nsites": 10,
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"elements": [
"Rb",
"Mn",
"Br"
],
"chemical_system": "Br-Mn-Rb",
"density": 4.122222289050936,
"density_atomic": 0.03265382460175344,
"volume": 306.24284052358826,
"volume_molar": 18.442374923752805,
"formula_full": "Rb2 Mn2 Br6",
"formula_reduced": "RbMnBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.4270487268505745,
"spacegroup": 194
},
{
"id": "jvasp-9884",
"created_at": "2022-09-04T14:38:11.557213Z",
"updated_at": "2022-09-04T14:38:11.557229Z",
"structure_string": "Mg2 Cu4 O8\n1.0\n4.852598 0.000000 -2.547676\n-1.337562 4.664615 -2.547676\n0.374012 0.496331 6.607634\nMg Cu O\n2 4 8\ndirect\n0.375000 0.624999 0.749999 Mg\n0.625000 0.375000 0.249999 Mg\n-0.000000 -0.000000 0.500000 Cu\n0.000000 0.500000 -0.000000 Cu\n0.500000 -0.000000 0.499999 Cu\n0.000000 0.000000 0.000000 Cu\n0.746593 0.770048 0.493182 O\n0.776868 0.253408 0.006816 O\n0.229951 0.253408 0.006816 O\n0.253408 0.229951 0.506816 O\n0.253408 0.776867 0.506815 O\n0.223132 0.746591 0.993182 O\n0.746592 0.223132 0.493183 O\n0.770049 0.746591 0.993182 O\n",
"nsites": 14,
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"elements": [
"Mg",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-O",
"density": 4.4200794504148515,
"density_atomic": 0.08650559689512312,
"volume": 161.83923933815745,
"volume_molar": 6.9615619984693815,
"formula_full": "Mg2 Cu4 O8",
"formula_reduced": "Mg(CuO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.11736485,
"spacegroup": 141
},
{
"id": "jvasp-9254",
"created_at": "2022-09-04T14:38:11.337888Z",
"updated_at": "2022-09-04T14:38:11.337907Z",
"structure_string": "Ca4 Ti4 O8\n1.0\n3.014439 -0.008686 0.018296\n-1.482502 8.155186 -0.146497\n-0.052057 -0.630652 8.303838\nCa Ti O\n4 4 8\ndirect\n0.731092 0.962220 0.326682 Ca\n0.268908 0.037780 0.673319 Ca\n0.876389 0.252941 0.059577 Ca\n0.123612 0.747059 0.940423 Ca\n0.584283 0.668307 0.597260 Ti\n0.050341 0.600848 0.278467 Ti\n0.949659 0.399152 0.721533 Ti\n0.415717 0.331693 0.402740 Ti\n0.852215 0.204340 0.532988 O\n0.529749 0.559248 0.805120 O\n0.470252 0.440753 0.194881 O\n0.147785 0.795661 0.467012 O\n0.686562 0.873075 0.774593 O\n0.618039 0.736066 0.159014 O\n0.313438 0.126925 0.225407 O\n0.381962 0.263935 0.840987 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.90962899927012,
"density_atomic": 0.07851789308365759,
"volume": 203.77520806566548,
"volume_molar": 7.669768664810781,
"formula_full": "Ca4 Ti4 O8",
"formula_reduced": "CaTiO2",
"formula_anonymous": "ABC2",
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"spacegroup": 12
},
{
"id": "jvasp-17806",
"created_at": "2022-09-04T14:38:11.346101Z",
"updated_at": "2022-09-04T14:38:11.346127Z",
"structure_string": "Ce1 Fe1 Ge3\n1.0\n3.996110 -0.000000 -1.595134\n-0.636733 3.945055 -1.595134\n0.009247 0.010858 5.826232\nCe Fe Ge\n1 1 3\ndirect\n0.326011 0.326011 0.652022 Ce\n0.000386 0.000386 0.000771 Fe\n0.589242 0.089241 0.178483 Ge\n0.773522 0.773522 0.547044 Ge\n0.089242 0.589242 0.178483 Ge\n",
"nsites": 5,
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],
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"density_atomic": 0.054354772342183055,
"volume": 91.98824288184268,
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"formula_full": "Ce1 Fe1 Ge3",
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"formula_anonymous": "ABC3",
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"spacegroup": 107
},
{
"id": "jvasp-10039",
"created_at": "2022-09-04T14:38:11.355408Z",
"updated_at": "2022-09-04T14:38:11.355434Z",
"structure_string": "Mg2 Sb4 O8\n1.0\n6.802713 -0.023364 0.033924\n-3.211122 5.994765 -0.040823\n-3.282825 -2.087606 5.597668\nMg Sb O\n2 4 8\ndirect\n0.249800 0.124773 0.875016 Mg\n0.750193 0.875449 0.124760 Mg\n0.065986 0.587105 0.005007 Sb\n0.582236 0.995156 0.559979 Sb\n0.435112 0.439538 0.522970 Sb\n0.916721 0.478209 0.412114 Sb\n0.002627 0.246410 0.293125 O\n0.953148 0.707280 0.209092 O\n0.498442 0.790411 0.243844 O\n0.525388 0.254047 0.219450 O\n0.465881 0.271201 0.746128 O\n0.973755 0.194160 0.728005 O\n0.546397 0.756391 0.754072 O\n0.034311 0.779861 0.806436 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.829795712616381,
"density_atomic": 0.06135807730826723,
"volume": 228.16881842080923,
"volume_molar": 9.814748154092813,
"formula_full": "Mg2 Sb4 O8",
"formula_reduced": "Mg(SbO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.722226464285714,
"spacegroup": 82
}
]
}