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{
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"results": [
{
"id": "jvasp-10332",
"created_at": "2022-09-04T14:37:20.190469Z",
"updated_at": "2022-09-04T14:37:20.190492Z",
"structure_string": "Mg2 Mn4 O10\n1.0\n3.654276 -0.000000 0.000000\n-1.827137 4.809533 -0.000000\n0.000000 -0.000000 11.258094\nMg Mn O\n2 4 10\ndirect\n0.911419 0.822836 0.750000 Mg\n0.088582 0.177165 0.250000 Mg\n0.224816 0.449633 0.597185 Mn\n0.775185 0.550367 0.402813 Mn\n0.775185 0.550367 0.097186 Mn\n0.224816 0.449633 0.902814 Mn\n0.691873 0.383746 0.250000 O\n0.308128 0.616254 0.750000 O\n0.227071 0.454140 0.079442 O\n0.772931 0.545860 0.920558 O\n0.772931 0.545860 0.579442 O\n0.227071 0.454140 0.420557 O\n0.053512 0.107022 0.623315 O\n0.946488 0.892977 0.376684 O\n0.053512 0.107022 0.876684 O\n0.946488 0.892977 0.123316 O\n",
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"density": 3.594885061626862,
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"volume": 197.86506636950512,
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{
"id": "jvasp-97453",
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"updated_at": "2022-09-04T14:35:42.164132Z",
"structure_string": "Rb6 Si10 O23\n1.0\n9.573685 0.000000 0.000000\n-4.786842 8.291054 -0.000000\n0.000000 -0.000000 8.188238\nRb Si O\n6 10 23\ndirect\n0.252911 -0.000000 0.500000 Rb\n0.747088 0.747088 0.500000 Rb\n-0.000000 0.241230 0.000000 Rb\n0.241230 -0.000000 0.000000 Rb\n0.758770 0.758770 0.000000 Rb\n-0.000000 0.252911 0.500000 Rb\n0.333333 0.666667 0.802091 Si\n0.604517 -0.000000 0.698867 Si\n0.604517 -0.000000 0.301133 Si\n0.395482 0.395482 0.698867 Si\n-0.000000 0.604517 0.698867 Si\n0.395482 0.395482 0.301133 Si\n0.333333 0.666667 0.197909 Si\n0.666667 0.333333 0.197909 Si\n-0.000000 0.604517 0.301133 Si\n0.666667 0.333333 0.802091 Si\n0.567332 0.149621 0.264210 O\n0.248848 0.248848 0.786462 O\n0.567332 0.149621 0.735790 O\n0.432668 0.582289 0.735790 O\n-0.000000 0.626608 0.500000 O\n0.417711 0.850379 0.735790 O\n-0.000000 0.751151 0.213538 O\n0.626608 -0.000000 0.500000 O\n0.751151 -0.000000 0.213538 O\n0.417711 0.850379 0.264210 O\n0.373392 0.373392 0.500000 O\n0.850379 0.417711 0.735790 O\n0.850379 0.417711 0.264210 O\n0.582289 0.432668 0.264210 O\n0.582289 0.432668 0.735790 O\n0.751151 -0.000000 0.786462 O\n0.149621 0.567332 0.735790 O\n0.432668 0.582289 0.264210 O\n-0.000000 0.751151 0.786462 O\n0.248848 0.248848 0.213538 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n0.149621 0.567332 0.264210 O\n",
"nsites": 39,
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"elements": [
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"O"
],
"chemical_system": "O-Rb-Si",
"density": 2.9678661565164903,
"density_atomic": 0.06000470043806736,
"volume": 649.9490825765068,
"volume_molar": 10.036115031047661,
"formula_full": "Rb6 Si10 O23",
"formula_reduced": "Rb6Si10O23",
"formula_anonymous": "A6B10C23",
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"spacegroup": 189
},
{
"id": "jvasp-65192",
"created_at": "2022-09-04T14:35:52.421688Z",
"updated_at": "2022-09-04T14:35:52.421712Z",
"structure_string": "Be1 Zn1 Fe4\n1.0\n0.000000 3.281894 3.281894\n3.281894 0.000000 3.281894\n3.281894 3.281894 0.000000\nBe Zn Fe\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Zn\n0.124221 0.625258 0.625258 Fe\n0.625258 0.625258 0.625258 Fe\n0.625258 0.124221 0.625258 Fe\n0.625258 0.625258 0.124221 Fe\n",
"nsites": 6,
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"elements": [
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"Zn",
"Fe"
],
"chemical_system": "Be-Fe-Zn",
"density": 6.994744721708121,
"density_atomic": 0.0848687107809067,
"volume": 70.69743306799292,
"volume_molar": 7.095831555102201,
"formula_full": "Be1 Zn1 Fe4",
"formula_reduced": "BeZnFe4",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-119004",
"created_at": "2022-09-04T14:38:51.039452Z",
"updated_at": "2022-09-04T14:38:51.039476Z",
"structure_string": "Li4 Fe3 Ni2 Sb3 O16\n1.0\n5.969305 -0.012818 0.065823\n2.980334 5.172076 0.065823\n0.019411 0.011190 9.419071\nLi Fe Ni Sb O\n4 3 2 3 16\ndirect\n0.660737 0.660738 0.142835 Li\n0.883078 0.883080 0.037624 Li\n0.986061 0.986063 0.493365 Li\n0.339297 0.339297 0.600292 Li\n0.837799 0.837801 0.780870 Fe\n0.172151 0.669170 0.283879 Fe\n0.669169 0.172151 0.283879 Fe\n0.674431 0.674433 0.499341 Ni\n0.347448 0.347449 0.012184 Ni\n0.173459 0.173459 0.277823 Sb\n0.341503 0.840642 0.790988 Sb\n0.840641 0.341504 0.790988 Sb\n0.173109 0.173109 0.902598 O\n0.151363 0.689172 0.894677 O\n0.340176 0.340177 0.390244 O\n0.504968 0.036003 0.158858 O\n0.036003 0.504968 0.158858 O\n0.840762 0.840764 0.382001 O\n0.970670 0.528877 0.664932 O\n0.519856 0.519858 0.664146 O\n0.835960 0.319044 0.393833 O\n0.000200 0.000200 0.179569 O\n0.002493 0.002493 0.680063 O\n0.679869 0.679870 0.904172 O\n0.481737 0.481738 0.170697 O\n0.319044 0.835961 0.393833 O\n0.528875 0.970671 0.664932 O\n0.689171 0.151363 0.894677 O\n",
"nsites": 28,
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-Ni-O-Sb",
"density": 5.326660128791796,
"density_atomic": 0.09616951185138897,
"volume": 291.15256447665536,
"volume_molar": 6.262006163976409,
"formula_full": "Li4 Fe3 Ni2 Sb3 O16",
"formula_reduced": "Li4Fe3Ni2Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
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"spacegroup": 8
},
{
"id": "jvasp-20527",
"created_at": "2022-09-04T14:38:28.851749Z",
"updated_at": "2022-09-04T14:38:28.851785Z",
"structure_string": "Pu1 O2\n1.0\n3.292641 -0.000000 1.901007\n1.097547 3.104332 1.901007\n0.000000 0.000000 3.802016\nPu O\n1 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.750000 0.749999 0.750002 O\n0.250000 0.250000 0.250001 O\n",
"nsites": 3,
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"elements": [
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"chemical_system": "O-Pu",
"density": 11.793149598561186,
"density_atomic": 0.07719599532043177,
"volume": 38.86211956394036,
"volume_molar": 7.80110514153329,
"formula_full": "Pu1 O2",
"formula_reduced": "PuO2",
"formula_anonymous": "AB2",
"energy_above_hull": 2.6285123333333336,
"spacegroup": 225
},
{
"id": "jvasp-20256",
"created_at": "2022-09-04T14:37:52.127458Z",
"updated_at": "2022-09-04T14:37:52.127489Z",
"structure_string": "Pu1 O2\n1.0\n3.292641 -0.000000 1.901007\n1.097547 3.104332 1.901007\n0.000000 0.000000 3.802016\nPu O\n1 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.750000 0.749999 0.750002 O\n0.250000 0.250000 0.250001 O\n",
"nsites": 3,
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"elements": [
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"chemical_system": "O-Pu",
"density": 11.793149598561186,
"density_atomic": 0.07719599532043177,
"volume": 38.86211956394036,
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"formula_full": "Pu1 O2",
"formula_reduced": "PuO2",
"formula_anonymous": "AB2",
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"spacegroup": 225
},
{
"id": "jvasp-8249",
"created_at": "2022-09-04T14:37:09.709340Z",
"updated_at": "2022-09-04T14:37:09.709368Z",
"structure_string": "Y1 Cr1 O3\n1.0\n3.810137 0.000000 -0.000000\n0.000000 3.810137 0.000000\n-0.000000 0.000000 3.810137\nY Cr O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"O"
],
"chemical_system": "Cr-O-Y",
"density": 5.670999708634709,
"density_atomic": 0.09039579509894316,
"volume": 55.31230733163225,
"volume_molar": 6.661970010229389,
"formula_full": "Y1 Cr1 O3",
"formula_reduced": "YCrO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.62851867,
"spacegroup": 221
},
{
"id": "jvasp-7856",
"created_at": "2022-09-04T14:37:03.320985Z",
"updated_at": "2022-09-04T14:37:03.321020Z",
"structure_string": "Y1 Cr1 O3\n1.0\n3.810479 0.000000 0.000000\n0.000000 3.810479 0.000000\n0.000000 0.000000 3.810436\nY Cr O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Cr-O-Y",
"density": 5.669536865403859,
"density_atomic": 0.09037247736243254,
"volume": 55.326578909061524,
"volume_molar": 6.663688919192316,
"formula_full": "Y1 Cr1 O3",
"formula_reduced": "YCrO3",
"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-78817",
"created_at": "2022-09-04T14:37:10.807506Z",
"updated_at": "2022-09-04T14:37:10.807532Z",
"structure_string": "Pu1 O2\n1.0\n-2.689794 -2.689794 0.000000\n-2.689794 0.000000 -2.689794\n-0.000000 -2.689794 -2.689794\nPu O\n1 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.250000 0.250000 0.250000 O\n0.749999 0.749999 0.749999 O\n",
"nsites": 3,
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"elements": [
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],
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"density": 11.775225537211927,
"density_atomic": 0.0770786673967523,
"volume": 38.92127486529956,
"volume_molar": 7.812979859916134,
"formula_full": "Pu1 O2",
"formula_reduced": "PuO2",
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"spacegroup": 225
},
{
"id": "jvasp-78966",
"created_at": "2022-09-04T14:37:12.444877Z",
"updated_at": "2022-09-04T14:37:12.444903Z",
"structure_string": "Pu1 O2\n1.0\n-2.689794 -2.689794 0.000000\n-2.689794 0.000000 -2.689794\n-0.000000 -2.689794 -2.689794\nPu O\n1 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.250000 0.250000 0.250000 O\n0.749999 0.749999 0.749999 O\n",
"nsites": 3,
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"elements": [
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"density": 11.775225537211927,
"density_atomic": 0.0770786673967523,
"volume": 38.92127486529956,
"volume_molar": 7.812979859916134,
"formula_full": "Pu1 O2",
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"spacegroup": 225
},
{
"id": "jvasp-95480",
"created_at": "2022-09-04T14:35:41.994647Z",
"updated_at": "2022-09-04T14:35:41.994679Z",
"structure_string": "Rb6 Si10 O23\n1.0\n9.611258 0.000000 -0.000000\n-4.805630 8.323594 -0.000000\n-0.000000 -0.000000 8.228410\nRb Si O\n6 10 23\ndirect\n0.253109 -0.000000 0.500000 Rb\n0.746891 0.746891 0.500000 Rb\n-0.000000 0.239748 0.000000 Rb\n0.239748 -0.000000 0.000000 Rb\n0.760251 0.760251 0.000000 Rb\n-0.000000 0.253109 0.500000 Rb\n0.333333 0.666667 0.802606 Si\n0.605240 -0.000000 0.698581 Si\n0.605240 -0.000000 0.301419 Si\n0.394760 0.394760 0.698581 Si\n-0.000000 0.605239 0.698581 Si\n0.394760 0.394760 0.301419 Si\n0.333333 0.666667 0.197394 Si\n0.666667 0.333333 0.197394 Si\n-0.000000 0.605239 0.301419 Si\n0.666667 0.333333 0.802606 Si\n0.569403 0.149814 0.263284 O\n0.247736 0.247736 0.784505 O\n0.569403 0.149814 0.736716 O\n0.430597 0.580411 0.736716 O\n-0.000000 0.625149 0.500000 O\n0.419589 0.850186 0.736716 O\n-0.000000 0.752263 0.215495 O\n0.625149 -0.000000 0.500000 O\n0.752264 -0.000000 0.215495 O\n0.419589 0.850186 0.263284 O\n0.374851 0.374851 0.500000 O\n0.850186 0.419589 0.736716 O\n0.850186 0.419589 0.263284 O\n0.580411 0.430597 0.263284 O\n0.580411 0.430597 0.736716 O\n0.752264 -0.000000 0.784505 O\n0.149814 0.569403 0.736716 O\n0.430597 0.580411 0.263284 O\n-0.000000 0.752263 0.784505 O\n0.247736 0.247736 0.215495 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n0.149814 0.569403 0.263284 O\n",
"nsites": 39,
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"elements": [
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],
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"density": 2.9303304588626644,
"density_atomic": 0.05924579886546567,
"volume": 658.2745232039241,
"volume_molar": 10.164671378092097,
"formula_full": "Rb6 Si10 O23",
"formula_reduced": "Rb6Si10O23",
"formula_anonymous": "A6B10C23",
"energy_above_hull": 2.628622474358974,
"spacegroup": 189
},
{
"id": "jvasp-98154",
"created_at": "2022-09-04T14:36:14.590521Z",
"updated_at": "2022-09-04T14:36:14.590548Z",
"structure_string": "B12 H24 N12 Cl24\n1.0\n10.245741 0.000000 0.000000\n0.000000 11.946005 0.000000\n0.000000 0.000000 8.105349\nB H N Cl\n12 24 12 24\ndirect\n0.537388 0.250000 0.795275 B\n0.667864 0.364700 0.036461 B\n0.832136 0.635300 0.536461 B\n0.332136 0.864700 0.963539 B\n0.832136 0.864700 0.536461 B\n0.332136 0.635300 0.963539 B\n0.167864 0.135300 0.463539 B\n0.667864 0.135300 0.036461 B\n0.962612 0.750000 0.295275 B\n0.462612 0.750000 0.204725 B\n0.037388 0.250000 0.704725 B\n0.167864 0.364700 0.463539 B\n0.809476 0.630355 0.275549 H\n0.554117 0.426404 0.836696 H\n0.945883 0.573596 0.336696 H\n0.445883 0.926404 0.163304 H\n0.945883 0.926404 0.336696 H\n0.445883 0.573596 0.163304 H\n0.054117 0.426404 0.663304 H\n0.554117 0.073596 0.836696 H\n0.190524 0.130355 0.724452 H\n0.690524 0.369646 0.775549 H\n0.309476 0.869646 0.224451 H\n0.054117 0.073596 0.663304 H\n0.309476 0.630355 0.224451 H\n0.809476 0.869646 0.275549 H\n0.828297 0.250000 0.026600 H\n0.328297 0.250000 0.473400 H\n0.671703 0.750000 0.526600 H\n0.756275 0.250000 0.206215 H\n0.171703 0.750000 0.973400 H\n0.243725 0.750000 0.793785 H\n0.743725 0.750000 0.706215 H\n0.690524 0.130355 0.775549 H\n0.190524 0.369646 0.724452 H\n0.256275 0.250000 0.293785 H\n0.887084 0.856900 0.355101 N\n0.612916 0.356900 0.855101 N\n0.887084 0.643101 0.355101 N\n0.387084 0.856900 0.144899 N\n0.387084 0.643101 0.144899 N\n0.112916 0.143101 0.644899 N\n0.612916 0.143101 0.855101 N\n0.763473 0.750000 0.581502 N\n0.263473 0.750000 0.918499 N\n0.236527 0.250000 0.418499 N\n0.736527 0.250000 0.081501 N\n0.112916 0.356900 0.644899 N\n0.707036 0.522688 0.535823 Cl\n0.792964 0.477313 0.035823 Cl\n0.292964 0.022688 0.464177 Cl\n0.368030 0.250000 0.874072 Cl\n0.631969 0.750000 0.125929 Cl\n0.207036 0.977313 0.964178 Cl\n0.131970 0.750000 0.374071 Cl\n0.538496 0.250000 0.565008 Cl\n0.038496 0.250000 0.934992 Cl\n0.868030 0.250000 0.625929 Cl\n0.707036 0.977313 0.535823 Cl\n0.792964 0.022688 0.035823 Cl\n0.292964 0.477313 0.464177 Cl\n0.035609 0.105286 0.315159 Cl\n0.535609 0.394714 0.184841 Cl\n0.964391 0.605287 0.684841 Cl\n0.464391 0.894714 0.815159 Cl\n0.964391 0.894714 0.684841 Cl\n0.464391 0.605287 0.815159 Cl\n0.035609 0.394714 0.315159 Cl\n0.535609 0.105286 0.184841 Cl\n0.461504 0.750000 0.434992 Cl\n0.207036 0.522688 0.964178 Cl\n0.961504 0.750000 0.065008 Cl\n",
"nsites": 72,
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"elements": [
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"Cl"
],
"chemical_system": "B-Cl-H-N",
"density": 1.9631931368587001,
"density_atomic": 0.07257628125667011,
"volume": 992.059647495136,
"volume_molar": 8.297670610460681,
"formula_full": "B12 H24 N12 Cl24",
"formula_reduced": "BH2NCl2",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 2.628647328055555,
"spacegroup": 62
}
]
}