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{
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"results": [
{
"id": "jvasp-48917",
"created_at": "2022-09-04T14:35:46.722409Z",
"updated_at": "2022-09-04T14:35:46.722420Z",
"structure_string": "Li1 Mn7 O9 F3\n1.0\n4.286152 2.474611 3.356852\n-4.286152 2.474612 3.356852\n0.000000 -4.949223 3.356852\nLi Mn O F\n1 7 9 3\ndirect\n0.535232 0.535232 0.535232 Li\n0.084089 0.754695 0.548581 Mn\n0.419418 0.942281 0.240333 Mn\n0.240333 0.419418 0.942281 Mn\n0.981508 0.981508 0.981508 Mn\n0.754695 0.548581 0.084089 Mn\n0.548581 0.084089 0.754695 Mn\n0.942281 0.240333 0.419418 Mn\n0.872409 0.058069 0.689815 O\n0.959204 0.300950 0.089003 O\n0.849037 0.573350 0.407932 O\n0.300950 0.089003 0.959204 O\n0.058069 0.689815 0.872408 O\n0.689815 0.872409 0.058069 O\n0.407932 0.849037 0.573350 O\n0.089003 0.959204 0.300950 O\n0.573350 0.407933 0.849037 O\n0.389621 0.583758 0.220707 F\n0.220707 0.389621 0.583758 F\n0.583758 0.220707 0.389621 F\n",
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"density": 4.60550549493669,
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"volume": 213.627933639018,
"volume_molar": 6.432487433210527,
"formula_full": "Li1 Mn7 O9 F3",
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"spacegroup": 146
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{
"id": "jvasp-15965",
"created_at": "2022-09-04T14:37:57.340943Z",
"updated_at": "2022-09-04T14:37:57.340966Z",
"structure_string": "Mn2 Co2 Si2\n1.0\n1.983993 -3.436376 -0.000000\n1.983993 3.436376 -0.000000\n-0.000000 -0.000000 5.094693\nMn Co Si\n2 2 2\ndirect\n0.333332 0.666667 0.250000 Mn\n0.666667 0.333332 0.749999 Mn\n0.666667 0.333332 0.250000 Co\n0.333332 0.666667 0.749999 Co\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n",
"nsites": 6,
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"elements": [
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],
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"volume": 69.4686449242593,
"volume_molar": 6.97249930233915,
"formula_full": "Mn2 Co2 Si2",
"formula_reduced": "MnCoSi",
"formula_anonymous": "ABC",
"energy_above_hull": 3.1664422471264366,
"spacegroup": 194
},
{
"id": "jvasp-99556",
"created_at": "2022-09-04T14:36:37.759907Z",
"updated_at": "2022-09-04T14:36:37.759918Z",
"structure_string": "Fe3 Co3 Ge2\n1.0\n3.861035 -0.003994 5.811596\n1.751593 3.440862 5.811596\n-0.006522 -0.003994 6.977263\nFe Co Ge\n3 3 2\ndirect\n0.877605 0.877606 0.877604 Fe\n0.123048 0.123048 0.123047 Fe\n0.626849 0.626850 0.626849 Fe\n0.755064 0.755065 0.755063 Co\n0.245129 0.245129 0.245129 Co\n0.372531 0.372532 0.372531 Co\n0.000853 0.000853 0.000853 Ge\n0.498922 0.498923 0.498922 Ge\n",
"nsites": 8,
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"elements": [
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"Co",
"Ge"
],
"chemical_system": "Co-Fe-Ge",
"density": 8.74941110916987,
"density_atomic": 0.08609250933117084,
"volume": 92.9232991598202,
"volume_molar": 6.9949648428003375,
"formula_full": "Fe3 Co3 Ge2",
"formula_reduced": "Fe3Co3Ge2",
"formula_anonymous": "A2B3C3",
"energy_above_hull": 3.1665788875,
"spacegroup": 160
},
{
"id": "jvasp-30444",
"created_at": "2022-09-04T14:38:04.116170Z",
"updated_at": "2022-09-04T14:38:04.116194Z",
"structure_string": "Mg2 H8 N4 O16\n1.0\n5.645984 0.000000 0.034188\n0.000000 5.966101 0.000000\n-0.082272 0.000000 8.546176\nMg H N O\n2 8 4 16\ndirect\n0.000000 0.500001 0.000000 Mg\n0.999998 0.000000 0.500001 Mg\n0.581158 0.276114 -0.011469 H\n0.218087 0.834556 0.110804 H\n0.781911 0.334554 0.389198 H\n0.418843 0.776115 0.511471 H\n0.581157 0.223885 0.488530 H\n0.218088 0.665445 0.610804 H\n0.781912 0.165445 0.889197 H\n0.418844 0.723886 0.011470 H\n0.252673 0.149201 0.800548 N\n0.747328 0.649203 0.699453 N\n0.747327 0.850798 0.199452 N\n0.252672 0.350796 0.300547 N\n0.246192 0.749099 0.513373 O\n0.948416 0.614803 0.764678 O\n0.561622 0.574586 0.754970 O\n0.438380 0.074587 0.745032 O\n0.051583 0.114803 0.735323 O\n0.743171 0.765729 0.572693 O\n0.753808 0.250900 0.486627 O\n0.246191 0.750901 0.013374 O\n0.948417 0.885197 0.264679 O\n0.561620 0.925412 0.254969 O\n0.438378 0.425415 0.245030 O\n0.051584 0.385197 0.235323 O\n0.743172 0.734271 0.072692 O\n0.256828 0.265728 0.927308 O\n0.256829 0.234272 0.427308 O\n0.753809 0.249098 0.986628 O\n",
"nsites": 30,
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"elements": [
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],
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"density_atomic": 0.10420627278836056,
"volume": 287.8905386140141,
"volume_molar": 5.779057823352694,
"formula_full": "Mg2 H8 N4 O16",
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"formula_anonymous": "AB2C4D8",
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"spacegroup": 14
},
{
"id": "jvasp-76246",
"created_at": "2022-09-04T14:36:40.071754Z",
"updated_at": "2022-09-04T14:36:40.071780Z",
"structure_string": "Sc10 Si6\n1.0\n7.896434 -0.000000 -0.000000\n-3.948216 6.838512 0.000000\n-0.000000 -0.000000 5.823690\nSc Si\n10 6\ndirect\n-0.000000 0.758115 0.750000 Sc\n-0.000000 0.241885 0.250000 Sc\n0.758114 0.758115 0.250000 Sc\n0.758114 0.000000 0.750000 Sc\n0.241885 0.241885 0.750000 Sc\n0.241885 0.000000 0.250000 Sc\n0.333332 0.666667 0.500000 Sc\n0.666666 0.333333 0.000000 Sc\n0.666666 0.333333 0.500000 Sc\n0.333332 0.666667 0.000000 Sc\n0.394074 0.000000 0.750000 Si\n0.394073 0.394074 0.250000 Si\n-0.000000 0.605926 0.250000 Si\n-0.000000 0.394074 0.750000 Si\n0.605926 0.605926 0.750000 Si\n0.605926 0.000000 0.250000 Si\n",
"nsites": 16,
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"elements": [
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"density": 3.263603416825204,
"density_atomic": 0.050877892159847726,
"volume": 314.47843691580886,
"volume_molar": 11.836458831823633,
"formula_full": "Sc10 Si6",
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"formula_anonymous": "A3B5",
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"spacegroup": 193
},
{
"id": "jvasp-30532",
"created_at": "2022-09-04T14:37:16.688503Z",
"updated_at": "2022-09-04T14:37:16.688525Z",
"structure_string": "Mn8 Zn2 O18\n1.0\n4.441758 0.000080 0.000122\n0.000253 8.377793 0.000055\n0.000467 0.000058 8.377993\nMn Zn O\n8 2 18\ndirect\n0.580019 0.533561 0.340326 Mn\n0.419981 0.840331 0.466441 Mn\n0.580035 0.340331 0.966435 Mn\n0.419961 0.033559 0.840331 Mn\n0.580039 0.966442 0.159669 Mn\n0.580016 0.159668 0.533559 Mn\n0.419982 0.466438 0.659671 Mn\n0.419970 0.659670 0.033562 Mn\n0.969842 0.749993 0.750008 Zn\n0.030159 0.250006 0.249993 Zn\n0.551638 0.857339 0.956282 O\n0.551634 0.543724 0.857334 O\n0.448369 0.456277 0.142662 O\n0.448353 0.357341 0.456284 O\n0.448365 0.142662 0.043718 O\n0.448368 0.043722 0.357341 O\n0.946886 0.181433 0.484123 O\n0.946900 0.015881 0.181428 O\n0.053104 0.515870 0.681438 O\n0.946899 0.318569 0.015863 O\n0.053111 0.818566 0.515879 O\n0.053101 0.984120 0.818573 O\n0.551646 0.642657 0.543713 O\n0.053103 0.681432 0.984134 O\n0.500000 0.250000 0.750000 O\n0.499999 0.750001 0.249998 O\n0.946897 0.484128 0.318559 O\n0.551630 0.956277 0.642659 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Mn-O-Zn",
"density": 4.571613939219927,
"density_atomic": 0.08981182477053999,
"volume": 311.7629562870717,
"volume_molar": 6.705287166123117,
"formula_full": "Mn8 Zn2 O18",
"formula_reduced": "Mn4ZnO9",
"formula_anonymous": "AB4C9",
"energy_above_hull": 3.167562918965517,
"spacegroup": 85
},
{
"id": "jvasp-63056",
"created_at": "2022-09-04T14:35:41.121243Z",
"updated_at": "2022-09-04T14:35:41.121258Z",
"structure_string": "Ca2 B4 H16\n1.0\n-2.924488 2.924488 6.361350\n2.924488 -2.924488 6.361350\n2.924488 2.924488 -6.361350\nCa B H\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750000 0.500000 Ca\n0.228325 0.228325 0.000000 B\n0.771675 0.771675 0.000000 B\n0.021675 0.521675 0.500000 B\n0.478325 0.978325 0.500000 B\n0.077172 0.338842 0.485513 H\n0.853329 0.591659 0.514487 H\n0.841659 0.603329 0.014487 H\n0.588842 0.827173 0.985514 H\n0.172828 0.158341 0.761670 H\n0.396671 0.411158 0.238330 H\n0.320571 0.062227 0.535007 H\n0.214434 0.679429 0.741656 H\n0.937774 0.472779 0.258345 H\n0.661158 0.146671 0.738331 H\n0.929429 0.964434 0.241655 H\n0.722779 0.687774 0.758345 H\n0.312227 0.070571 0.035006 H\n0.035566 0.277221 0.964994 H\n0.527221 0.785566 0.464994 H\n0.408341 0.922828 0.261670 H\n",
"nsites": 22,
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"elements": [
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],
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"density": 1.0646295314155823,
"density_atomic": 0.10109128363102111,
"volume": 217.625092983279,
"volume_molar": 5.95713155842452,
"formula_full": "Ca2 B4 H16",
"formula_reduced": "Ca(BH4)2",
"formula_anonymous": "AB2C8",
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"spacegroup": 122
},
{
"id": "jvasp-62415",
"created_at": "2022-09-04T14:35:52.340379Z",
"updated_at": "2022-09-04T14:35:52.340405Z",
"structure_string": "Ca2 B4 H16\n1.0\n-2.924649 2.924649 6.364967\n2.924649 -2.924649 6.364967\n2.924649 2.924649 -6.364967\nCa B H\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Ca\n0.228192 0.228192 0.000000 B\n0.771808 0.771808 0.000000 B\n0.521808 0.021808 0.500000 B\n0.978192 0.478192 0.500000 B\n0.591882 0.077272 0.738325 H\n0.338947 0.853558 0.261675 H\n0.827272 0.841882 0.238325 H\n0.603558 0.588947 0.761675 H\n0.411053 0.172728 0.014610 H\n0.158118 0.396442 0.985390 H\n0.785411 0.320558 0.258360 H\n0.472951 0.214590 0.535149 H\n0.679442 0.937803 0.464852 H\n0.922729 0.661053 0.514610 H\n0.687802 0.929442 0.964852 H\n0.964590 0.722951 0.035149 H\n0.277049 0.312198 0.241640 H\n0.070558 0.035410 0.758360 H\n0.062198 0.527049 0.741640 H\n0.146442 0.408118 0.485390 H\n",
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"elements": [
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],
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"density": 1.0639073932284169,
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"volume": 217.77280827422342,
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{
"id": "jvasp-68383",
"created_at": "2022-09-04T14:36:09.839937Z",
"updated_at": "2022-09-04T14:36:09.839967Z",
"structure_string": "Sc1 Be2 Ir2\n1.0\n-2.063387 2.063387 4.072372\n2.063387 -2.063387 4.072372\n2.063387 2.063387 -4.072372\nSc Be Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.641955 0.641955 0.000000 Be\n0.358044 0.358044 0.000000 Be\n0.750001 0.250000 0.500001 Ir\n0.250000 0.750001 0.500001 Ir\n",
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"spacegroup": 139
},
{
"id": "jvasp-21833",
"created_at": "2022-09-04T14:37:31.323050Z",
"updated_at": "2022-09-04T14:37:31.323071Z",
"structure_string": "Tb4 Si10 Rh6\n1.0\n5.431061 -0.011456 -1.874746\n-2.985061 7.560763 -0.467403\n-0.029068 0.024588 8.142036\nTb Si Rh\n4 10 6\ndirect\n0.736824 0.598922 0.866306 Tb\n0.263175 0.401078 0.133694 Tb\n0.236825 0.866306 0.598923 Tb\n0.763175 0.133694 0.401078 Tb\n0.250000 0.212427 0.787573 Si\n0.750000 0.787572 0.212427 Si\n0.162013 0.057363 0.264892 Si\n0.750000 0.489703 0.510296 Si\n0.250000 0.510296 0.489704 Si\n0.662012 0.264891 0.057363 Si\n0.837987 0.942636 0.735109 Si\n0.337987 0.735108 0.942637 Si\n0.250000 0.775228 0.224771 Si\n0.750000 0.224771 0.775229 Si\n0.750000 0.997874 0.002125 Rh\n0.123929 0.462693 0.742180 Rh\n0.623929 0.742179 0.462693 Rh\n0.876070 0.537306 0.257820 Rh\n0.250000 0.002125 0.997875 Rh\n0.376070 0.257820 0.537307 Rh\n",
"nsites": 20,
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],
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"density": 7.630023440150417,
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"volume": 333.8455440446298,
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"formula_full": "Tb4 Si10 Rh6",
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"spacegroup": 15
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{
"id": "jvasp-41253",
"created_at": "2022-09-04T14:37:37.260968Z",
"updated_at": "2022-09-04T14:37:37.260988Z",
"structure_string": "Mn1 Si1 Rh2\n1.0\n0.000004 2.995285 2.995285\n2.995286 0.000006 2.995283\n2.995287 2.995285 0.000005\nMn Si Rh\n1 1 2\ndirect\n0.249999 0.250000 0.250000 Mn\n0.749998 0.750001 0.750002 Si\n-0.000001 0.000001 1.000000 Rh\n0.499997 0.499999 0.500001 Rh\n",
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"formula_full": "Mn1 Si1 Rh2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-93703",
"created_at": "2022-09-04T14:36:18.607049Z",
"updated_at": "2022-09-04T14:36:18.607074Z",
"structure_string": "Nb1 V1 O4\n1.0\n3.022443 -0.000011 0.000040\n-3.022693 -4.651801 0.833819\n-3.022868 -0.764389 -4.663822\nNb V O\n1 1 4\ndirect\n0.989129 0.497340 0.497341 Nb\n0.493777 0.997349 0.997347 V\n0.392619 0.192163 0.192166 O\n0.503194 0.293153 0.701551 O\n0.503158 0.701548 0.293155 O\n0.613408 0.802529 0.802529 O\n",
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"formula_full": "Nb1 V1 O4",
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"formula_anonymous": "ABC4",
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"spacegroup": 65
}
]
}