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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=energy_above_hull&page=3603",
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{
"id": "jvasp-119217",
"created_at": "2022-09-04T14:38:53.263647Z",
"updated_at": "2022-09-04T14:38:53.263679Z",
"structure_string": "Al2 Co3 Ge1 O8\n1.0\n5.073135 0.079807 -2.916865\n-1.618679 4.724668 -3.050993\n-0.002611 -0.079807 5.851905\nAl Co Ge O\n2 3 1 8\ndirect\n0.617550 0.376071 0.241480 Al\n0.134592 0.376071 0.758521 Al\n0.245771 0.745771 0.500000 Co\n0.624780 0.394941 0.770161 Co\n0.624780 0.854619 0.229841 Co\n0.013723 0.013723 0.000000 Ge\n0.876760 0.138931 0.262173 O\n0.876760 0.614587 0.737829 O\n0.889165 0.142724 0.746441 O\n0.396284 0.142724 0.253561 O\n0.377671 0.598602 0.220932 O\n0.377671 0.156740 0.779068 O\n0.344976 0.597250 0.747726 O\n0.849525 0.597250 0.252276 O\n",
"nsites": 14,
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],
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"volume": 139.37214689253238,
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"formula_full": "Al2 Co3 Ge1 O8",
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{
"id": "jvasp-16743",
"created_at": "2022-09-04T14:37:52.787132Z",
"updated_at": "2022-09-04T14:37:52.787153Z",
"structure_string": "Fe2 N2\n1.0\n1.368280 -2.369930 0.000000\n1.368280 2.369930 -0.000000\n-0.000000 -0.000000 4.976093\nFe N\n2 2\ndirect\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.250000 N\n0.333333 0.666667 0.750000 N\n",
"nsites": 4,
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"elements": [
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"formula_full": "Fe2 N2",
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},
{
"id": "jvasp-4783",
"created_at": "2022-09-04T14:37:01.070898Z",
"updated_at": "2022-09-04T14:37:01.070924Z",
"structure_string": "Fe2 N2\n1.0\n1.368280 -2.369931 0.000000\n1.368280 2.369931 0.000000\n0.000000 0.000000 4.976092\nFe N\n2 2\ndirect\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.250000 N\n0.333333 0.666667 0.750000 N\n",
"nsites": 4,
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"elements": [
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],
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"density": 7.188313270575832,
"density_atomic": 0.12394554279235408,
"volume": 32.272237547914074,
"volume_molar": 4.858698928842395,
"formula_full": "Fe2 N2",
"formula_reduced": "FeN",
"formula_anonymous": "AB",
"energy_above_hull": 2.809124375,
"spacegroup": 194
},
{
"id": "jvasp-9427",
"created_at": "2022-09-04T14:37:08.317354Z",
"updated_at": "2022-09-04T14:37:08.317386Z",
"structure_string": "Mg4 Si4 N8\n1.0\n5.025917 0.000000 0.000000\n0.000000 5.311121 0.000000\n0.000000 0.000000 6.486314\nMg Si N\n4 4 8\ndirect\n0.988861 0.584446 0.877094 Mg\n0.488861 0.915554 0.377095 Mg\n0.488861 0.415554 0.122905 Mg\n0.988861 0.084446 0.622905 Mg\n-0.000019 0.070507 0.125429 Si\n0.499981 0.929492 0.874570 Si\n0.499981 0.429492 0.625429 Si\n-0.000019 0.570507 0.374570 Si\n0.409707 0.608854 0.845043 N\n0.909707 0.391146 0.154957 N\n0.909707 0.891146 0.345043 N\n0.409707 0.108854 0.654957 N\n0.347472 0.549409 0.404056 N\n0.347472 0.049409 0.095944 N\n0.847472 0.950591 0.904055 N\n0.847472 0.450591 0.595944 N\n",
"nsites": 16,
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"elements": [
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"Si",
"N"
],
"chemical_system": "Mg-N-Si",
"density": 3.0845138644612518,
"density_atomic": 0.09241032673478014,
"volume": 173.1408227342425,
"volume_molar": 6.516740036298853,
"formula_full": "Mg4 Si4 N8",
"formula_reduced": "MgSiN2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.8091660374999994,
"spacegroup": 33
},
{
"id": "jvasp-40588",
"created_at": "2022-09-04T14:37:58.273794Z",
"updated_at": "2022-09-04T14:37:58.273828Z",
"structure_string": "Al1 Fe2 Si1\n1.0\n-0.000000 2.807299 2.807299\n2.807299 0.000000 2.807299\n2.807299 2.807299 0.000000\nAl Fe Si\n1 2 1\ndirect\n0.249999 0.249999 0.249999 Al\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.749999 0.749999 0.749999 Si\n",
"nsites": 4,
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"elements": [
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"Fe",
"Si"
],
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"density": 6.258024555143218,
"density_atomic": 0.0903990741980772,
"volume": 44.248240764451104,
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"formula_full": "Al1 Fe2 Si1",
"formula_reduced": "AlFe2Si",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.8095731,
"spacegroup": 225
},
{
"id": "jvasp-119003",
"created_at": "2022-09-04T14:38:32.326319Z",
"updated_at": "2022-09-04T14:38:32.326347Z",
"structure_string": "Li4 Nb3 Ni3 Te2 O16\n1.0\n6.075136 -0.078873 0.076096\n3.118806 5.214072 0.076096\n0.033874 0.018920 10.380062\nLi Nb Ni Te O\n4 3 3 2 16\ndirect\n0.665224 0.665223 0.901021 Li\n0.994103 0.994102 0.981743 Li\n0.994009 0.994008 0.501056 Li\n0.335393 0.335393 0.406413 Li\n0.843018 0.343983 0.219495 Nb\n0.343983 0.843017 0.219495 Nb\n0.181447 0.181447 0.731257 Nb\n0.657116 0.167750 0.715721 Ni\n0.167750 0.657116 0.715721 Ni\n0.828936 0.828935 0.210720 Ni\n0.670693 0.670692 0.518506 Te\n0.359965 0.359965 0.991649 Te\n0.144343 0.144343 0.100970 O\n0.685292 0.180040 0.088949 O\n0.324174 0.324174 0.602360 O\n0.013455 0.481729 0.835510 O\n0.481729 0.013456 0.835510 O\n0.834161 0.834160 0.603595 O\n0.482423 0.995506 0.323164 O\n0.507602 0.507602 0.321851 O\n0.331307 0.835798 0.603487 O\n0.002975 0.002975 0.800511 O\n0.994437 0.994436 0.314434 O\n0.661926 0.661925 0.101653 O\n0.484096 0.484096 0.847141 O\n0.835798 0.331307 0.603487 O\n0.995507 0.482422 0.323164 O\n0.180041 0.685291 0.088949 O\n",
"nsites": 28,
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"elements": [
"Li",
"Nb",
"Ni",
"Te",
"O"
],
"chemical_system": "Li-Nb-Ni-O-Te",
"density": 4.98033736107754,
"density_atomic": 0.08450626748531245,
"volume": 331.33637105515896,
"volume_molar": 7.126265233577704,
"formula_full": "Li4 Nb3 Ni3 Te2 O16",
"formula_reduced": "Li4Nb3Ni3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 2.809713819047619,
"spacegroup": 8
},
{
"id": "jvasp-114465",
"created_at": "2022-09-04T14:38:41.141738Z",
"updated_at": "2022-09-04T14:38:41.141774Z",
"structure_string": "B2 Br1\n1.0\n8.328137 0.000000 -4.397166\n0.000000 3.421533 0.000000\n-5.119897 0.000000 4.749852\nB Br\n2 1\ndirect\n-0.212842 0.000000 -0.331060 B\n0.292830 0.000000 0.173670 B\n0.082231 0.000000 0.345612 Br\n",
"nsites": 3,
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"elements": [
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"Br"
],
"chemical_system": "B-Br",
"density": 2.8908423092075126,
"density_atomic": 0.051442170400766166,
"volume": 58.31791265081068,
"volume_molar": 11.706622627085554,
"formula_full": "B2 Br1",
"formula_reduced": "B2Br",
"formula_anonymous": "AB2",
"energy_above_hull": 2.8098197572222228,
"spacegroup": 6
},
{
"id": "jvasp-11792",
"created_at": "2022-09-04T14:37:17.297451Z",
"updated_at": "2022-09-04T14:37:17.297471Z",
"structure_string": "Ni2 C2 O6\n1.0\n4.191576 -0.014090 3.647125\n1.652565 3.852082 3.647125\n-0.021455 -0.014090 5.556110\nNi C O\n2 2 6\ndirect\n0.500002 0.500000 0.499998 Ni\n0.000000 0.000000 0.000000 Ni\n0.750003 0.750000 0.749997 C\n0.250001 0.250000 0.249999 C\n0.470131 0.029871 0.749999 O\n0.750001 0.470129 0.029869 O\n0.970131 0.250000 0.529868 O\n0.529873 0.970129 0.249998 O\n0.250002 0.529870 0.970128 O\n0.029872 0.750000 0.470128 O\n",
"nsites": 10,
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"elements": [
"Ni",
"C",
"O"
],
"chemical_system": "C-Ni-O",
"density": 4.366973416064597,
"density_atomic": 0.11077514342943337,
"volume": 90.27295917129874,
"volume_molar": 5.436364669512939,
"formula_full": "Ni2 C2 O6",
"formula_reduced": "NiCO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.80983058,
"spacegroup": 167
},
{
"id": "jvasp-97647",
"created_at": "2022-09-04T14:36:18.831379Z",
"updated_at": "2022-09-04T14:36:18.831407Z",
"structure_string": "Hg2 H32 Br12 N8\n1.0\n9.042498 0.000000 0.000000\n0.000000 9.040688 0.000000\n0.000000 0.000000 8.874063\nHg H Br N\n2 32 12 8\ndirect\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.255193 0.858404 0.308425 H\n0.642241 0.244786 0.808272 H\n0.142241 0.255215 0.308273 H\n0.441928 0.857290 0.674071 H\n0.142595 0.441961 0.326031 H\n0.244807 0.358404 0.808425 H\n0.857406 0.558039 0.326031 H\n0.357405 0.941961 0.826031 H\n0.357759 0.755215 0.808272 H\n0.755194 0.641596 0.808425 H\n0.857759 0.744786 0.691727 H\n0.857759 0.744786 0.308273 H\n0.558073 0.142711 0.325929 H\n0.941928 0.642711 0.174071 H\n0.142595 0.441961 0.673968 H\n0.558073 0.142711 0.674071 H\n0.744807 0.141596 0.691574 H\n0.941928 0.642711 0.825929 H\n0.357759 0.755215 0.191727 H\n0.744807 0.141596 0.308425 H\n0.755194 0.641596 0.191574 H\n0.255193 0.858404 0.691574 H\n0.142241 0.255215 0.691727 H\n0.642595 0.058039 0.826031 H\n0.244807 0.358404 0.191574 H\n0.642241 0.244786 0.191727 H\n0.441928 0.857290 0.325929 H\n0.857406 0.558039 0.673968 H\n0.642595 0.058039 0.173968 H\n0.357405 0.941961 0.173968 H\n0.058073 0.357290 0.825929 H\n0.058073 0.357290 0.174071 H\n0.823631 0.368170 0.500000 Br\n0.368215 0.176350 0.500000 Br\n0.000000 0.000000 0.705191 Br\n0.000000 0.000000 0.294808 Br\n0.676370 0.868170 0.000000 Br\n0.131785 0.676350 0.000000 Br\n0.631786 0.823650 0.500000 Br\n0.500000 0.500000 0.205191 Br\n0.868215 0.323650 0.000000 Br\n0.500000 0.500000 0.794808 Br\n0.176369 0.631830 0.500000 Br\n0.323631 0.131830 0.000000 Br\n0.853868 0.646003 0.750014 N\n0.353868 0.853997 0.749985 N\n0.146132 0.353997 0.750014 N\n0.146132 0.353997 0.249985 N\n0.646132 0.146003 0.749985 N\n0.353868 0.853997 0.250015 N\n0.853868 0.646003 0.249985 N\n0.646132 0.146003 0.250015 N\n",
"nsites": 54,
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"elements": [
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"N"
],
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"density": 3.4433521736103287,
"density_atomic": 0.07443571238545424,
"volume": 725.4582279050283,
"volume_molar": 8.090391785081925,
"formula_full": "Hg2 H32 Br12 N8",
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"formula_anonymous": "AB4C6D16",
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"spacegroup": 128
},
{
"id": "jvasp-114464",
"created_at": "2022-09-04T14:38:41.872450Z",
"updated_at": "2022-09-04T14:38:41.872477Z",
"structure_string": "B2 Br1\n1.0\n5.315384 0.000000 0.000000\n0.000000 3.315730 0.000000\n0.000000 0.000000 3.234186\nB Br\n2 1\ndirect\n0.007229 0.000000 0.753345 B\n0.007229 0.000000 0.246656 B\n0.385542 0.000000 0.000000 Br\n",
"nsites": 3,
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"density": 2.957655431066766,
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"volume": 57.00051720183827,
"volume_molar": 11.442171266075714,
"formula_full": "B2 Br1",
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"spacegroup": 25
},
{
"id": "jvasp-115501",
"created_at": "2022-09-04T14:38:47.265246Z",
"updated_at": "2022-09-04T14:38:47.265271Z",
"structure_string": "B1 Sb1 O1\n1.0\n4.129213 0.000000 -0.000000\n-2.064607 3.576003 0.000000\n-0.000000 0.000000 2.978395\nB Sb O\n1 1 1\ndirect\n0.000000 0.000000 0.000000 B\n0.666665 0.333333 0.000000 Sb\n0.333332 0.666667 0.000000 O\n",
"nsites": 3,
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"elements": [
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],
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"formula_full": "B1 Sb1 O1",
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"spacegroup": 187
},
{
"id": "jvasp-79540",
"created_at": "2022-09-04T14:38:01.122170Z",
"updated_at": "2022-09-04T14:38:01.122198Z",
"structure_string": "Ti2 Mn1 Ga1\n1.0\n-3.041998 -3.041998 0.000000\n-3.041998 0.000000 -3.041998\n0.000000 -3.041998 -3.041998\nTi Mn Ga\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.750001 0.750001 0.750001 Ti\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Ga\n",
"nsites": 4,
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],
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"density": 6.500460977866578,
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"volume": 56.299789130905005,
"volume_molar": 8.4761313726157,
"formula_full": "Ti2 Mn1 Ga1",
"formula_reduced": "Ti2MnGa",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.810309058261494,
"spacegroup": 216
}
]
}