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{
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{
"id": "jvasp-69747",
"created_at": "2022-09-04T14:36:13.137239Z",
"updated_at": "2022-09-04T14:36:13.137265Z",
"structure_string": "Be1 Zn2 Pd2\n1.0\n-1.657506 1.657506 6.747472\n1.657506 -1.657506 6.747472\n1.657506 1.657506 -6.747472\nBe Zn Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.750001 0.250000 0.500001 Zn\n0.250000 0.750001 0.500001 Zn\n0.595512 0.595512 0.000000 Pd\n0.404488 0.404488 0.000000 Pd\n",
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],
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"density": 7.897807401482173,
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"volume": 74.15002481904395,
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{
"id": "jvasp-99185",
"created_at": "2022-09-04T14:36:34.097808Z",
"updated_at": "2022-09-04T14:36:34.097820Z",
"structure_string": "Ba8 H16 O16\n1.0\n9.009845 0.000000 -0.961050\n0.000000 8.102666 0.000000\n-0.034668 0.000000 6.944317\nBa H O\n8 16 16\ndirect\n0.899086 0.125246 0.256650 Ba\n0.399085 0.374755 0.756650 Ba\n0.100915 0.874755 0.743350 Ba\n0.600915 0.625246 0.243350 Ba\n0.334116 0.031074 0.247074 Ba\n0.834116 0.468926 0.747074 Ba\n0.665884 0.968927 0.752926 Ba\n0.165884 0.531074 0.252926 Ba\n0.096608 0.241618 0.559085 H\n0.596609 0.258382 0.059085 H\n0.903392 0.758383 0.440915 H\n0.403392 0.741618 0.940916 H\n0.129247 0.268891 0.948843 H\n0.370753 0.768891 0.551158 H\n0.870753 0.731110 0.051158 H\n0.629247 0.231109 0.448842 H\n0.969091 0.159328 0.779630 H\n0.530909 0.659329 0.720371 H\n0.030909 0.840672 0.220371 H\n0.792841 0.402494 0.105868 H\n0.292840 0.097507 0.605868 H\n0.207160 0.597507 0.894133 H\n0.707160 0.902494 0.394133 H\n0.469091 0.340672 0.279629 H\n0.824166 0.748559 0.527020 O\n0.324166 0.751442 0.027019 O\n0.601877 0.342632 0.487600 O\n0.101876 0.157368 0.987601 O\n0.398124 0.657368 0.512400 O\n0.898124 0.842632 0.012400 O\n0.409191 0.350158 0.150348 O\n0.870397 0.478165 0.167436 O\n0.590809 0.649843 0.849652 O\n0.090809 0.850158 0.349652 O\n0.370397 0.021836 0.667436 O\n0.129603 0.521836 0.832565 O\n0.629603 0.978165 0.332564 O\n0.675834 0.248559 0.972981 O\n0.909191 0.149843 0.650349 O\n0.175834 0.251442 0.472981 O\n",
"nsites": 40,
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"elements": [
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"H",
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],
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"density": 4.49219539730163,
"density_atomic": 0.07894352679780937,
"volume": 506.691322550717,
"volume_molar": 7.628416165677451,
"formula_full": "Ba8 H16 O16",
"formula_reduced": "Ba(HO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 14
},
{
"id": "jvasp-87097",
"created_at": "2022-09-04T14:36:17.876629Z",
"updated_at": "2022-09-04T14:36:17.876658Z",
"structure_string": "K4 Mn2 Te4\n1.0\n6.356351 -0.000000 -2.736488\n-1.364141 6.507033 -3.168646\n-0.026534 0.057564 8.688917\nK Mn Te\n4 2 4\ndirect\n0.143189 0.465516 0.286378 K\n0.856811 0.534483 0.713622 K\n0.356811 0.179138 0.713622 K\n0.643189 0.820861 0.286377 K\n0.250000 0.000000 -0.000000 Mn\n0.750000 0.000000 -0.000000 Mn\n0.890982 0.092323 0.781963 Te\n0.109019 0.907676 0.218036 Te\n0.609018 0.310361 0.218036 Te\n0.390982 0.689638 0.781963 Te\n",
"nsites": 10,
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"elements": [
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"Te"
],
"chemical_system": "K-Mn-Te",
"density": 3.5796476542822164,
"density_atomic": 0.027755883141383133,
"volume": 360.2839783213498,
"volume_molar": 21.69680831023957,
"formula_full": "K4 Mn2 Te4",
"formula_reduced": "K2MnTe2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.7430897549425284,
"spacegroup": 72
},
{
"id": "jvasp-15790",
"created_at": "2022-09-04T14:36:35.318937Z",
"updated_at": "2022-09-04T14:36:35.318963Z",
"structure_string": "Sr1 Co2 Ge2\n1.0\n3.794368 0.000000 -1.357416\n-0.485609 3.763165 -1.357416\n0.064019 0.072812 6.160838\nSr Co Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750001 0.500000 Co\n0.750000 0.250000 0.500000 Co\n0.640954 0.640954 0.281906 Ge\n0.359047 0.359047 0.718093 Ge\n",
"nsites": 5,
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"elements": [
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"Co",
"Ge"
],
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"density": 6.565191989159214,
"density_atomic": 0.056357324156405285,
"volume": 88.71961319745742,
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"formula_full": "Sr1 Co2 Ge2",
"formula_reduced": "Sr(CoGe)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.525496002,
"spacegroup": 139
},
{
"id": "jvasp-15187",
"created_at": "2022-09-04T14:36:14.252823Z",
"updated_at": "2022-09-04T14:36:14.252850Z",
"structure_string": "Ce1 Al2 Ga2\n1.0\n3.933625 0.000000 -1.409034\n-0.504719 3.901111 -1.409034\n0.054528 0.062037 6.347529\nCe Al Ga\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250001 0.750000 0.500001 Al\n0.750001 0.250000 0.500001 Al\n0.611110 0.611109 0.222218 Ga\n0.388892 0.388891 0.777784 Ga\n",
"nsites": 5,
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"elements": [
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"Al",
"Ga"
],
"chemical_system": "Al-Ce-Ga",
"density": 5.645939904219884,
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"volume": 98.09375051396434,
"volume_molar": 11.814687465428312,
"formula_full": "Ce1 Al2 Ga2",
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"spacegroup": 139
},
{
"id": "jvasp-100134",
"created_at": "2022-09-04T14:36:34.645133Z",
"updated_at": "2022-09-04T14:36:34.645165Z",
"structure_string": "Li2 Bi1 S2\n1.0\n3.837314 0.002075 -6.228799\n-0.265026 3.848912 -6.215992\n-0.050664 -0.002075 7.315761\nLi Bi S\n2 1 2\ndirect\n0.256905 0.256906 -0.000000 Li\n0.743093 0.743095 -0.000001 Li\n0.000000 0.000000 0.000000 Bi\n0.851244 0.351245 0.500000 S\n0.148755 0.648755 0.499999 S\n",
"nsites": 5,
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"elements": [
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"Bi",
"S"
],
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"density": 4.462728929401692,
"density_atomic": 0.04682211409756596,
"volume": 106.78714740605709,
"volume_molar": 12.861744660762893,
"formula_full": "Li2 Bi1 S2",
"formula_reduced": "Li2BiS2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.10578286,
"spacegroup": 71
},
{
"id": "jvasp-92659",
"created_at": "2022-09-04T14:36:12.304170Z",
"updated_at": "2022-09-04T14:36:12.304194Z",
"structure_string": "Hf2 S1 N2\n1.0\n-0.000000 -3.508239 0.000000\n-4.138633 -0.000000 -0.000000\n2.069317 1.754119 -5.722066\nHf S N\n2 1 2\ndirect\n0.673869 0.173868 0.347738 Hf\n0.326131 0.826130 0.652263 Hf\n0.000000 0.000000 0.000000 S\n0.279258 0.279258 0.558517 N\n0.720742 0.720741 0.441484 N\n",
"nsites": 5,
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"elements": [
"Hf",
"S",
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],
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"density": 8.335794872478566,
"density_atomic": 0.06018261481593463,
"volume": 83.08047125058022,
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"formula_full": "Hf2 S1 N2",
"formula_reduced": "Hf2SN2",
"formula_anonymous": "AB2C2",
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"spacegroup": 71
},
{
"id": "jvasp-15316",
"created_at": "2022-09-04T14:36:14.240269Z",
"updated_at": "2022-09-04T14:36:14.240291Z",
"structure_string": "La1 Fe2 Si2\n1.0\n3.810589 -0.000000 -1.412753\n-0.523770 3.774421 -1.412753\n-0.033238 -0.038168 5.755837\nLa Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.750000 0.250000 0.500001 Fe\n0.250000 0.750000 0.500001 Fe\n0.645344 0.645344 0.290689 Si\n0.354655 0.354655 0.709313 Si\n",
"nsites": 5,
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"elements": [
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"Fe",
"Si"
],
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"density": 6.183968995594582,
"density_atomic": 0.060698830220616985,
"volume": 82.37391036741427,
"volume_molar": 9.92134566368384,
"formula_full": "La1 Fe2 Si2",
"formula_reduced": "La(FeSi)2",
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"spacegroup": 139
},
{
"id": "jvasp-8277",
"created_at": "2022-09-04T14:36:35.253129Z",
"updated_at": "2022-09-04T14:36:35.253149Z",
"structure_string": "Mg1 V2 N2\n1.0\n2.991924 -0.021392 -0.322838\n-0.017405 2.991643 -0.325376\n-0.726429 -0.719442 7.218209\nMg V N\n1 2 2\ndirect\n0.000254 -0.000206 0.750004 Mg\n0.674768 0.674736 0.101499 V\n0.325270 0.325163 0.398500 V\n0.901285 0.401597 0.552105 N\n0.598415 0.098712 0.947891 N\n",
"nsites": 5,
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"elements": [
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"density": 4.051878014283905,
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"volume": 63.194757572104905,
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"formula_full": "Mg1 V2 N2",
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"spacegroup": 119
},
{
"id": "jvasp-15568",
"created_at": "2022-09-04T14:36:34.781076Z",
"updated_at": "2022-09-04T14:36:34.781104Z",
"structure_string": "Tb1 Fe2 Si2\n1.0\n3.730534 -0.000000 -1.371670\n-0.504346 3.696285 -1.371670\n-0.081412 -0.093276 5.537387\nTb Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.249999 0.749998 0.500000 Fe\n0.749999 0.249999 0.500000 Fe\n0.634991 0.634991 0.269984 Si\n0.365007 0.365006 0.730016 Si\n",
"nsites": 5,
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],
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"density": 7.196733428911401,
"density_atomic": 0.06631204414761999,
"volume": 75.40108383432266,
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"formula_full": "Tb1 Fe2 Si2",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 2.96766132,
"spacegroup": 139
},
{
"id": "jvasp-57046",
"created_at": "2022-09-04T14:36:38.028295Z",
"updated_at": "2022-09-04T14:36:38.028306Z",
"structure_string": "Rb1 Co2 S2\n1.0\n3.626081 0.000000 -0.948803\n-0.248265 3.617573 -0.948803\n-0.084767 -0.090784 7.079414\nRb Co S\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.249999 0.750000 0.500000 Co\n0.749999 0.250000 0.500000 Co\n0.341783 0.341785 0.683568 S\n0.658214 0.658216 0.316432 S\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.814972954109958,
"density_atomic": 0.05420621896199215,
"volume": 92.24033876086905,
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"formula_full": "Rb1 Co2 S2",
"formula_reduced": "Rb(CoS)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-15566",
"created_at": "2022-09-04T14:36:34.194821Z",
"updated_at": "2022-09-04T14:36:34.194839Z",
"structure_string": "Er1 Si2 Rh2\n1.0\n3.797803 0.000000 -1.428871\n-0.537593 3.759562 -1.428871\n-0.009721 -0.011210 5.735700\nEr Si Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.620938 0.620937 0.241875 Si\n0.379062 0.379062 0.758126 Si\n0.250001 0.750000 0.500000 Rh\n0.750000 0.250000 0.500000 Rh\n",
"nsites": 5,
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],
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"volume": 81.7730962563409,
"volume_molar": 9.84898192073428,
"formula_full": "Er1 Si2 Rh2",
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"spacegroup": 139
}
]
}