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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=elements&page=327",
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"results": [
{
"id": "jvasp-17835",
"created_at": "2022-09-04T14:38:12.025275Z",
"updated_at": "2022-09-04T14:38:12.025309Z",
"structure_string": "Fe4 B4\n1.0\n2.946164 0.000000 0.000000\n0.000000 3.995940 0.000000\n0.000000 0.000000 5.421692\nFe B\n4 4\ndirect\n0.250000 0.380736 0.677891 Fe\n0.749999 0.619264 0.322109 Fe\n0.749999 0.880736 0.822109 Fe\n0.250000 0.119264 0.177891 Fe\n0.250000 0.882505 0.533956 B\n0.749999 0.117496 0.466043 B\n0.749999 0.382505 0.966043 B\n0.250000 0.617496 0.033957 B\n",
"nsites": 8,
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"elements": [
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"density": 6.936455714186009,
"density_atomic": 0.12533699202103363,
"volume": 63.827923991166685,
"volume_molar": 4.804759283667335,
"formula_full": "Fe4 B4",
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"formula_anonymous": "AB",
"energy_above_hull": 2.4588690416666665,
"spacegroup": 62
},
{
"id": "jvasp-86756",
"created_at": "2022-09-04T14:35:56.709827Z",
"updated_at": "2022-09-04T14:35:56.709855Z",
"structure_string": "Fe4 B2\n1.0\n4.078736 0.345518 -1.265391\n-2.132788 3.493807 -1.265391\n-0.175125 -0.345518 4.266924\nFe B\n4 2\ndirect\n0.250010 0.750010 0.000021 Fe\n0.249991 0.250010 0.500000 Fe\n0.749992 0.249990 0.999980 Fe\n0.750011 0.749991 0.500001 Fe\n0.750001 0.250000 0.500000 B\n0.250001 0.750000 0.500000 B\n",
"nsites": 6,
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"elements": [
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"density": 6.7205590736858,
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"volume": 60.53594469366219,
"volume_molar": 6.075932999746814,
"formula_full": "Fe4 B2",
"formula_reduced": "Fe2B",
"formula_anonymous": "AB2",
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"spacegroup": 123
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{
"id": "jvasp-36150",
"created_at": "2022-09-04T14:37:17.550276Z",
"updated_at": "2022-09-04T14:37:17.550298Z",
"structure_string": "Fe2 B2\n1.0\n-2.898806 0.000000 0.000000\n0.000000 0.000000 -2.955395\n-1.449403 -3.741262 0.000000\nFe B\n2 2\ndirect\n0.142228 0.750001 0.715543 Fe\n0.857773 0.250000 0.284456 Fe\n0.430391 0.750001 0.139218 B\n0.569610 0.250000 0.860781 B\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Fe",
"B"
],
"chemical_system": "B-Fe",
"density": 6.906619536279633,
"density_atomic": 0.1247978727724898,
"volume": 32.05182837765286,
"volume_molar": 4.8255155526397,
"formula_full": "Fe2 B2",
"formula_reduced": "FeB",
"formula_anonymous": "AB",
"energy_above_hull": 2.4606890416666665,
"spacegroup": 63
},
{
"id": "jvasp-12000",
"created_at": "2022-09-04T14:37:15.671265Z",
"updated_at": "2022-09-04T14:37:15.671284Z",
"structure_string": "Fe2 Br6\n1.0\n5.538117 0.012291 4.162546\n2.085423 5.130487 4.162547\n0.018219 0.012288 6.928001\nFe Br\n2 6\ndirect\n0.333549 0.333549 0.333549 Fe\n0.666451 0.666452 0.666451 Fe\n0.721610 0.433462 0.076008 Br\n0.076007 0.721611 0.433462 Br\n0.433462 0.076008 0.721610 Br\n0.278390 0.566539 0.923993 Br\n0.923993 0.278390 0.566539 Br\n0.566538 0.923993 0.278391 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"Br"
],
"chemical_system": "Br-Fe",
"density": 5.005328119929623,
"density_atomic": 0.040794554686397616,
"volume": 196.10460419286034,
"volume_molar": 14.76211912666864,
"formula_full": "Fe2 Br6",
"formula_reduced": "FeBr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.6968144537499998,
"spacegroup": 148
},
{
"id": "jvasp-116093",
"created_at": "2022-09-04T14:38:40.596127Z",
"updated_at": "2022-09-04T14:38:40.596158Z",
"structure_string": "Fe1 Br3\n1.0\n4.059735 -0.000000 0.000000\n-2.029868 3.515834 -0.000000\n-0.000000 0.000000 7.564697\nFe Br\n1 3\ndirect\n0.666667 0.333333 0.000000 Fe\n0.333333 0.666665 0.668949 Br\n0.000000 0.000000 0.000000 Br\n0.333333 0.666665 0.331052 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Fe",
"Br"
],
"chemical_system": "Br-Fe",
"density": 4.545406852552649,
"density_atomic": 0.03704609247894675,
"volume": 107.97360078591811,
"volume_molar": 16.255805557421134,
"formula_full": "Fe1 Br3",
"formula_reduced": "FeBr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.9149319537499998,
"spacegroup": 187
},
{
"id": "jvasp-1930",
"created_at": "2022-09-04T14:36:35.053034Z",
"updated_at": "2022-09-04T14:36:35.053062Z",
"structure_string": "Fe1 Br2\n1.0\n1.850875 -3.205808 0.000000\n1.850875 3.205808 0.000000\n-0.000000 0.000000 6.224605\nFe Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.666666 0.333332 0.758374 Br\n0.333332 0.666666 0.241625 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Fe",
"Br"
],
"chemical_system": "Br-Fe",
"density": 4.847839253728559,
"density_atomic": 0.04061298063726777,
"volume": 73.86800852649323,
"volume_molar": 14.82811816691408,
"formula_full": "Fe1 Br2",
"formula_reduced": "FeBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.8210679033333333,
"spacegroup": 164
},
{
"id": "jvasp-116094",
"created_at": "2022-09-04T14:38:47.158334Z",
"updated_at": "2022-09-04T14:38:47.158362Z",
"structure_string": "Fe1 Br2\n1.0\n3.461919 0.000000 0.649184\n0.000000 3.745115 0.000000\n0.447646 0.000000 7.025231\nFe Br\n1 2\ndirect\n0.466675 0.000000 0.133339 Fe\n0.093253 0.000000 -0.122878 Br\n-0.159927 0.000000 0.389539 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Fe",
"Br"
],
"chemical_system": "Br-Fe",
"density": 3.9790783518710744,
"density_atomic": 0.03333489903453795,
"volume": 89.99577280530325,
"volume_molar": 18.065573721283876,
"formula_full": "Fe1 Br2",
"formula_reduced": "FeBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.8858779033333334,
"spacegroup": 65
},
{
"id": "jvasp-18350",
"created_at": "2022-09-04T14:38:05.588216Z",
"updated_at": "2022-09-04T14:38:05.588248Z",
"structure_string": "Fe2 Br6\n1.0\n5.538117 0.012291 4.162546\n2.085423 5.130487 4.162547\n0.018219 0.012288 6.928001\nFe Br\n2 6\ndirect\n0.333549 0.333549 0.333549 Fe\n0.666451 0.666452 0.666451 Fe\n0.721610 0.433462 0.076008 Br\n0.076007 0.721611 0.433462 Br\n0.433462 0.076008 0.721610 Br\n0.278390 0.566539 0.923993 Br\n0.923993 0.278390 0.566539 Br\n0.566538 0.923993 0.278391 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"Br"
],
"chemical_system": "Br-Fe",
"density": 5.005328119929623,
"density_atomic": 0.040794554686397616,
"volume": 196.10460419286034,
"volume_molar": 14.76211912666864,
"formula_full": "Fe2 Br6",
"formula_reduced": "FeBr3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.6968144537499998,
"spacegroup": 148
},
{
"id": "jvasp-122078",
"created_at": "2022-09-04T14:38:52.916150Z",
"updated_at": "2022-09-04T14:38:52.916164Z",
"structure_string": "Fe23 C6\n1.0\n6.354805 -0.000000 3.668949\n2.118268 5.991368 3.668949\n-0.000000 -0.000000 7.337897\nFe C\n23 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.663092 0.000000 -0.000000 Fe\n0.000000 0.663092 -0.000000 Fe\n0.000000 0.000000 0.663092 Fe\n0.336909 0.000000 -0.000000 Fe\n0.336909 0.000000 0.663092 Fe\n0.336909 0.663092 -0.000000 Fe\n0.000000 0.336909 0.663092 Fe\n0.000000 0.336909 -0.000000 Fe\n0.000000 0.663092 0.336909 Fe\n0.663092 0.000000 0.336908 Fe\n0.663092 0.336909 -0.000000 Fe\n0.383223 0.383223 0.383223 Fe\n0.750001 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.336909 Fe\n0.616778 0.149667 0.616777 Fe\n0.149667 0.616778 0.616778 Fe\n0.616778 0.616778 0.149667 Fe\n0.383223 0.383223 0.850333 Fe\n0.383223 0.850333 0.383223 Fe\n0.850334 0.383223 0.383223 Fe\n0.616778 0.616778 0.616777 Fe\n0.277551 0.722449 0.277551 C\n0.277551 0.277551 0.722449 C\n0.722450 0.277551 0.722449 C\n0.277551 0.722449 0.722449 C\n0.722450 0.722449 0.277551 C\n0.722450 0.277551 0.277551 C\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Fe",
"C"
],
"chemical_system": "C-Fe",
"density": 8.062482852066417,
"density_atomic": 0.10380019333467118,
"volume": 279.38290930247683,
"volume_molar": 5.801666226751135,
"formula_full": "Fe23 C6",
"formula_reduced": "Fe23C6",
"formula_anonymous": "A6B23",
"energy_above_hull": null,
"spacegroup": 225
},
{
"id": "jvasp-91300",
"created_at": "2022-09-04T14:36:01.032413Z",
"updated_at": "2022-09-04T14:36:01.032433Z",
"structure_string": "Fe28 C12\n1.0\n4.518973 0.000000 0.000000\n0.000000 6.840328 0.000000\n0.000000 0.000000 11.698786\nFe C\n28 12\ndirect\n0.204490 0.750000 0.698708 Fe\n0.725188 0.750000 0.588479 Fe\n0.225189 0.750000 0.911522 Fe\n0.080716 0.250000 0.627422 Fe\n0.580716 0.250000 0.872578 Fe\n0.919283 0.750000 0.372578 Fe\n0.419284 0.750000 0.127422 Fe\n0.438282 0.936102 0.308028 Fe\n0.774810 0.250000 0.088479 Fe\n0.938281 0.563898 0.191972 Fe\n0.061718 0.063898 0.808028 Fe\n0.750826 0.066192 0.484685 Fe\n0.250827 0.433808 0.015316 Fe\n0.249173 0.566192 0.515316 Fe\n0.749173 0.933808 0.984685 Fe\n0.249173 0.933808 0.515316 Fe\n0.749173 0.566192 0.984685 Fe\n0.561718 0.436102 0.691972 Fe\n0.274811 0.250000 0.411522 Fe\n0.250827 0.066192 0.015316 Fe\n0.704490 0.750000 0.801292 Fe\n0.795509 0.250000 0.301292 Fe\n0.295509 0.250000 0.198708 Fe\n0.561718 0.063898 0.691972 Fe\n0.061718 0.436102 0.808028 Fe\n0.438282 0.563898 0.308028 Fe\n0.938281 0.936102 0.191972 Fe\n0.750826 0.433808 0.484685 Fe\n0.531804 0.750000 0.438299 C\n0.968195 0.250000 0.938299 C\n0.468195 0.250000 0.561702 C\n0.542311 0.026393 0.146349 C\n0.042311 0.473607 0.353652 C\n0.957688 0.526393 0.646349 C\n0.957688 0.973608 0.646349 C\n0.457688 0.973608 0.853652 C\n0.542311 0.473607 0.146349 C\n0.042311 0.026393 0.353652 C\n0.457688 0.526393 0.853652 C\n0.031805 0.750000 0.061702 C\n",
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"elements": [
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"density": 7.841979208595944,
"density_atomic": 0.11061207031849685,
"volume": 361.6241869881274,
"volume_molar": 5.44437939065766,
"formula_full": "Fe28 C12",
"formula_reduced": "Fe7C3",
"formula_anonymous": "A3B7",
"energy_above_hull": 5.04983985,
"spacegroup": 62
},
{
"id": "jvasp-59544",
"created_at": "2022-09-04T14:37:42.911007Z",
"updated_at": "2022-09-04T14:37:42.911020Z",
"structure_string": "Fe14 C6\n1.0\n3.408169 -5.903121 -0.000000\n3.408169 5.903121 -0.000000\n0.000000 0.000000 4.482885\nFe C\n14 6\ndirect\n0.454460 0.908920 0.683355 Fe\n0.333333 0.666667 0.188403 Fe\n0.666667 0.333333 0.688403 Fe\n0.454460 0.545540 0.683355 Fe\n0.545540 0.091081 0.183354 Fe\n0.091081 0.545540 0.683355 Fe\n0.877191 0.122810 0.510734 Fe\n0.908920 0.454460 0.183354 Fe\n0.754383 0.877191 0.010733 Fe\n0.245618 0.122809 0.510734 Fe\n0.877191 0.754383 0.510734 Fe\n0.122810 0.877191 0.010733 Fe\n0.545540 0.454460 0.183354 Fe\n0.122809 0.245618 0.010733 Fe\n0.813197 0.626394 0.905779 C\n0.813197 0.186803 0.905779 C\n0.186803 0.373606 0.405779 C\n0.626394 0.813197 0.405779 C\n0.373606 0.186803 0.905779 C\n0.186803 0.813197 0.405779 C\n",
"nsites": 20,
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"volume": 180.38083827137675,
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"formula_full": "Fe14 C6",
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"spacegroup": 186
},
{
"id": "jvasp-17185",
"created_at": "2022-09-04T14:37:42.010889Z",
"updated_at": "2022-09-04T14:37:42.010914Z",
"structure_string": "Fe6 C2\n1.0\n2.319245 -4.017050 -0.000000\n2.319245 4.017050 0.000000\n0.000000 -0.000000 4.297688\nFe C\n6 2\ndirect\n0.318927 -0.000000 0.500000 Fe\n0.681072 -0.000001 0.000000 Fe\n0.318927 0.318927 0.000000 Fe\n-0.000000 0.318927 0.500000 Fe\n0.681071 0.681071 0.500000 Fe\n-0.000001 0.681072 0.000000 Fe\n0.666666 0.333332 0.250000 C\n0.333332 0.666666 0.750000 C\n",
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"volume": 80.07901929140961,
"volume_molar": 6.028089076195302,
"formula_full": "Fe6 C2",
"formula_reduced": "Fe3C",
"formula_anonymous": "AB3",
"energy_above_hull": 4.083436625,
"spacegroup": 182
}
]
}