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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=elements&page=3519",
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"results": [
{
"id": "jvasp-8220",
"created_at": "2022-09-04T14:38:15.683999Z",
"updated_at": "2022-09-04T14:38:15.684013Z",
"structure_string": "Ti2 Fe1 S4\n1.0\n3.260489 0.000000 -0.865834\n-0.695225 5.253664 -2.618023\n0.012772 -0.003245 6.620062\nTi Fe S\n2 1 4\ndirect\n0.255698 0.245633 0.511398 Ti\n0.744300 0.754367 0.488603 Ti\n0.000000 0.000000 0.000000 Fe\n0.882272 0.209210 0.764545 S\n0.117727 0.790790 0.235456 S\n0.376485 0.710146 0.752975 S\n0.623513 0.289854 0.247026 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
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],
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"formula_reduced": "Ti2FeS4",
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"spacegroup": 12
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{
"id": "jvasp-16336",
"created_at": "2022-09-04T14:38:16.098673Z",
"updated_at": "2022-09-04T14:38:16.098699Z",
"structure_string": "Ti1 Fe1 Sb1\n1.0\n3.642258 -0.000000 2.102858\n1.214086 3.433953 2.102858\n0.000000 0.000000 4.205717\nTi Fe Sb\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Fe\n0.500001 0.500000 0.500001 Sb\n",
"nsites": 3,
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"elements": [
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"Sb"
],
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"density": 7.117649798033485,
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"volume": 52.60234417937764,
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"formula_full": "Ti1 Fe1 Sb1",
"formula_reduced": "TiFeSb",
"formula_anonymous": "ABC",
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"spacegroup": 216
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{
"id": "jvasp-37031",
"created_at": "2022-09-04T14:35:46.912995Z",
"updated_at": "2022-09-04T14:35:46.913023Z",
"structure_string": "Ti1 Fe2 Sb1\n1.0\n3.021060 3.021060 -0.000000\n3.021060 0.000000 -3.021060\n0.000000 3.021060 -3.021060\nTi Fe Sb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Fe\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Fe",
"Sb"
],
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"density": 8.471045746805546,
"density_atomic": 0.07253572288811783,
"volume": 55.145242106014024,
"volume_molar": 8.302310255167383,
"formula_full": "Ti1 Fe2 Sb1",
"formula_reduced": "TiFe2Sb",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-97829",
"created_at": "2022-09-04T14:35:44.405427Z",
"updated_at": "2022-09-04T14:35:44.405450Z",
"structure_string": "Ti10 Fe2 Sb4\n1.0\n4.828759 -0.000000 1.704592\n2.414379 7.394749 0.852296\n-0.047158 0.000000 7.825325\nTi Fe Sb\n10 2 4\ndirect\n0.568642 0.733859 0.128857 Ti\n0.431358 0.266141 0.871144 Ti\n0.250000 0.500000 0.500001 Ti\n0.750000 0.500000 0.500000 Ti\n0.697499 0.871143 0.733860 Ti\n0.302501 0.128857 0.266141 Ti\n0.931358 0.871143 0.266141 Ti\n0.197499 0.733859 0.871144 Ti\n0.068642 0.128857 0.733860 Ti\n0.802501 0.266141 0.128857 Ti\n0.250000 0.000000 -0.000000 Fe\n0.750000 0.000000 -0.000000 Fe\n0.335854 0.828292 0.500001 Sb\n0.164146 0.500000 0.171709 Sb\n0.664146 0.171709 0.500000 Sb\n0.835854 0.500000 0.828292 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"Sb"
],
"chemical_system": "Fe-Sb-Ti",
"density": 6.389131168761714,
"density_atomic": 0.05713940559967764,
"volume": 280.0169135831939,
"volume_molar": 10.539382929867186,
"formula_full": "Ti10 Fe2 Sb4",
"formula_reduced": "Ti5FeSb2",
"formula_anonymous": "AB2C5",
"energy_above_hull": 3.7023211708333337,
"spacegroup": 140
},
{
"id": "jvasp-112319",
"created_at": "2022-09-04T14:38:26.368992Z",
"updated_at": "2022-09-04T14:38:26.369017Z",
"structure_string": "Ti4 Fe1 Se8\n1.0\n5.505298 -0.074893 4.062333\n0.971844 5.419357 4.062333\n-0.086413 -0.071302 8.436584\nTi Fe Se\n4 1 8\ndirect\n0.735821 0.264180 0.499999 Ti\n0.264179 0.735821 0.499999 Ti\n0.743632 0.743633 0.008112 Ti\n0.256368 0.256368 0.991886 Ti\n0.000000 0.000000 0.000000 Fe\n0.447964 0.447964 0.332104 Se\n0.552036 0.552037 0.667895 Se\n0.553577 0.048118 0.167868 Se\n0.446422 0.951883 0.832130 Se\n0.951883 0.446424 0.832130 Se\n0.048117 0.553578 0.167868 Se\n0.958663 0.958664 0.329013 Se\n0.041337 0.041337 0.670985 Se\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"Se"
],
"chemical_system": "Fe-Se-Ti",
"density": 5.711324314419424,
"density_atomic": 0.05086811686455901,
"volume": 255.56283191323325,
"volume_molar": 11.838733436967004,
"formula_full": "Ti4 Fe1 Se8",
"formula_reduced": "Ti4FeSe8",
"formula_anonymous": "AB4C8",
"energy_above_hull": 2.7422296743589745,
"spacegroup": 12
},
{
"id": "jvasp-40775",
"created_at": "2022-09-04T14:37:48.018878Z",
"updated_at": "2022-09-04T14:37:48.018904Z",
"structure_string": "Ti1 Fe1 Se1\n1.0\n3.438027 -0.000000 1.984946\n1.146009 3.241403 1.984946\n0.000000 0.000000 3.969892\nTi Fe Se\n1 1 1\ndirect\n0.500001 0.500000 0.500001 Ti\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Se\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"Se"
],
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"density": 6.8564620469420205,
"density_atomic": 0.06781101577124855,
"volume": 44.24059964121613,
"volume_molar": 8.880770611540303,
"formula_full": "Ti1 Fe1 Se1",
"formula_reduced": "TiFeSe",
"formula_anonymous": "ABC",
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"spacegroup": 216
},
{
"id": "jvasp-107280",
"created_at": "2022-09-04T14:36:44.104156Z",
"updated_at": "2022-09-04T14:36:44.104174Z",
"structure_string": "Ti1 Fe2 Se4\n1.0\n6.043449 -0.029875 2.901917\n5.048111 3.322762 2.901917\n0.006256 0.001857 6.128285\nTi Fe Se\n1 2 4\ndirect\n0.255092 0.255092 0.691396 Ti\n0.001956 0.001957 0.995854 Fe\n0.741582 0.741580 0.310865 Fe\n0.638399 0.638397 0.034363 Se\n0.360463 0.360462 0.989778 Se\n0.893047 0.893044 0.437302 Se\n0.109465 0.109465 0.540442 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"Se"
],
"chemical_system": "Fe-Se-Ti",
"density": 6.370376038421712,
"density_atomic": 0.056488179032545396,
"volume": 123.91973187818611,
"volume_molar": 10.660886690169944,
"formula_full": "Ti1 Fe2 Se4",
"formula_reduced": "Ti(FeSe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.5650132571428577,
"spacegroup": 8
},
{
"id": "jvasp-8078",
"created_at": "2022-09-04T14:37:05.844266Z",
"updated_at": "2022-09-04T14:37:05.844278Z",
"structure_string": "Ti2 Fe1 Se4\n1.0\n3.452549 0.000000 -0.921235\n-0.746120 5.547026 -2.796269\n0.011214 -0.011445 6.972276\nTi Fe Se\n2 1 4\ndirect\n0.749344 0.731448 0.498689 Ti\n0.250655 0.268552 0.501312 Ti\n0.000000 0.000000 0.000000 Fe\n0.624498 0.954191 0.248997 Se\n0.375501 0.045809 0.751004 Se\n0.883503 0.548595 0.767010 Se\n0.116496 0.451405 0.232991 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Fe",
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],
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"density": 5.8153982222042195,
"density_atomic": 0.05244716769572716,
"volume": 133.4676457766143,
"volume_molar": 11.482299282465583,
"formula_full": "Ti2 Fe1 Se4",
"formula_reduced": "Ti2FeSe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.581625090476191,
"spacegroup": 12
},
{
"id": "jvasp-22727",
"created_at": "2022-09-04T14:36:06.024739Z",
"updated_at": "2022-09-04T14:36:06.024764Z",
"structure_string": "Ti1 Fe2 Si1\n1.0\n0.000022 2.847127 2.847127\n2.847127 0.000022 2.847127\n2.847127 2.847127 0.000022\nTi Fe Si\n1 2 1\ndirect\n0.749999 0.749999 0.749999 Ti\n-0.000004 -0.000004 -0.000004 Fe\n0.500002 0.500002 0.500002 Fe\n0.250001 0.250001 0.250001 Si\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Fe",
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],
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"density": 6.750482666535179,
"density_atomic": 0.08665916693683696,
"volume": 46.15784043845551,
"volume_molar": 6.9492253074499795,
"formula_full": "Ti1 Fe2 Si1",
"formula_reduced": "TiFe2Si",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.2817544833333328,
"spacegroup": 225
},
{
"id": "jvasp-87082",
"created_at": "2022-09-04T14:36:06.874113Z",
"updated_at": "2022-09-04T14:36:06.874132Z",
"structure_string": "Ti6 Fe6 Si6\n1.0\n5.599768 0.000000 -2.730465\n-1.660106 5.862779 -3.404625\n0.010033 -0.012821 7.127945\nTi Fe Si\n6 6 6\ndirect\n0.036286 0.022421 0.544841 Ti\n0.105438 0.554969 0.609938 Ti\n0.916534 0.247047 0.994092 Ti\n0.491444 0.977579 0.455159 Ti\n0.922442 0.752953 0.005907 Ti\n0.495500 0.445032 0.390061 Ti\n0.743398 0.590112 0.246565 Fe\n0.496832 0.843546 0.753434 Fe\n0.251444 -0.000000 -0.000000 Fe\n0.251444 0.500000 0.000000 Fe\n0.743398 0.156454 0.246565 Fe\n0.496832 0.409889 0.753434 Fe\n0.828100 0.824597 0.665458 Si\n0.474737 0.219878 0.939757 Si\n0.828100 0.340863 0.665458 Si\n0.162642 0.659138 0.334542 Si\n0.162642 0.175403 0.334541 Si\n0.534979 0.780122 0.060243 Si\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Fe",
"Si"
],
"chemical_system": "Fe-Si-Ti",
"density": 5.614784910187598,
"density_atomic": 0.07696585688945254,
"volume": 233.86993567620158,
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"formula_full": "Ti6 Fe6 Si6",
"formula_reduced": "TiFeSi",
"formula_anonymous": "ABC",
"energy_above_hull": 2.8427241444444444,
"spacegroup": 46
},
{
"id": "jvasp-18249",
"created_at": "2022-09-04T14:37:27.237687Z",
"updated_at": "2022-09-04T14:37:27.237721Z",
"structure_string": "Ti1 Fe1 Sn1\n1.0\n3.786169 -0.000000 2.185946\n1.262057 3.569634 2.185946\n-0.000000 -0.000000 4.371891\nTi Fe Sn\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 Fe\n0.500001 0.499999 0.500001 Sn\n",
"nsites": 3,
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"elements": [
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"Fe",
"Sn"
],
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"density": 6.250774454766208,
"density_atomic": 0.05077246446658558,
"volume": 59.08714559196477,
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"formula_full": "Ti1 Fe1 Sn1",
"formula_reduced": "TiFeSn",
"formula_anonymous": "ABC",
"energy_above_hull": 2.397285177777777,
"spacegroup": 216
},
{
"id": "jvasp-7934",
"created_at": "2022-09-04T14:36:52.209898Z",
"updated_at": "2022-09-04T14:36:52.209927Z",
"structure_string": "Ti1 Fe2 Sn1\n1.0\n3.692693 0.000000 2.131977\n1.230897 3.481504 2.131977\n0.000000 0.000000 4.263955\nTi Fe Sn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.750000 0.749999 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n0.500000 0.499999 0.500000 Sn\n",
"nsites": 4,
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],
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"volume": 54.81794039431455,
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"formula_full": "Ti1 Fe2 Sn1",
"formula_reduced": "TiFe2Sn",
"formula_anonymous": "ABC2",
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"spacegroup": 225
}
]
}