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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-elements&page=1127",
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"results": [
{
"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",
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"formula_full": "Ti4 Fe1 Se8",
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{
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"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",
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"formula_full": "Ti2 Fe1 Se4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 12
},
{
"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": [
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"Fe",
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],
"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-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,
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"elements": [
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],
"chemical_system": "Fe-Se-Ti",
"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",
"energy_above_hull": 2.347335733333333,
"spacegroup": 216
},
{
"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,
"nelements": 3,
"elements": [
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],
"chemical_system": "Fe-Sb-Ti",
"density": 7.117649798033485,
"density_atomic": 0.05703167885008684,
"volume": 52.60234417937764,
"volume_molar": 10.559290698472628,
"formula_full": "Ti1 Fe1 Sb1",
"formula_reduced": "TiFeSb",
"formula_anonymous": "ABC",
"energy_above_hull": 2.500019977777778,
"spacegroup": 216
},
{
"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": [
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"Sb"
],
"chemical_system": "Fe-Sb-Ti",
"density": 6.389131168761714,
"density_atomic": 0.05713940559967764,
"volume": 280.0169135831939,
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"formula_full": "Ti10 Fe2 Sb4",
"formula_reduced": "Ti5FeSb2",
"formula_anonymous": "AB2C5",
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"spacegroup": 140
},
{
"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",
"energy_above_hull": 3.0127813583333327,
"spacegroup": 225
},
{
"id": "jvasp-110535",
"created_at": "2022-09-04T14:38:39.069548Z",
"updated_at": "2022-09-04T14:38:39.069563Z",
"structure_string": "Ti3 Fe1 S6\n1.0\n5.206453 -0.010518 3.870788\n1.939740 4.831633 3.870788\n-0.015591 -0.010518 6.487674\nTi Fe S\n3 1 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.329555 0.329555 0.329555 Ti\n0.670445 0.670444 0.670445 Ti\n0.500000 0.499999 0.500000 Fe\n0.904143 0.581201 0.249584 S\n0.581202 0.249583 0.904143 S\n0.249584 0.904142 0.581202 S\n0.750416 0.095857 0.418798 S\n0.418798 0.750416 0.095858 S\n0.095857 0.418797 0.750416 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Fe",
"S"
],
"chemical_system": "Fe-S-Ti",
"density": 3.9732626707776055,
"density_atomic": 0.06106520862846989,
"volume": 163.75936846202453,
"volume_molar": 9.861819676470164,
"formula_full": "Ti3 Fe1 S6",
"formula_reduced": "Ti3FeS6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 3.01650305,
"spacegroup": 148
},
{
"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,
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"elements": [
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"volume": 113.42688712782859,
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"formula_full": "Ti2 Fe1 S4",
"formula_reduced": "Ti2FeS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.865254595238095,
"spacegroup": 12
},
{
"id": "jvasp-101028",
"created_at": "2022-09-04T14:36:45.961648Z",
"updated_at": "2022-09-04T14:36:45.961677Z",
"structure_string": "Ti2 Fe1 Ru1\n1.0\n3.692787 -0.000000 2.132032\n1.230929 3.481593 2.132032\n-0.000000 -0.000000 4.264064\nTi Fe Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750001 0.749999 0.749999 Ti\n0.500001 0.500000 0.499999 Fe\n0.000000 0.000000 0.000000 Ru\n",
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"elements": [
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],
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"density_atomic": 0.07296322439363531,
"volume": 54.822138594370095,
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"formula_full": "Ti2 Fe1 Ru1",
"formula_reduced": "Ti2FeRu",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-90036",
"created_at": "2022-09-04T14:35:43.996065Z",
"updated_at": "2022-09-04T14:35:43.996088Z",
"structure_string": "Ti3 Fe3 P3\n1.0\n0.000000 0.000000 -3.574302\n-2.993965 -5.185698 0.000000\n-2.993978 5.185707 0.000000\nTi Fe P\n3 3 3\ndirect\n0.000000 0.419507 -0.000000 Ti\n0.000000 0.580483 0.580496 Ti\n0.000000 0.999987 0.419504 Ti\n0.500000 0.756201 -0.000001 Fe\n0.500000 0.243779 0.243785 Fe\n0.500000 -0.000005 0.756216 Fe\n0.000000 -0.000003 0.000000 P\n0.500000 0.333320 0.666662 P\n0.500000 0.666658 0.333338 P\n",
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],
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"volume": 110.98812119070647,
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"formula_full": "Ti3 Fe3 P3",
"formula_reduced": "TiFeP",
"formula_anonymous": "ABC",
"energy_above_hull": 2.685533111111112,
"spacegroup": 189
},
{
"id": "jvasp-109138",
"created_at": "2022-09-04T14:38:19.142119Z",
"updated_at": "2022-09-04T14:38:19.142152Z",
"structure_string": "Ti4 Fe2 P3\n1.0\n6.196680 0.007563 0.000000\n-2.907828 5.472059 0.000000\n-0.000000 0.000000 3.469570\nTi Fe P\n4 2 3\ndirect\n0.409994 0.409994 0.500000 Ti\n0.576984 0.990742 0.500000 Ti\n0.990741 0.576984 0.500000 Ti\n0.759028 0.759028 -0.000000 Ti\n0.251436 0.003456 -0.000000 Fe\n0.003457 0.251436 -0.000000 Fe\n0.320068 0.662905 -0.000000 P\n0.662905 0.320068 -0.000000 P\n0.025285 0.025285 0.500000 P\n",
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"volume": 117.72455876757455,
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"formula_full": "Ti4 Fe2 P3",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 38
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}