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{
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"results": [
{
"id": "jvasp-36960",
"created_at": "2022-09-04T14:37:58.338334Z",
"updated_at": "2022-09-04T14:37:58.338359Z",
"structure_string": "Rb4 Ca4 I12\n1.0\n4.637942 -0.000000 0.000000\n-0.000000 10.354578 0.000000\n0.000000 0.000000 17.060312\nRb Ca I\n4 4 12\ndirect\n0.750000 0.071631 0.323689 Rb\n0.250000 0.928369 0.676311 Rb\n0.750000 0.571632 0.176311 Rb\n0.250000 0.428369 0.823689 Rb\n0.250000 0.167056 0.056142 Ca\n0.750000 0.832944 0.943858 Ca\n0.250000 0.667056 0.443858 Ca\n0.750000 0.332944 0.556142 Ca\n0.750000 0.704570 0.783735 I\n0.250000 0.295431 0.216265 I\n0.750000 0.476344 0.392740 I\n0.250000 0.523656 0.607260 I\n0.750000 0.976344 0.107260 I\n0.250000 0.662510 0.010649 I\n0.250000 0.162510 0.489351 I\n0.750000 0.837490 0.510648 I\n0.250000 0.795431 0.283735 I\n0.750000 0.337490 0.989351 I\n0.250000 0.023656 0.892740 I\n0.750000 0.204569 0.716265 I\n",
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{
"id": "jvasp-21013",
"created_at": "2022-09-04T14:37:43.545455Z",
"updated_at": "2022-09-04T14:37:43.545491Z",
"structure_string": "K4 Te4 F20\n1.0\n4.665242 -0.000000 0.000000\n0.000000 9.009526 0.000000\n0.000000 0.000000 11.413410\nK Te F\n4 4 20\ndirect\n0.465025 0.250000 0.000000 K\n0.534975 0.750000 0.500000 K\n0.534975 0.750000 0.000000 K\n0.465025 0.250000 0.500000 K\n0.104921 0.052514 0.250000 Te\n0.104921 0.447486 0.750000 Te\n0.895078 0.552514 0.250000 Te\n0.895078 0.947486 0.750000 Te\n0.616214 0.015193 0.627235 F\n0.616214 0.015193 0.872765 F\n0.616214 0.484808 0.127235 F\n0.941513 0.317343 0.876441 F\n0.383785 0.984808 0.372765 F\n0.941513 0.182657 0.123559 F\n0.616214 0.484808 0.372765 F\n0.383785 0.515193 0.627235 F\n0.383785 0.515193 0.872765 F\n0.941513 0.317343 0.623559 F\n0.058487 0.817343 0.876441 F\n0.058487 0.682657 0.123559 F\n0.058487 0.682657 0.376441 F\n0.941513 0.182657 0.376441 F\n0.371372 0.216012 0.250000 F\n0.371372 0.283988 0.750000 F\n0.628628 0.716012 0.250000 F\n0.628628 0.783988 0.750000 F\n0.383785 0.984808 0.127235 F\n0.058487 0.817343 0.623559 F\n",
"nsites": 28,
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"elements": [
"K",
"Te",
"F"
],
"chemical_system": "F-K-Te",
"density": 3.623307576421077,
"density_atomic": 0.05836688192415157,
"volume": 479.7241016983967,
"volume_molar": 10.317735951401072,
"formula_full": "K4 Te4 F20",
"formula_reduced": "KTeF5",
"formula_anonymous": "ABC5",
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"spacegroup": 57
},
{
"id": "jvasp-107862",
"created_at": "2022-09-04T14:37:49.447276Z",
"updated_at": "2022-09-04T14:37:49.447296Z",
"structure_string": "Rb2 In1 Sb1 I6\n1.0\n7.561119 -0.000000 4.365414\n2.520373 7.128692 4.365414\n-0.000000 -0.000000 8.730829\nRb In Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Sb\n0.754721 0.245279 0.245279 I\n0.245279 0.245279 0.754721 I\n0.245279 0.754721 0.754721 I\n0.245279 0.754721 0.245279 I\n0.754721 0.245279 0.754721 I\n0.754721 0.754721 0.245279 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"In",
"Sb",
"I"
],
"chemical_system": "I-In-Rb-Sb",
"density": 4.124678157644325,
"density_atomic": 0.0212494940192209,
"volume": 470.5994406716064,
"volume_molar": 28.340160733016827,
"formula_full": "Rb2 In1 Sb1 I6",
"formula_reduced": "Rb2InSbI6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-41855",
"created_at": "2022-09-04T14:37:35.239366Z",
"updated_at": "2022-09-04T14:37:35.239394Z",
"structure_string": "Ac2 Cd1 Sn1\n1.0\n0.000000 4.074510 4.074510\n4.074510 0.000000 4.074510\n4.074510 4.074510 0.000000\nAc Cd Sn\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 Ac\n0.250000 0.250000 0.250000 Cd\n0.749999 0.749999 0.749999 Sn\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.40930718607567,
"density_atomic": 0.02956676650467756,
"volume": 135.2870290827097,
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"formula_full": "Ac2 Cd1 Sn1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-20292",
"created_at": "2022-09-04T14:37:58.363146Z",
"updated_at": "2022-09-04T14:37:58.363159Z",
"structure_string": "Nd6 F18\n1.0\n3.525382 -6.106141 0.000000\n3.525382 6.106141 -0.000000\n0.000000 -0.000000 7.246496\nNd F\n6 18\ndirect\n0.343898 -0.000000 0.250000 Nd\n-0.000000 0.343898 0.250000 Nd\n0.656101 0.656101 0.250000 Nd\n0.656101 -0.000000 0.750000 Nd\n-0.000000 0.656101 0.750000 Nd\n0.343898 0.343898 0.750000 Nd\n0.628891 0.690191 0.919085 F\n0.371108 0.061300 0.580916 F\n0.938700 0.309808 0.580916 F\n0.690191 0.628891 0.580916 F\n0.938700 0.628891 0.080916 F\n0.690191 0.061300 0.080916 F\n0.371108 0.309808 0.080916 F\n0.628891 0.938700 0.419084 F\n0.333333 0.666667 0.679920 F\n0.309808 0.371108 0.419084 F\n0.309808 0.938700 0.919085 F\n0.666667 0.333333 0.820081 F\n0.666667 0.333333 0.320081 F\n0.333333 0.666667 0.179919 F\n0.000000 0.000000 0.750000 F\n0.000000 0.000000 0.250000 F\n0.061300 0.690191 0.419084 F\n0.061300 0.371108 0.919085 F\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "F-Nd",
"density": 6.42654526328962,
"density_atomic": 0.0769272447502985,
"volume": 311.9830962086664,
"volume_molar": 7.828358833788381,
"formula_full": "Nd6 F18",
"formula_reduced": "NdF3",
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"spacegroup": 165
},
{
"id": "jvasp-33820",
"created_at": "2022-09-04T14:37:58.368292Z",
"updated_at": "2022-09-04T14:37:58.368323Z",
"structure_string": "Dy2 I6\n1.0\n10.480601 0.000000 0.000000\n-5.240301 9.076466 -0.000000\n-0.000000 -0.000000 3.986331\nDy I\n2 6\ndirect\n0.333332 0.666667 0.749999 Dy\n0.666666 0.333333 0.249998 Dy\n0.206417 0.412836 0.249998 I\n0.587164 0.793582 0.249998 I\n0.206417 0.793582 0.249998 I\n0.793582 0.587164 0.749999 I\n0.412837 0.206418 0.749999 I\n0.793583 0.206418 0.749999 I\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Dy",
"I"
],
"chemical_system": "Dy-I",
"density": 4.757439192655067,
"density_atomic": 0.021096657746509154,
"volume": 379.2069860603276,
"volume_molar": 28.545473090383133,
"formula_full": "Dy2 I6",
"formula_reduced": "DyI3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 194
},
{
"id": "jvasp-38872",
"created_at": "2022-09-04T14:37:49.726968Z",
"updated_at": "2022-09-04T14:37:49.726986Z",
"structure_string": "Mg1 Sc1 Hg2\n1.0\n0.000000 3.461134 3.461134\n3.461134 -0.000000 3.461134\n3.461134 3.461134 0.000000\nMg Sc Hg\n1 1 2\ndirect\n0.250001 0.250001 0.250001 Mg\n0.749999 0.749999 0.749999 Sc\n0.000000 0.000000 0.000000 Hg\n0.499998 0.499998 0.499998 Hg\n",
"nsites": 4,
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"elements": [
"Mg",
"Sc",
"Hg"
],
"chemical_system": "Hg-Mg-Sc",
"density": 9.420391332814647,
"density_atomic": 0.04823638522331476,
"volume": 82.92495346576311,
"volume_molar": 12.484643557181883,
"formula_full": "Mg1 Sc1 Hg2",
"formula_reduced": "MgScHg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-37872",
"created_at": "2022-09-04T14:37:58.409954Z",
"updated_at": "2022-09-04T14:37:58.409977Z",
"structure_string": "Ac1 Tl1 Hg2\n1.0\n0.000000 3.862574 3.862574\n3.862574 -0.000000 3.862574\n3.862574 3.862574 -0.000000\nAc Tl Hg\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Ac\n0.749999 0.749999 0.749999 Tl\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
"Ac",
"Tl",
"Hg"
],
"chemical_system": "Ac-Hg-Tl",
"density": 11.995156714104665,
"density_atomic": 0.03470560001650842,
"volume": 115.25517490253212,
"volume_molar": 17.352072164536693,
"formula_full": "Ac1 Tl1 Hg2",
"formula_reduced": "AcTlHg2",
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"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-56857",
"created_at": "2022-09-04T14:37:58.391132Z",
"updated_at": "2022-09-04T14:37:58.391154Z",
"structure_string": "Rb2 Cu4 Br6\n1.0\n5.275352 0.000000 0.000000\n-0.000000 7.868289 -1.798735\n-0.000000 0.030617 8.071213\nRb Cu Br\n2 4 6\ndirect\n0.750000 0.701556 0.298445 Rb\n0.250000 0.298445 0.701556 Rb\n0.000000 0.822133 0.822133 Cu\n0.500000 0.822133 0.822133 Cu\n0.500000 0.177868 0.177868 Cu\n0.000000 0.177868 0.177868 Cu\n0.750000 0.573344 0.839556 Br\n0.750000 0.109393 0.890607 Br\n0.250000 0.426656 0.160445 Br\n0.750000 0.160445 0.426656 Br\n0.250000 0.890608 0.109393 Br\n0.250000 0.839556 0.573344 Br\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Cu",
"Br"
],
"chemical_system": "Br-Cu-Rb",
"density": 4.479521218590352,
"density_atomic": 0.03578773736290469,
"volume": 335.31038518345787,
"volume_molar": 16.82738614887168,
"formula_full": "Rb2 Cu4 Br6",
"formula_reduced": "RbCu2Br3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-19773",
"created_at": "2022-09-04T14:37:49.729684Z",
"updated_at": "2022-09-04T14:37:49.729714Z",
"structure_string": "Tm1 Ga3\n1.0\n4.230552 0.000000 -0.000000\n-0.000000 4.230552 -0.000000\n0.000000 0.000000 4.230552\nTm Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.292172903918066,
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"volume": 75.71660150926196,
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"formula_full": "Tm1 Ga3",
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"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 221
},
{
"id": "jvasp-57802",
"created_at": "2022-09-04T14:37:58.404486Z",
"updated_at": "2022-09-04T14:37:58.404513Z",
"structure_string": "K2 Fe2 F8\n1.0\n3.987471 0.000000 -0.000000\n-1.993736 5.982370 -0.000000\n0.000000 0.000000 7.732994\nK Fe F\n2 2 8\ndirect\n0.727707 0.455414 0.750000 K\n0.272292 0.544586 0.250000 K\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.154254 0.308509 0.553309 F\n0.845745 0.691491 0.446690 F\n0.845745 0.691491 0.053309 F\n0.154254 0.308509 0.946690 F\n0.500000 -0.000000 0.000000 F\n0.500000 -0.000000 0.500000 F\n0.958166 0.916336 0.750000 F\n0.041833 0.083664 0.250000 F\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.07748871138569,
"density_atomic": 0.06505231635497377,
"volume": 184.4669132843646,
"volume_molar": 9.257380978009648,
"formula_full": "K2 Fe2 F8",
"formula_reduced": "KFeF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 63
},
{
"id": "jvasp-98566",
"created_at": "2022-09-04T14:37:41.385096Z",
"updated_at": "2022-09-04T14:37:41.385129Z",
"structure_string": "Hg24 Bi4 Sb16 Br28\n1.0\n13.267156 0.000000 0.000000\n-0.000000 13.267156 -0.000000\n-0.000000 -0.000000 13.267156\nHg Bi Sb Br\n24 4 16 28\ndirect\n0.182630 0.299895 0.445272 Hg\n0.200105 0.945272 0.182630 Hg\n0.700105 0.945272 0.317370 Hg\n0.317370 0.799895 0.445272 Hg\n0.554728 0.682630 0.200105 Hg\n0.445272 0.317370 0.799895 Hg\n0.054728 0.817370 0.799895 Hg\n0.299895 0.054728 0.682630 Hg\n0.182630 0.200105 0.945272 Hg\n0.799895 0.445272 0.317370 Hg\n0.682630 0.299895 0.054728 Hg\n0.817370 0.799895 0.054728 Hg\n0.700105 0.554728 0.817370 Hg\n0.682630 0.200105 0.554728 Hg\n0.054728 0.682630 0.299895 Hg\n0.817370 0.700105 0.554728 Hg\n0.299895 0.445272 0.182630 Hg\n0.945272 0.182630 0.200105 Hg\n0.554728 0.817370 0.700105 Hg\n0.445272 0.182630 0.299895 Hg\n0.799895 0.054728 0.817370 Hg\n0.200105 0.554728 0.682630 Hg\n0.317370 0.700105 0.945272 Hg\n0.945272 0.317370 0.700105 Hg\n0.500000 0.000000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.000000 0.500000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.740161 0.759839 0.240161 Sb\n0.259839 0.259839 0.259839 Sb\n0.759839 0.259839 0.240161 Sb\n0.133969 0.133969 0.133969 Sb\n0.866032 0.866032 0.866032 Sb\n0.759839 0.240161 0.740161 Sb\n0.240161 0.740161 0.759839 Sb\n0.366032 0.633969 0.133969 Sb\n0.633969 0.133969 0.366032 Sb\n0.366032 0.866032 0.633969 Sb\n0.633969 0.366032 0.866032 Sb\n0.133969 0.366032 0.633969 Sb\n0.740161 0.740161 0.740161 Sb\n0.240161 0.759839 0.259839 Sb\n0.866032 0.633969 0.366032 Sb\n0.259839 0.240161 0.759839 Sb\n0.044555 0.055739 0.707534 Br\n0.292467 0.544555 0.444261 Br\n0.207534 0.044555 0.444261 Br\n0.207534 0.455445 0.944262 Br\n0.944262 0.292467 0.955445 Br\n0.955445 0.555739 0.792467 Br\n0.044555 0.444261 0.207534 Br\n0.555739 0.707534 0.455445 Br\n0.055739 0.792467 0.544555 Br\n0.792467 0.955445 0.555739 Br\n0.555739 0.792467 0.955445 Br\n0.792467 0.544555 0.055739 Br\n0.000000 0.500000 0.500000 Br\n0.055739 0.707534 0.044555 Br\n0.500000 0.000000 0.500000 Br\n0.944262 0.207534 0.455445 Br\n0.955445 0.944262 0.292467 Br\n0.292467 0.955445 0.944262 Br\n0.707534 0.044555 0.055739 Br\n0.455445 0.944262 0.207534 Br\n0.000000 0.000000 0.000000 Br\n0.544555 0.444261 0.292467 Br\n0.444261 0.207534 0.044555 Br\n0.544555 0.055739 0.792467 Br\n0.455445 0.555739 0.707534 Br\n0.707534 0.455445 0.555739 Br\n0.444261 0.292467 0.544555 Br\n0.500000 0.500000 0.000000 Br\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Hg",
"Bi",
"Sb",
"Br"
],
"chemical_system": "Bi-Br-Hg-Sb",
"density": 6.993819178326699,
"density_atomic": 0.030831807739451156,
"volume": 2335.2506803508527,
"volume_molar": 19.532233759664724,
"formula_full": "Hg24 Bi4 Sb16 Br28",
"formula_reduced": "Hg6BiSb4Br7",
"formula_anonymous": "AB4C6D7",
"energy_above_hull": 0.0,
"spacegroup": 205
}
]
}