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{
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{
"id": "jvasp-12461",
"created_at": "2022-09-04T14:37:27.952728Z",
"updated_at": "2022-09-04T14:37:27.952750Z",
"structure_string": "Sb4 Cl12\n1.0\n6.304463 -0.000000 0.000000\n0.000000 7.819758 0.000000\n0.000000 0.000000 9.093831\nSb Cl\n4 12\ndirect\n0.981231 0.026680 0.750000 Sb\n0.481231 0.473320 0.250000 Sb\n0.518768 0.526680 0.750000 Sb\n0.018769 0.973320 0.250000 Sb\n0.132947 0.180938 0.435456 Cl\n0.632947 0.319062 0.564544 Cl\n0.367053 0.680938 0.064544 Cl\n0.867052 0.819062 0.935456 Cl\n0.652203 0.059540 0.250000 Cl\n0.152204 0.440460 0.750000 Cl\n0.847796 0.559540 0.250000 Cl\n0.347796 0.940460 0.750000 Cl\n0.132947 0.180938 0.064544 Cl\n0.632947 0.319062 0.935456 Cl\n0.367053 0.680938 0.435456 Cl\n0.867052 0.819062 0.564544 Cl\n",
"nsites": 16,
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"elements": [
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"density": 3.3797319367070315,
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"volume": 448.3201844733301,
"volume_molar": 16.87404535279725,
"formula_full": "Sb4 Cl12",
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{
"id": "jvasp-12464",
"created_at": "2022-09-04T14:37:27.571168Z",
"updated_at": "2022-09-04T14:37:27.571192Z",
"structure_string": "Zn4 Cl8\n1.0\n6.119620 0.000000 0.000000\n0.000000 6.421573 0.000000\n0.000000 0.000000 7.541139\nZn Cl\n4 8\ndirect\n0.373779 0.585091 0.375459 Zn\n0.873779 0.414909 0.624541 Zn\n0.873779 0.914908 0.875459 Zn\n0.373779 0.085091 0.124541 Zn\n0.001155 0.579219 0.875052 Cl\n0.501155 0.420780 0.124948 Cl\n0.501155 0.920780 0.375052 Cl\n0.001155 0.079219 0.624948 Cl\n-0.002034 0.076881 0.127519 Cl\n0.497966 0.923118 0.872482 Cl\n0.497966 0.423118 0.627519 Cl\n-0.002034 0.576881 0.372481 Cl\n",
"nsites": 12,
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"Cl"
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"density": 3.0552722220661908,
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"volume": 296.34856263053484,
"volume_molar": 14.872106318206306,
"formula_full": "Zn4 Cl8",
"formula_reduced": "ZnCl2",
"formula_anonymous": "AB2",
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"spacegroup": 33
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{
"id": "jvasp-12465",
"created_at": "2022-09-04T14:37:28.411370Z",
"updated_at": "2022-09-04T14:37:28.411397Z",
"structure_string": "Bi4 Cl12\n1.0\n6.301279 0.000000 0.000000\n0.000000 7.497354 0.000000\n0.000000 0.000000 8.852501\nBi Cl\n4 12\ndirect\n0.514116 0.577716 0.249383 Bi\n0.485884 0.422284 0.749382 Bi\n-0.014116 0.077716 0.249383 Bi\n0.014116 0.922284 0.749382 Bi\n0.645444 0.323468 0.061626 Cl\n0.354556 0.676532 0.561626 Cl\n0.854556 0.823467 0.061626 Cl\n0.145444 0.176532 0.561626 Cl\n0.632529 0.042164 0.749770 Cl\n0.367471 0.957836 0.249770 Cl\n0.867471 0.542164 0.749770 Cl\n0.132529 0.457836 0.249770 Cl\n0.145401 0.176201 0.937821 Cl\n0.854599 0.823799 0.437821 Cl\n0.354599 0.676200 0.937821 Cl\n0.645401 0.323799 0.437821 Cl\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Bi",
"Cl"
],
"chemical_system": "Bi-Cl",
"density": 5.0082340296268155,
"density_atomic": 0.03825756032497994,
"volume": 418.2179904857378,
"volume_molar": 15.741047544184088,
"formula_full": "Bi4 Cl12",
"formula_reduced": "BiCl3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.052866625625,
"spacegroup": 62
},
{
"id": "jvasp-12467",
"created_at": "2022-09-04T14:37:28.047623Z",
"updated_at": "2022-09-04T14:37:28.047649Z",
"structure_string": "Li2 I2 O6\n1.0\n2.728011 -4.725054 0.000000\n2.728011 4.725054 0.000000\n0.000000 0.000000 5.103750\nLi I O\n2 2 6\ndirect\n0.000000 0.000000 0.074205 Li\n0.000000 0.000000 0.574205 Li\n0.333333 0.666667 0.507868 I\n0.666667 0.333333 0.007868 I\n0.082222 0.742650 0.336209 O\n0.917778 0.257350 0.836209 O\n0.339571 0.082222 0.836209 O\n0.257350 0.339571 0.336209 O\n0.742650 0.660428 0.836209 O\n0.660428 0.917778 0.336209 O\n",
"nsites": 10,
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"elements": [
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"I",
"O"
],
"chemical_system": "I-Li-O",
"density": 4.589918762673705,
"density_atomic": 0.07600247200064282,
"volume": 131.57466772811574,
"volume_molar": 7.923611695089424,
"formula_full": "Li2 I2 O6",
"formula_reduced": "LiIO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.4053033549999998,
"spacegroup": 173
},
{
"id": "jvasp-12468",
"created_at": "2022-09-04T14:36:41.980849Z",
"updated_at": "2022-09-04T14:36:41.980875Z",
"structure_string": "Li4 Zn2 Cl8\n1.0\n6.313980 0.000000 3.645378\n2.104660 5.952877 3.645378\n0.000000 0.000000 7.290756\nLi Zn Cl\n4 2 8\ndirect\n0.500000 -0.000000 0.500000 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.875000 0.875000 0.875001 Zn\n0.125000 0.125000 0.125000 Zn\n0.254035 0.254036 0.737894 Cl\n0.745965 0.745965 0.745965 Cl\n0.254035 0.254036 0.254036 Cl\n0.745965 0.745965 0.262107 Cl\n0.262106 0.745965 0.745965 Cl\n0.745965 0.262106 0.745965 Cl\n0.737894 0.254036 0.254036 Cl\n0.254035 0.737894 0.254036 Cl\n",
"nsites": 14,
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"elements": [
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"Zn",
"Cl"
],
"chemical_system": "Cl-Li-Zn",
"density": 2.679606690292994,
"density_atomic": 0.05108875986834693,
"volume": 274.0328799539717,
"volume_molar": 11.787604113935716,
"formula_full": "Li4 Zn2 Cl8",
"formula_reduced": "Li2ZnCl4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0,
"spacegroup": 227
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{
"id": "jvasp-12469",
"created_at": "2022-09-04T14:36:42.070286Z",
"updated_at": "2022-09-04T14:36:42.070315Z",
"structure_string": "K4 Te2 Br12\n1.0\n0.000000 7.390115 -0.028162\n7.725623 0.000000 0.000000\n0.000000 -7.306031 -10.522018\nK Te Br\n4 2 12\ndirect\n0.274765 0.074824 0.752038 K\n0.725235 0.574824 0.747962 K\n0.725235 0.925176 0.247962 K\n0.274765 0.425176 0.252037 K\n0.000000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.767541 0.202520 0.463773 Br\n0.232458 0.702520 0.036227 Br\n0.232458 0.797479 0.536227 Br\n0.767542 0.297479 0.963773 Br\n0.654849 0.698689 0.456874 Br\n0.654849 0.801310 0.956874 Br\n0.827675 0.993559 0.746131 Br\n0.345150 0.301310 0.543126 Br\n0.172325 0.493559 0.753869 Br\n0.827675 0.506441 0.246131 Br\n0.345150 0.198689 0.043126 Br\n0.172325 0.006441 0.253868 Br\n",
"nsites": 18,
"nelements": 3,
"elements": [
"K",
"Te",
"Br"
],
"chemical_system": "Br-K-Te",
"density": 3.7781406107596385,
"density_atomic": 0.02988416448547624,
"volume": 602.3256902078703,
"volume_molar": 20.151611609977493,
"formula_full": "K4 Te2 Br12",
"formula_reduced": "K2TeBr6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 14
},
{
"id": "jvasp-12471",
"created_at": "2022-09-04T14:38:31.132341Z",
"updated_at": "2022-09-04T14:38:31.132371Z",
"structure_string": "Cu4 Bi4 S8\n1.0\n3.948424 -0.000000 0.000000\n-0.000000 6.278116 0.000000\n0.000000 0.000000 14.465141\nCu Bi S\n4 4 8\ndirect\n0.250000 0.241021 0.171663 Cu\n0.250000 0.741021 0.328337 Cu\n0.749999 0.758979 0.828337 Cu\n0.749999 0.258979 0.671663 Cu\n0.250000 0.735316 0.561207 Bi\n0.749999 0.264684 0.438793 Bi\n0.250000 0.235316 0.938793 Bi\n0.749999 0.764685 0.061207 Bi\n0.749999 0.624854 0.679706 S\n0.250000 0.375147 0.320294 S\n0.749999 0.124854 0.820294 S\n0.250000 0.875147 0.179706 S\n0.250000 0.142577 0.598059 S\n0.749999 0.357423 0.098059 S\n0.250000 0.642577 0.901941 S\n0.749999 0.857423 0.401941 S\n",
"nsites": 16,
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"elements": [
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"Bi",
"S"
],
"chemical_system": "Bi-Cu-S",
"density": 6.236201991500676,
"density_atomic": 0.044621502770881755,
"volume": 358.57151835865494,
"volume_molar": 13.496050975517152,
"formula_full": "Cu4 Bi4 S8",
"formula_reduced": "CuBiS2",
"formula_anonymous": "ABC2",
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"spacegroup": 62
},
{
"id": "jvasp-12473",
"created_at": "2022-09-04T14:38:32.311168Z",
"updated_at": "2022-09-04T14:38:32.311192Z",
"structure_string": "Pb4 Br4 Cl4\n1.0\n4.602543 0.000000 0.000000\n0.000000 7.809562 0.000000\n0.000000 0.000000 9.250005\nPb Br Cl\n4 4 4\ndirect\n0.250000 0.251740 0.604079 Pb\n0.750000 0.748260 0.395920 Pb\n0.250000 0.751740 0.895920 Pb\n0.750000 0.248260 0.104080 Pb\n0.750000 0.972972 0.668164 Br\n0.250000 0.527027 0.168164 Br\n0.750000 0.472972 0.831835 Br\n0.250000 0.027027 0.331835 Br\n0.750000 0.858385 0.069583 Cl\n0.250000 0.641615 0.569583 Cl\n0.750000 0.358385 0.430417 Cl\n0.250000 0.141615 0.930416 Cl\n",
"nsites": 12,
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"elements": [
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"Br",
"Cl"
],
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"density": 6.443903984793506,
"density_atomic": 0.036092315640735076,
"volume": 332.4807451937601,
"volume_molar": 16.685382062887637,
"formula_full": "Pb4 Br4 Cl4",
"formula_reduced": "PbBrCl",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-12474",
"created_at": "2022-09-04T14:38:33.289106Z",
"updated_at": "2022-09-04T14:38:33.289122Z",
"structure_string": "Hg6 Cl4 O4\n1.0\n0.000000 6.376379 -0.002578\n7.039711 0.000000 0.000000\n0.000000 -2.752960 -6.337338\nHg Cl O\n6 4 4\ndirect\n0.417201 0.865823 0.757809 Hg\n0.582799 0.365823 0.742192 Hg\n0.582799 0.134177 0.242192 Hg\n0.417201 0.634177 0.257809 Hg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.788076 0.627250 0.049993 Cl\n0.211925 0.127250 0.450007 Cl\n0.788076 0.872750 0.549993 Cl\n0.211925 0.372750 0.950007 Cl\n0.329455 0.605015 0.561922 O\n0.670545 0.105015 0.938079 O\n0.670545 0.394985 0.438079 O\n0.329455 0.894985 0.061922 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 8.225375647643054,
"density_atomic": 0.04920575984804688,
"volume": 284.51953680287903,
"volume_molar": 12.238690711406697,
"formula_full": "Hg6 Cl4 O4",
"formula_reduced": "Hg3(ClO)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.229200014285714,
"spacegroup": 14
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{
"id": "jvasp-12475",
"created_at": "2022-09-04T14:38:12.909421Z",
"updated_at": "2022-09-04T14:38:12.909441Z",
"structure_string": "Bi4 Te7 Pb1\n1.0\n2.238824 -3.877755 0.000000\n2.238824 3.877755 -0.000000\n-0.000000 0.000000 24.574039\nBi Te Pb\n4 7 1\ndirect\n0.666666 0.333332 0.416931 Bi\n0.333332 0.666666 0.836608 Bi\n0.666666 0.333332 0.163392 Bi\n0.333332 0.666666 0.583069 Bi\n0.000000 0.000000 0.500000 Te\n0.333332 0.666666 0.346995 Te\n0.666666 0.333332 0.653005 Te\n0.000000 0.000000 0.232842 Te\n0.000000 0.000000 0.767158 Te\n0.666666 0.333332 0.919912 Te\n0.333332 0.666666 0.080088 Te\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 12,
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"elements": [
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"density": 7.535632810218458,
"density_atomic": 0.02812382499755774,
"volume": 426.68449263363266,
"volume_molar": 21.41295062290766,
"formula_full": "Bi4 Te7 Pb1",
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"formula_anonymous": "AB4C7",
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"spacegroup": 164
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{
"id": "jvasp-12477",
"created_at": "2022-09-04T14:38:11.784597Z",
"updated_at": "2022-09-04T14:38:11.784622Z",
"structure_string": "Bi2 Sb2 O8\n1.0\n4.624058 -0.000000 -1.878551\n-0.566834 5.320683 -1.395265\n-0.035801 -0.045114 6.542218\nBi Sb O\n2 2 8\ndirect\n0.753904 0.250000 0.500000 Bi\n0.246097 0.750000 0.500000 Bi\n0.000000 0.000000 0.000000 Sb\n0.500001 0.500000 -0.000000 Sb\n0.810188 0.536505 0.308533 O\n0.001655 0.963495 0.691466 O\n0.189814 0.463495 0.691467 O\n0.998347 0.036505 0.308534 O\n0.365406 0.829796 0.131412 O\n0.733994 0.670203 0.868588 O\n0.634596 0.170204 0.868589 O\n0.266007 0.329797 0.131412 O\n",
"nsites": 12,
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"elements": [
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"density": 8.180067876241052,
"density_atomic": 0.07487729105498069,
"volume": 160.26220808641,
"volume_molar": 8.042679796706427,
"formula_full": "Bi2 Sb2 O8",
"formula_reduced": "BiSbO4",
"formula_anonymous": "ABC4",
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"spacegroup": 15
},
{
"id": "jvasp-12478",
"created_at": "2022-09-04T14:38:06.590511Z",
"updated_at": "2022-09-04T14:38:06.590521Z",
"structure_string": "Sr2 Zn2 Cl8\n1.0\n6.020087 -0.000001 -2.482326\n-1.023564 5.932433 -2.482327\n-0.003062 -0.003635 8.533630\nSr Zn Cl\n2 2 8\ndirect\n0.875001 0.625000 0.750000 Sr\n0.125000 0.375000 0.250000 Sr\n0.625001 0.875000 0.250000 Zn\n0.375001 0.125001 0.750000 Zn\n0.716837 0.364858 0.914685 Cl\n0.864858 0.697849 0.414685 Cl\n0.283165 0.635143 0.085315 Cl\n0.450174 0.783165 0.585315 Cl\n0.549828 0.216836 0.414685 Cl\n0.802153 0.950173 0.085315 Cl\n0.135143 0.302152 0.585315 Cl\n0.197849 0.049828 0.914685 Cl\n",
"nsites": 12,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Sr-Zn",
"density": 3.2140484129593583,
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"volume": 304.6593803387127,
"volume_molar": 15.289180602117538,
"formula_full": "Sr2 Zn2 Cl8",
"formula_reduced": "SrZnCl4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 88
}
]
}