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{
"id": "jvasp-101209",
"created_at": "2022-09-04T14:36:48.313493Z",
"updated_at": "2022-09-04T14:36:48.313520Z",
"structure_string": "Cr1 Cu1 P2 Se6\n1.0\n6.203995 -0.003477 0.882800\n-3.289466 5.260130 0.882800\n0.035816 0.064598 6.935609\nCr Cu P Se\n1 1 2 6\ndirect\n0.331542 0.668457 0.000000 Cr\n0.675528 0.324471 0.000000 Cu\n0.052676 0.054251 0.832467 P\n0.945747 0.947324 0.167533 P\n0.096613 0.437753 0.752552 Se\n0.418131 0.063805 0.750679 Se\n0.936194 0.581868 0.249322 Se\n0.562246 0.903387 0.247449 Se\n0.721051 0.739733 0.754283 Se\n0.260267 0.278949 0.245717 Se\n",
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"volume": 225.54828004228517,
"volume_molar": 13.582834905905402,
"formula_full": "Cr1 Cu1 P2 Se6",
"formula_reduced": "CrCu(PSe3)2",
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"spacegroup": 5
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{
"id": "jvasp-85937",
"created_at": "2022-09-04T14:35:52.198444Z",
"updated_at": "2022-09-04T14:35:52.198463Z",
"structure_string": "Cr1 Fe1 Bi2 O6\n1.0\n4.740678 -0.013036 2.674457\n1.555575 4.478135 2.674538\n-0.018626 -0.013276 5.443043\nCr Fe Bi O\n1 1 2 6\ndirect\n0.228519 0.228520 0.228518 Cr\n0.726444 0.726441 0.726445 Fe\n0.495614 0.495614 0.495618 Bi\n-0.003751 -0.003747 -0.003751 Bi\n0.409656 0.545434 0.951368 O\n0.951367 0.409657 0.545439 O\n0.904161 0.455941 0.040607 O\n0.040604 0.904161 0.455945 O\n0.545439 0.951362 0.409659 O\n0.455943 0.040604 0.904160 O\n",
"nsites": 10,
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],
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"density_atomic": 0.08620710973296604,
"volume": 115.99971314403027,
"volume_molar": 6.9856660067297245,
"formula_full": "Cr1 Fe1 Bi2 O6",
"formula_reduced": "CrFe(BiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.78158625,
"spacegroup": 146
},
{
"id": "jvasp-86536",
"created_at": "2022-09-04T14:35:53.389634Z",
"updated_at": "2022-09-04T14:35:53.389649Z",
"structure_string": "Cr1 Fe1 Bi2 O6\n1.0\n4.740694 -0.013017 2.674547\n1.555588 4.478173 2.674644\n-0.018582 -0.013224 5.443148\nCr Fe Bi O\n1 1 2 6\ndirect\n0.228519 0.228520 0.228519 Cr\n0.726441 0.726440 0.726441 Fe\n0.495614 0.495616 0.495617 Bi\n-0.003742 -0.003739 -0.003741 Bi\n0.409666 0.545431 0.951361 O\n0.951366 0.409664 0.545433 O\n0.904163 0.455941 0.040601 O\n0.040599 0.904164 0.455944 O\n0.545434 0.951363 0.409662 O\n0.455940 0.040598 0.904166 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "Bi-Cr-Fe-O",
"density": 8.900869093512304,
"density_atomic": 0.08620526396741274,
"volume": 116.00219684705327,
"volume_molar": 6.985815578821829,
"formula_full": "Cr1 Fe1 Bi2 O6",
"formula_reduced": "CrFe(BiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.78158625,
"spacegroup": 146
},
{
"id": "jvasp-100308",
"created_at": "2022-09-04T14:36:21.585695Z",
"updated_at": "2022-09-04T14:36:21.585716Z",
"structure_string": "Cr1 Fe1 Co1 Si1\n1.0\n3.438067 -0.000000 1.984969\n1.146022 3.241441 1.984969\n-0.000000 0.000000 3.969938\nCr Fe Co Si\n1 1 1 1\ndirect\n0.250000 0.250000 0.250000 Cr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Co\n0.750000 0.750000 0.750001 Si\n",
"nsites": 4,
"nelements": 4,
"elements": [
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"Fe",
"Co",
"Si"
],
"chemical_system": "Co-Cr-Fe-Si",
"density": 7.313666580542306,
"density_atomic": 0.09041152821689931,
"volume": 44.24214565208885,
"volume_molar": 6.660810716032526,
"formula_full": "Cr1 Fe1 Co1 Si1",
"formula_reduced": "CrFeCoSi",
"formula_anonymous": "ABCD",
"energy_above_hull": 3.5965706000000006,
"spacegroup": 216
},
{
"id": "jvasp-58334",
"created_at": "2022-09-04T14:37:42.749559Z",
"updated_at": "2022-09-04T14:37:42.749583Z",
"structure_string": "Cr4 Fe1 Cu1 S8\n1.0\n5.992025 0.000000 3.459497\n1.997342 5.649336 3.459497\n0.000000 0.000000 6.918995\nCr Fe Cu S\n4 1 1 8\ndirect\n0.624235 0.624235 0.624235 Cr\n0.624235 0.624235 0.127295 Cr\n0.624235 0.127295 0.624235 Cr\n0.127294 0.624235 0.624235 Cr\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Cu\n0.871590 0.385233 0.871590 S\n0.385233 0.871590 0.871590 S\n0.871590 0.871590 0.385233 S\n0.871590 0.871590 0.871590 S\n0.383024 0.850930 0.383024 S\n0.850930 0.383024 0.383024 S\n0.383024 0.383024 0.383024 S\n0.383024 0.383024 0.850930 S\n",
"nsites": 14,
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"elements": [
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"density": 4.139711847378168,
"density_atomic": 0.05977423086928361,
"volume": 234.2146405968099,
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"formula_full": "Cr4 Fe1 Cu1 S8",
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"formula_anonymous": "ABC4D8",
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"spacegroup": 216
},
{
"id": "jvasp-116709",
"created_at": "2022-09-04T14:38:44.037269Z",
"updated_at": "2022-09-04T14:38:44.037292Z",
"structure_string": "Cr8 Fe3 Cu1 S16\n1.0\n6.886443 -0.000000 0.000000\n0.000000 9.725987 0.000000\n0.000000 -0.000000 6.886443\nCr Fe Cu S\n8 3 1 16\ndirect\n0.250000 0.748468 0.250074 Cr\n0.750000 0.251463 0.749505 Cr\n0.750000 0.251463 0.250494 Cr\n0.250000 0.748468 0.749926 Cr\n0.500074 0.501532 -0.000000 Cr\n0.999505 -0.001463 0.500000 Cr\n-0.000074 0.501532 -0.000000 Cr\n0.500494 -0.001463 0.500000 Cr\n0.250000 0.374165 0.500000 Fe\n0.750000 0.875835 -0.000000 Fe\n0.750000 0.625000 0.500000 Fe\n0.250000 0.125000 -0.000000 Cu\n0.492779 0.750659 0.500000 S\n0.983326 0.260045 -0.000000 S\n0.250000 0.989955 0.266674 S\n0.750000 0.499342 0.757221 S\n0.250000 0.989955 0.733326 S\n0.750000 0.499342 0.242779 S\n0.994115 0.245429 0.500000 S\n0.750000 0.004571 0.255884 S\n0.505884 0.245429 0.500000 S\n0.007493 0.748331 -0.000000 S\n0.750000 0.004571 0.744115 S\n0.250000 0.501670 0.242507 S\n0.516673 0.260045 -0.000000 S\n0.250000 0.501670 0.757493 S\n0.492506 0.748331 -0.000000 S\n0.007221 0.750659 0.500000 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"S"
],
"chemical_system": "Cr-Cu-Fe-S",
"density": 4.176544439615086,
"density_atomic": 0.06070639345372918,
"volume": 461.23642679155023,
"volume_molar": 9.920109592064822,
"formula_full": "Cr8 Fe3 Cu1 S16",
"formula_reduced": "Cr8Fe3CuS16",
"formula_anonymous": "AB3C8D16",
"energy_above_hull": 3.575503433928572,
"spacegroup": 115
},
{
"id": "jvasp-110265",
"created_at": "2022-09-04T14:37:52.802939Z",
"updated_at": "2022-09-04T14:37:52.802970Z",
"structure_string": "Cr3 Fe3 Ge1 As2\n1.0\n6.013119 0.000000 0.000000\n-3.006560 5.207514 0.000000\n-0.000000 -0.000000 3.712351\nCr Fe Ge As\n3 3 1 2\ndirect\n0.418723 0.418722 0.500000 Cr\n0.581277 -0.000000 0.500000 Cr\n-0.000000 0.581277 0.500000 Cr\n0.754750 0.754750 -0.000000 Fe\n0.245250 -0.000000 -0.000000 Fe\n-0.000000 0.245249 -0.000000 Fe\n0.000000 0.000000 0.500000 Ge\n0.666667 0.333333 -0.000000 As\n0.333333 0.666666 -0.000000 As\n",
"nsites": 9,
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"elements": [
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"Fe",
"Ge",
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],
"chemical_system": "As-Cr-Fe-Ge",
"density": 7.799515648843567,
"density_atomic": 0.0774217944329443,
"volume": 116.2463369122112,
"volume_molar": 7.778353374663551,
"formula_full": "Cr3 Fe3 Ge1 As2",
"formula_reduced": "Cr3Fe3GeAs2",
"formula_anonymous": "AB2C3D3",
"energy_above_hull": 3.954253127777778,
"spacegroup": 189
},
{
"id": "jvasp-43223",
"created_at": "2022-09-04T14:36:22.263177Z",
"updated_at": "2022-09-04T14:36:22.263203Z",
"structure_string": "Cr3 Fe2 Sb3 O16\n1.0\n6.039143 0.002512 0.035755\n3.007203 5.237127 0.036471\n0.083581 0.047275 8.825163\nCr Fe Sb O\n3 2 3 16\ndirect\n0.669569 0.167405 0.213185 Cr\n0.167438 0.669537 0.213188 Cr\n0.827389 0.827384 0.699410 Cr\n0.340020 0.339998 0.482717 Fe\n0.679636 0.679607 0.002570 Fe\n0.168912 0.168880 0.211334 Sb\n0.826393 0.332726 0.707646 Sb\n0.332713 0.826400 0.707661 Sb\n0.829564 0.339340 0.104605 O\n0.665479 0.665511 0.583026 O\n0.525042 0.951389 0.831059 O\n0.951398 0.525031 0.831055 O\n0.166501 0.166501 0.592736 O\n0.837828 0.837797 0.116282 O\n0.057597 0.479699 0.350603 O\n0.998059 0.998038 0.321091 O\n0.165832 0.658021 0.596499 O\n0.990622 0.990633 0.816943 O\n0.514342 0.514327 0.841576 O\n0.339026 0.339006 0.099355 O\n0.469705 0.469652 0.341461 O\n0.658029 0.165819 0.596500 O\n0.479721 0.057565 0.350605 O\n0.339380 0.829524 0.104612 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 5.290187002098184,
"density_atomic": 0.08601148961968369,
"volume": 279.0324886375135,
"volume_molar": 7.001553846617529,
"formula_full": "Cr3 Fe2 Sb3 O16",
"formula_reduced": "Cr3Fe2Sb3O16",
"formula_anonymous": "A2B3C3D16",
"energy_above_hull": 3.3705765625,
"spacegroup": 8
},
{
"id": "jvasp-113110",
"created_at": "2022-09-04T14:38:47.175311Z",
"updated_at": "2022-09-04T14:38:47.175339Z",
"structure_string": "Cr4 Fe2 Se2 S6\n1.0\n6.086377 -0.041692 -3.480346\n-2.056908 5.737444 -3.465458\n-0.000077 0.041692 7.011191\nCr Fe Se S\n4 2 2 6\ndirect\n0.246495 0.495523 0.750972 Cr\n0.744551 0.495523 0.249027 Cr\n0.748043 0.486284 0.738238 Cr\n0.748044 0.009804 0.261760 Cr\n0.396562 0.896562 0.499999 Fe\n0.117138 0.117138 -0.000000 Fe\n0.997870 0.752714 0.245155 Se\n0.507559 0.752714 0.754843 Se\n0.503585 0.736608 0.233023 S\n0.503585 0.270562 0.766976 S\n0.513017 0.252614 0.260402 S\n0.992212 0.252614 0.739597 S\n0.990668 0.259878 0.269210 S\n0.990667 0.721456 0.730788 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.53341904439461,
"density_atomic": 0.05704795912618427,
"volume": 245.40755207444718,
"volume_molar": 10.55627730113822,
"formula_full": "Cr4 Fe2 Se2 S6",
"formula_reduced": "Cr2FeSeS3",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 3.1965933809523808,
"spacegroup": 44
},
{
"id": "jvasp-103496",
"created_at": "2022-09-04T14:38:39.880559Z",
"updated_at": "2022-09-04T14:38:39.880626Z",
"structure_string": "Cr3 Fe3 Si1 As2\n1.0\n6.013255 -0.000000 0.000000\n-3.006627 5.207633 -0.000000\n0.000000 -0.000000 3.636886\nCr Fe Si As\n3 3 1 2\ndirect\n0.411389 0.411388 0.500001 Cr\n0.588612 0.000000 0.500001 Cr\n-0.000000 0.588611 0.500001 Cr\n0.758246 0.758246 0.000000 Fe\n0.241754 0.000000 0.000000 Fe\n-0.000000 0.241754 0.000000 Fe\n0.000000 0.000000 0.500001 Si\n0.666667 0.333333 0.000000 As\n0.333333 0.666667 0.000000 As\n",
"nsites": 9,
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"density_atomic": 0.07902469528260082,
"volume": 113.88844927291437,
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"formula_full": "Cr3 Fe3 Si1 As2",
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},
{
"id": "jvasp-113108",
"created_at": "2022-09-04T14:38:47.127816Z",
"updated_at": "2022-09-04T14:38:47.127842Z",
"structure_string": "Cr4 Ga1 Cu1 S8\n1.0\n6.098640 -0.000000 3.521051\n2.032880 5.749853 3.521051\n-0.000000 -0.000000 7.042103\nCr Ga Cu S\n4 1 1 8\ndirect\n0.636312 0.121230 0.121230 Cr\n0.121230 0.636311 0.121230 Cr\n0.121230 0.121230 0.636311 Cr\n0.121230 0.121230 0.121230 Cr\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Cu\n0.349667 0.883444 0.883444 S\n0.883444 0.349667 0.883444 S\n0.883445 0.883444 0.349666 S\n0.883445 0.883444 0.883444 S\n0.904037 0.365320 0.365320 S\n0.365321 0.904037 0.365320 S\n0.365321 0.365320 0.904037 S\n0.365321 0.365320 0.365320 S\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.05669384645295441,
"volume": 246.94038023363711,
"volume_molar": 10.622212350677746,
"formula_full": "Cr4 Ga1 Cu1 S8",
"formula_reduced": "Cr4GaCuS8",
"formula_anonymous": "ABC4D8",
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"spacegroup": 216
},
{
"id": "jvasp-106104",
"created_at": "2022-09-04T14:36:17.078759Z",
"updated_at": "2022-09-04T14:36:17.078790Z",
"structure_string": "Cr3 Ga1 Fe3 As2\n1.0\n3.787247 0.000000 0.000000\n0.000000 5.207752 -3.007708\n0.000000 0.000854 6.013860\nCr Ga Fe As\n3 1 3 2\ndirect\n0.500000 0.575933 -0.000000 Cr\n0.500000 0.424095 0.424120 Cr\n0.500000 0.999974 0.575878 Cr\n0.500000 0.000023 -0.000000 Ga\n0.000000 0.242517 -0.000000 Fe\n0.000000 0.757476 0.757497 Fe\n0.000000 0.999978 0.242502 Fe\n0.000000 0.333314 0.666666 As\n0.000000 0.666648 0.333333 As\n",
"nsites": 9,
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"elements": [
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],
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"density_atomic": 0.0758716718924727,
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"formula_full": "Cr3 Ga1 Fe3 As2",
"formula_reduced": "Cr3GaFe3As2",
"formula_anonymous": "AB2C3D3",
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"spacegroup": 189
}
]
}