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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=energy_above_hull&page=3509",
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"results": [
{
"id": "jvasp-112615",
"created_at": "2022-09-04T14:38:41.812433Z",
"updated_at": "2022-09-04T14:38:41.812449Z",
"structure_string": "Zr2 Ti1 Pb3 O9\n1.0\n9.147398 -0.028302 0.051510\n-7.301320 5.510574 0.051510\n-0.007504 -0.022286 4.229672\nZr Ti Pb O\n2 1 3 9\ndirect\n0.354975 0.686506 0.030490 Zr\n0.686506 0.354976 0.030490 Zr\n0.017955 0.017955 0.051471 Ti\n0.205797 0.890116 0.584577 Pb\n0.535852 0.535852 0.593532 Pb\n0.890118 0.205797 0.584577 Pb\n0.328668 0.169501 0.972358 O\n0.691285 0.850049 0.972151 O\n0.998775 0.486595 0.978776 O\n0.486595 0.998773 0.978776 O\n0.850050 0.691284 0.972151 O\n0.169502 0.328667 0.972358 O\n0.652287 0.332825 0.506231 O\n0.009145 0.009145 0.476166 O\n0.332825 0.652286 0.506231 O\n",
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"elements": [
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],
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"density_atomic": 0.07063682631159993,
"volume": 212.35382141647426,
"volume_molar": 8.52549735662607,
"formula_full": "Zr2 Ti1 Pb3 O9",
"formula_reduced": "Zr2Ti(PbO3)3",
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{
"id": "jvasp-52320",
"created_at": "2022-09-04T14:36:50.239408Z",
"updated_at": "2022-09-04T14:36:50.239428Z",
"structure_string": "Ce4 Th1 O9\n1.0\n5.522676 -2.761337 -2.797766\n0.000000 0.000000 5.595532\n-2.761337 -5.522676 -2.797766\nCe Th O\n4 1 9\ndirect\n0.999163 0.985787 0.020250 Ce\n0.420250 0.634462 0.800838 Ce\n0.200838 0.766374 0.379750 Ce\n0.779750 0.213376 0.599163 Ce\n0.600000 0.400000 0.200000 Th\n0.100000 0.649999 0.700001 O\n0.316283 0.952772 0.099913 O\n0.700088 0.563508 0.916284 O\n0.468873 0.247478 0.520525 O\n0.731128 0.058080 0.879476 O\n0.499913 0.747140 0.483718 O\n0.279475 0.421395 0.068873 O\n0.920526 0.873046 0.331127 O\n0.883718 0.336578 0.300088 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Th",
"O"
],
"chemical_system": "Ce-O-Th",
"density": 7.289619606784452,
"density_atomic": 0.06562624742699603,
"volume": 213.32927828265485,
"volume_molar": 9.17642101462399,
"formula_full": "Ce4 Th1 O9",
"formula_reduced": "Ce4ThO9",
"formula_anonymous": "AB4C9",
"energy_above_hull": 2.712999221428572,
"spacegroup": 82
},
{
"id": "jvasp-110210",
"created_at": "2022-09-04T14:38:18.782403Z",
"updated_at": "2022-09-04T14:38:18.782431Z",
"structure_string": "Mn2 Sb2 Pt1 Au1\n1.0\n4.295295 0.003718 6.509067\n1.956853 3.823650 6.509067\n0.006073 0.003718 7.798556\nMn Sb Pt Au\n2 2 1 1\ndirect\n0.747133 0.747135 0.747135 Mn\n0.252361 0.252362 0.252362 Mn\n0.997114 0.997116 0.997116 Sb\n0.503519 0.503520 0.503520 Sb\n0.626038 0.626039 0.626039 Pt\n0.123830 0.123830 0.123830 Au\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Mn",
"Sb",
"Pt",
"Au"
],
"chemical_system": "Au-Mn-Pt-Sb",
"density": 9.684507958694468,
"density_atomic": 0.04694216770680006,
"volume": 127.81684981988673,
"volume_molar": 12.828851018585642,
"formula_full": "Mn2 Sb2 Pt1 Au1",
"formula_reduced": "Mn2Sb2PtAu",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 2.713067608793104,
"spacegroup": 160
},
{
"id": "jvasp-101034",
"created_at": "2022-09-04T14:36:47.428590Z",
"updated_at": "2022-09-04T14:36:47.428600Z",
"structure_string": "Ti3 In1\n1.0\n4.147418 -0.000000 0.000000\n0.000000 4.147418 0.000000\n-0.000000 -0.000000 4.147418\nTi In\n3 1\ndirect\n-0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 -0.000000 Ti\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ti",
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],
"chemical_system": "In-Ti",
"density": 6.015062086767121,
"density_atomic": 0.056069484951445564,
"volume": 71.34005249850031,
"volume_molar": 10.740495949293964,
"formula_full": "Ti3 In1",
"formula_reduced": "Ti3In",
"formula_anonymous": "AB3",
"energy_above_hull": 2.7131462425,
"spacegroup": 221
},
{
"id": "jvasp-46292",
"created_at": "2022-09-04T14:38:11.876647Z",
"updated_at": "2022-09-04T14:38:11.876677Z",
"structure_string": "Li2 Mn2 B2 O6\n1.0\n5.161043 -0.003019 -0.028621\n-2.539287 4.535444 0.015874\n-2.391102 -1.364656 5.267420\nLi Mn B O\n2 2 2 6\ndirect\n0.445351 0.376928 0.680356 Li\n0.554647 0.623070 0.319644 Li\n0.160716 0.747990 0.763994 Mn\n0.839282 0.252008 0.236006 Mn\n0.813763 0.075102 0.739883 B\n0.186235 0.924896 0.260116 B\n0.047997 0.311501 0.686783 O\n0.620447 0.127054 0.821647 O\n0.759997 0.787578 0.702415 O\n0.240001 0.212420 0.297584 O\n0.379551 0.872944 0.178353 O\n0.952001 0.688497 0.313216 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.2597261488576432,
"density_atomic": 0.09759291659725769,
"volume": 122.95974357976299,
"volume_molar": 6.170674030423658,
"formula_full": "Li2 Mn2 B2 O6",
"formula_reduced": "LiMnBO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 2.713261720785441,
"spacegroup": 2
},
{
"id": "jvasp-90545",
"created_at": "2022-09-04T14:36:15.747787Z",
"updated_at": "2022-09-04T14:36:15.747803Z",
"structure_string": "Ti6 In2\n1.0\n0.000000 0.000000 -4.787026\n-2.942525 -5.096785 -0.000000\n-2.942525 5.096785 0.000000\nTi In\n6 2\ndirect\n0.750001 0.164221 0.328379 Ti\n0.750001 0.164200 0.835801 Ti\n0.750001 0.671623 0.835781 Ti\n0.250000 0.835781 0.671623 Ti\n0.250000 0.835801 0.164200 Ti\n0.250000 0.328379 0.164221 Ti\n0.750001 0.666685 0.333316 In\n0.250000 0.333316 0.666685 In\n",
"nsites": 8,
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"elements": [
"Ti",
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"chemical_system": "In-Ti",
"density": 5.97711039910755,
"density_atomic": 0.0557157177667657,
"volume": 143.5860529247634,
"volume_molar": 10.808692773571686,
"formula_full": "Ti6 In2",
"formula_reduced": "Ti3In",
"formula_anonymous": "AB3",
"energy_above_hull": 2.7132787425,
"spacegroup": 194
},
{
"id": "jvasp-39955",
"created_at": "2022-09-04T14:37:52.539439Z",
"updated_at": "2022-09-04T14:37:52.539459Z",
"structure_string": "Ti6 In2\n1.0\n2.942578 -5.096695 -0.000000\n2.942578 5.096695 -0.000000\n0.000000 0.000000 4.787008\nTi In\n6 2\ndirect\n0.164193 0.835808 0.750000 Ti\n0.671617 0.835808 0.750000 Ti\n0.164192 0.328384 0.750000 Ti\n0.835808 0.164193 0.250000 Ti\n0.328384 0.164192 0.250000 Ti\n0.835808 0.671617 0.250000 Ti\n0.333334 0.666667 0.250000 In\n0.666667 0.333334 0.750000 In\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"In"
],
"chemical_system": "In-Ti",
"density": 5.977130762783123,
"density_atomic": 0.05571590758705093,
"volume": 143.58556373690482,
"volume_molar": 10.808655949094906,
"formula_full": "Ti6 In2",
"formula_reduced": "Ti3In",
"formula_anonymous": "AB3",
"energy_above_hull": 2.7132787425,
"spacegroup": 194
},
{
"id": "jvasp-107279",
"created_at": "2022-09-04T14:36:48.481636Z",
"updated_at": "2022-09-04T14:36:48.481656Z",
"structure_string": "Ti2 V1 Se4\n1.0\n6.238595 -0.028003 3.101603\n5.247458 3.374172 3.101603\n0.008596 0.002504 6.408990\nTi V Se\n2 1 4\ndirect\n-0.000396 -0.000399 0.999796 Ti\n0.252321 0.252319 0.700562 Ti\n0.747516 0.747516 0.299738 V\n0.111273 0.111271 0.545822 Se\n0.890095 0.890095 0.448614 Se\n0.363830 0.363827 0.971100 Se\n0.635366 0.635366 0.034365 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"V",
"Se"
],
"chemical_system": "Se-Ti-V",
"density": 5.657509998007311,
"density_atomic": 0.05156416401097244,
"volume": 135.75319476740583,
"volume_molar": 11.678926392985906,
"formula_full": "Ti2 V1 Se4",
"formula_reduced": "Ti2VSe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.7132920476190474,
"spacegroup": 8
},
{
"id": "jvasp-69630",
"created_at": "2022-09-04T14:36:16.695925Z",
"updated_at": "2022-09-04T14:36:16.695944Z",
"structure_string": "Mn1 Be1 P1\n1.0\n1.345780 -2.330960 0.000000\n1.345780 2.330960 -0.000000\n0.000000 -0.000000 5.390968\nMn Be P\n1 1 1\ndirect\n0.333333 0.666667 0.658112 Mn\n0.000000 0.000000 0.987202 Be\n0.666667 0.333333 0.354687 P\n",
"nsites": 3,
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"elements": [
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"Be",
"P"
],
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"density": 4.660359692641236,
"density_atomic": 0.08869836497604829,
"volume": 33.82249493336328,
"volume_molar": 6.7894608447700175,
"formula_full": "Mn1 Be1 P1",
"formula_reduced": "MnBeP",
"formula_anonymous": "ABC",
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"spacegroup": 156
},
{
"id": "jvasp-65661",
"created_at": "2022-09-04T14:36:11.477226Z",
"updated_at": "2022-09-04T14:36:11.477251Z",
"structure_string": "Ba1 Ni1 Ru2\n1.0\n-2.054857 2.054857 4.396090\n2.054857 -2.054857 4.396090\n2.054857 2.054857 -4.396090\nBa Ni Ru\n1 1 2\ndirect\n0.250000 0.750001 0.500001 Ba\n0.750001 0.250000 0.500001 Ni\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.000000 Ru\n",
"nsites": 4,
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],
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"density": 8.904660922610596,
"density_atomic": 0.053872882903035234,
"volume": 74.24885739267978,
"volume_molar": 11.178426762197105,
"formula_full": "Ba1 Ni1 Ru2",
"formula_reduced": "BaNiRu2",
"formula_anonymous": "ABC2",
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"spacegroup": 139
},
{
"id": "jvasp-112723",
"created_at": "2022-09-04T14:38:42.547739Z",
"updated_at": "2022-09-04T14:38:42.547764Z",
"structure_string": "Ba6 Sc2 N6\n1.0\n8.344056 -0.000000 0.000000\n-4.172022 7.226143 0.000000\n-0.000000 -0.000000 5.754069\nBa Sc N\n6 2 6\ndirect\n0.921789 0.647182 0.250000 Ba\n0.725393 0.078211 0.250000 Ba\n0.352820 0.274608 0.250000 Ba\n0.078212 0.352818 0.750000 Ba\n0.274608 0.921789 0.750000 Ba\n0.647180 0.725391 0.750000 Ba\n0.666667 0.333333 0.750000 Sc\n0.333333 0.666666 0.250000 Sc\n0.886133 0.599707 0.750000 N\n0.713576 0.113867 0.750000 N\n0.400295 0.286428 0.750000 N\n0.113867 0.400293 0.250000 N\n0.286424 0.886133 0.250000 N\n0.599705 0.713572 0.250000 N\n",
"nsites": 14,
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],
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"volume": 346.94355741805816,
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"formula_full": "Ba6 Sc2 N6",
"formula_reduced": "Ba3ScN3",
"formula_anonymous": "AB3C3",
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"spacegroup": 176
},
{
"id": "jvasp-14733",
"created_at": "2022-09-04T14:36:53.162421Z",
"updated_at": "2022-09-04T14:36:53.162451Z",
"structure_string": "U2 Al4\n1.0\n4.747929 -0.000000 2.741218\n1.582643 4.476391 2.741218\n-0.000000 -0.000000 5.482436\nU Al\n2 4\ndirect\n0.875000 0.875000 0.875002 U\n0.125000 0.125000 0.125000 U\n0.500000 0.500000 0.500001 Al\n0.500000 0.500000 0.000001 Al\n-0.000000 0.500000 0.500001 Al\n0.500000 0.000000 0.500000 Al\n",
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"formula_full": "U2 Al4",
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}
]
}