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{
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{
"id": "jvasp-69131",
"created_at": "2022-09-04T14:36:05.180034Z",
"updated_at": "2022-09-04T14:36:05.180056Z",
"structure_string": "Ba1 Sr1 Ir2\n1.0\n4.831597 0.000000 0.000000\n0.000000 4.831597 -0.000000\n0.000000 0.000000 4.223161\nBa Sr Ir\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Ir\n0.000000 0.500000 0.000000 Ir\n",
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"density_atomic": 0.040573357445559136,
"volume": 98.58686221289805,
"volume_molar": 14.842599033319928,
"formula_full": "Ba1 Sr1 Ir2",
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{
"id": "jvasp-94884",
"created_at": "2022-09-04T14:35:55.880447Z",
"updated_at": "2022-09-04T14:35:55.880473Z",
"structure_string": "Cr3 Te4\n1.0\n0.000000 3.994233 -0.000000\n0.024586 -0.000000 6.948019\n6.204959 -1.997116 -3.340092\nCr Te\n3 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.740658 0.720571 0.481317 Cr\n0.259341 0.279430 0.518684 Cr\n0.632672 0.972490 0.265345 Te\n0.367327 0.027511 0.734656 Te\n0.880294 0.547133 0.760591 Te\n0.119705 0.452867 0.239410 Te\n",
"nsites": 7,
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"elements": [
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"Te"
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"chemical_system": "Cr-Te",
"density": 6.413819006252052,
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"volume": 172.52806862752226,
"volume_molar": 14.842690204655414,
"formula_full": "Cr3 Te4",
"formula_reduced": "Cr3Te4",
"formula_anonymous": "A3B4",
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"spacegroup": 12
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{
"id": "jvasp-56907",
"created_at": "2022-09-04T14:37:07.538345Z",
"updated_at": "2022-09-04T14:37:07.538368Z",
"structure_string": "Tm2 Zr2 Sb2\n1.0\n4.117006 -0.000000 -1.039425\n-0.262424 4.108634 -1.039425\n0.015424 0.016440 8.734222\nTm Zr Sb\n2 2 2\ndirect\n0.324466 0.324466 0.648932 Tm\n0.675535 0.675533 0.351069 Tm\n0.500001 -0.000000 0.000000 Zr\n0.000000 0.500000 0.000000 Zr\n0.136304 0.136304 0.272609 Sb\n0.863697 0.863695 0.727392 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Zr",
"Sb"
],
"chemical_system": "Sb-Tm-Zr",
"density": 8.576949650060056,
"density_atomic": 0.04057276931252696,
"volume": 147.88243695624402,
"volume_molar": 14.842814188038792,
"formula_full": "Tm2 Zr2 Sb2",
"formula_reduced": "TmZrSb",
"formula_anonymous": "ABC",
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"spacegroup": 139
},
{
"id": "jvasp-10969",
"created_at": "2022-09-04T14:37:12.043369Z",
"updated_at": "2022-09-04T14:37:12.043388Z",
"structure_string": "K2 Th2 Cu2 S6\n1.0\n4.085172 0.000000 0.000000\n-2.042586 6.850014 -0.000000\n0.000000 0.000000 10.569499\nK Th Cu S\n2 2 2 6\ndirect\n0.744033 0.488067 0.250000 K\n0.255965 0.511932 0.750000 K\n0.000000 0.000000 0.000000 Th\n0.000000 0.000000 0.500000 Th\n0.466742 0.933486 0.250000 Cu\n0.533256 0.066513 0.750000 Cu\n0.629415 0.258831 0.932799 S\n0.370583 0.741168 0.067201 S\n0.933667 0.867337 0.750000 S\n0.066331 0.132662 0.250000 S\n0.370583 0.741168 0.432799 S\n0.629415 0.258831 0.567201 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Th",
"Cu",
"S"
],
"chemical_system": "Cu-K-S-Th",
"density": 4.83811916029676,
"density_atomic": 0.04057187122622847,
"volume": 295.77142087157097,
"volume_molar": 14.843142743948352,
"formula_full": "K2 Th2 Cu2 S6",
"formula_reduced": "KThCuS3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 1.159505675,
"spacegroup": 63
},
{
"id": "jvasp-120506",
"created_at": "2022-09-04T14:38:52.924678Z",
"updated_at": "2022-09-04T14:38:52.924713Z",
"structure_string": "Sb4 Te4 Pt4\n1.0\n6.662989 -0.000000 0.000000\n0.000000 6.662989 0.000000\n0.000000 0.000000 6.662989\nSb Te Pt\n4 4 4\ndirect\n0.127157 0.872843 0.372843 Sb\n0.872843 0.372843 0.127157 Sb\n0.372843 0.127157 0.872843 Sb\n0.627157 0.627157 0.627157 Sb\n0.872690 0.127310 0.627310 Te\n0.127310 0.627310 0.872690 Te\n0.627310 0.872690 0.127310 Te\n0.372690 0.372690 0.372690 Te\n0.506073 0.493927 0.993927 Pt\n0.493927 0.993927 0.506073 Pt\n0.993927 0.506073 0.493927 Pt\n0.006073 0.006073 0.006073 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sb",
"Te",
"Pt"
],
"chemical_system": "Pt-Sb-Te",
"density": 9.979731283300982,
"density_atomic": 0.04056709949225301,
"volume": 295.8062111956416,
"volume_molar": 14.844888679187015,
"formula_full": "Sb4 Te4 Pt4",
"formula_reduced": "SbTePt",
"formula_anonymous": "ABC",
"energy_above_hull": 1.3931050888888894,
"spacegroup": 198
},
{
"id": "jvasp-65426",
"created_at": "2022-09-04T14:35:49.268042Z",
"updated_at": "2022-09-04T14:35:49.268064Z",
"structure_string": "Ba1 Mg2 Fe1\n1.0\n3.353413 0.000000 -0.000000\n-0.000000 3.353413 0.000000\n0.000000 0.000000 8.768309\nBa Mg Fe\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.669538 Mg\n0.000000 0.000000 0.330463 Mg\n0.500000 0.500000 0.500000 Fe\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"Fe"
],
"chemical_system": "Ba-Fe-Mg",
"density": 4.071768982919957,
"density_atomic": 0.0405667352670089,
"volume": 98.60295568948631,
"volume_molar": 14.845021962853234,
"formula_full": "Ba1 Mg2 Fe1",
"formula_reduced": "BaMg2Fe",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.6156210783333335,
"spacegroup": 123
},
{
"id": "jvasp-35279",
"created_at": "2022-09-04T14:37:30.808965Z",
"updated_at": "2022-09-04T14:37:30.808985Z",
"structure_string": "Pr2 Sc2 Si2\n1.0\n4.311350 0.000000 0.000000\n0.000000 4.311350 -0.000000\n-2.155675 -2.155675 7.957097\nPr Sc Si\n2 2 2\ndirect\n0.323545 0.323545 0.647089 Pr\n0.676456 0.676456 0.352911 Pr\n0.000000 0.500000 0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.121196 0.121196 0.242391 Si\n0.878806 0.878806 0.757610 Si\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pr",
"Sc",
"Si"
],
"chemical_system": "Pr-Sc-Si",
"density": 4.8040582654671224,
"density_atomic": 0.040566733268336035,
"volume": 147.9044408212983,
"volume_molar": 14.845022694249138,
"formula_full": "Pr2 Sc2 Si2",
"formula_reduced": "PrScSi",
"formula_anonymous": "ABC",
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"spacegroup": 139
},
{
"id": "jvasp-115388",
"created_at": "2022-09-04T14:38:45.727682Z",
"updated_at": "2022-09-04T14:38:45.727691Z",
"structure_string": "Pb1 S2\n1.0\n3.999269 -0.005380 -0.479650\n1.585169 -6.746110 -2.071832\n0.000594 -2.209592 -3.358530\nPb S\n1 2\ndirect\n0.049778 0.918641 0.854614 Pb\n0.508206 0.231335 -0.000279 S\n0.592062 0.606144 0.708556 S\n",
"nsites": 3,
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"elements": [
"Pb",
"S"
],
"chemical_system": "Pb-S",
"density": 6.092464736556634,
"density_atomic": 0.04056648387376207,
"volume": 73.95267505400844,
"volume_molar": 14.845113958459311,
"formula_full": "Pb1 S2",
"formula_reduced": "PbS2",
"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-94731",
"created_at": "2022-09-04T14:35:41.445406Z",
"updated_at": "2022-09-04T14:35:41.445427Z",
"structure_string": "Li1 Ca1 Mg6\n1.0\n6.708491 0.147425 0.000000\n-3.226572 5.588586 0.000000\n0.000000 0.000000 5.194372\nLi Ca Mg\n1 1 6\ndirect\n0.182400 0.841200 0.250000 Li\n0.147372 0.323686 0.250000 Ca\n0.650698 0.324785 0.250000 Mg\n0.650698 0.825914 0.250000 Mg\n0.345213 0.167908 0.750000 Mg\n0.345213 0.677307 0.750000 Mg\n0.818230 0.159116 0.750000 Mg\n0.860179 0.680091 0.750000 Mg\n",
"nsites": 8,
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"elements": [
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"Ca",
"Mg"
],
"chemical_system": "Ca-Li-Mg",
"density": 1.6237945877234747,
"density_atomic": 0.040565290257045666,
"volume": 197.2129362148593,
"volume_molar": 14.845550769734805,
"formula_full": "Li1 Ca1 Mg6",
"formula_reduced": "LiCaMg6",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.0,
"spacegroup": 38
},
{
"id": "jvasp-20610",
"created_at": "2022-09-04T14:38:13.638328Z",
"updated_at": "2022-09-04T14:38:13.638350Z",
"structure_string": "Sn1 As1\n1.0\n3.564495 0.000000 2.057962\n1.188165 3.360638 2.057962\n0.000000 0.000000 4.115924\nSn As\n1 1\ndirect\n0.499999 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 As\n",
"nsites": 2,
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"elements": [
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"As"
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"chemical_system": "As-Sn",
"density": 6.521360985110662,
"density_atomic": 0.04056419903846317,
"volume": 49.30456036130752,
"volume_molar": 14.84595013028552,
"formula_full": "Sn1 As1",
"formula_reduced": "SnAs",
"formula_anonymous": "AB",
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"spacegroup": 225
},
{
"id": "jvasp-115443",
"created_at": "2022-09-04T14:38:47.023596Z",
"updated_at": "2022-09-04T14:38:47.023612Z",
"structure_string": "Ca1 Au1 N1\n1.0\n5.619579 2.444263 0.000000\n2.003623 4.185024 0.000000\n0.000000 0.000000 3.971973\nCa Au N\n1 1 1\ndirect\n-0.044384 -0.087080 0.000000 Ca\n0.455604 -0.086977 0.000000 Au\n-0.044390 0.412911 0.000000 N\n",
"nsites": 3,
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],
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"density": 5.6364989142660065,
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"volume": 73.96088356175835,
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"formula_full": "Ca1 Au1 N1",
"formula_reduced": "CaAuN",
"formula_anonymous": "ABC",
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"spacegroup": 47
},
{
"id": "jvasp-106256",
"created_at": "2022-09-04T14:37:47.673586Z",
"updated_at": "2022-09-04T14:37:47.673615Z",
"structure_string": "Yb1 La1 Au2\n1.0\n4.491086 0.000000 2.592929\n1.497029 4.234237 2.592929\n0.000000 0.000000 5.185860\nYb La Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 La\n0.750001 0.750001 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
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"elements": [
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],
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"density": 11.885892433142242,
"density_atomic": 0.04056137500363942,
"volume": 98.61598625887547,
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"formula_full": "Yb1 La1 Au2",
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"formula_anonymous": "ABC2",
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}
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