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{
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{
"id": "jvasp-94860",
"created_at": "2022-09-04T14:36:32.217566Z",
"updated_at": "2022-09-04T14:36:32.217594Z",
"structure_string": "Tl2 Pd3 S2\n1.0\n5.109617 -0.005178 2.880149\n1.680327 4.825424 2.880149\n-0.007294 -0.005178 5.865441\nTl Pd S\n2 3 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500001 0.499999 0.500000 Tl\n0.000000 -0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.500000 -0.000000 0.000000 Pd\n0.719671 0.719669 0.719670 S\n0.280331 0.280330 0.280330 S\n",
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"elements": [
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],
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"formula_full": "Tl2 Pd3 S2",
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{
"id": "jvasp-43815",
"created_at": "2022-09-04T14:36:11.300804Z",
"updated_at": "2022-09-04T14:36:11.300833Z",
"structure_string": "Fe4 O4 F6\n1.0\n-4.919698 -0.007216 0.002965\n2.452981 4.745094 0.044081\n-0.000598 -2.272145 -6.439188\nFe O F\n4 4 6\ndirect\n0.313705 0.102287 0.120309 Fe\n0.711878 0.903435 0.386150 Fe\n0.289538 0.102284 0.620307 Fe\n0.692500 0.903423 0.886148 Fe\n0.546322 0.915334 0.145941 O\n0.869957 0.915327 0.645942 O\n0.123450 0.084491 0.357350 O\n0.461994 0.084485 0.857349 O\n0.051775 0.262134 0.035603 F\n0.711338 0.262144 0.535608 F\n0.648067 0.519570 0.253783 F\n0.372428 0.519553 0.753785 F\n0.307923 0.732033 0.450774 F\n0.925044 0.732023 0.950774 F\n",
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"volume": 149.69592574544,
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"formula_full": "Fe4 O4 F6",
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"spacegroup": 9
},
{
"id": "jvasp-98053",
"created_at": "2022-09-04T14:36:07.627986Z",
"updated_at": "2022-09-04T14:36:07.627997Z",
"structure_string": "Bi2 Pd3 S2\n1.0\n5.172403 -0.063530 2.497890\n1.541224 4.937856 2.497890\n-0.087503 -0.063530 5.743305\nBi Pd S\n2 3 2\ndirect\n0.000000 0.000000 0.000000 Bi\n0.499999 0.500000 0.500000 Bi\n-0.000001 0.500000 -0.000000 Pd\n0.500000 -0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.718347 0.718348 0.718348 S\n0.281652 0.281652 0.281652 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Pd",
"S"
],
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"density": 8.935551653189723,
"density_atomic": 0.04700538751524132,
"volume": 148.9190999165846,
"volume_molar": 12.811596879288238,
"formula_full": "Bi2 Pd3 S2",
"formula_reduced": "Bi2Pd3S2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.6785351,
"spacegroup": 166
},
{
"id": "jvasp-15223",
"created_at": "2022-09-04T14:36:20.317493Z",
"updated_at": "2022-09-04T14:36:20.317524Z",
"structure_string": "Dy2 Al3 Si2\n1.0\n4.056778 0.000000 0.000000\n-2.028389 5.014205 -0.971042\n0.000000 0.001302 6.643514\nDy Al Si\n2 3 2\ndirect\n0.380529 0.761056 0.678519 Dy\n0.619472 0.238944 0.321481 Dy\n0.694765 0.389530 0.866249 Al\n0.000000 0.000000 0.000000 Al\n0.305236 0.610471 0.133751 Al\n0.906322 0.812644 0.361006 Si\n0.093678 0.187357 0.638994 Si\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Dy",
"Al",
"Si"
],
"chemical_system": "Al-Dy-Si",
"density": 5.678087448243887,
"density_atomic": 0.05179649527634831,
"volume": 135.14427882915837,
"volume_molar": 11.626541000255425,
"formula_full": "Dy2 Al3 Si2",
"formula_reduced": "Dy2Al3Si2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.2286240857142854,
"spacegroup": 12
},
{
"id": "jvasp-18555",
"created_at": "2022-09-04T14:36:22.522190Z",
"updated_at": "2022-09-04T14:36:22.522215Z",
"structure_string": "Y2 B3 C2\n1.0\n3.293855 0.000000 -0.814789\n0.000000 3.650218 0.000000\n-0.002190 0.000000 7.056390\nY B C\n2 3 2\ndirect\n0.364454 0.500000 0.728908 Y\n0.635547 0.500000 0.271092 Y\n0.217174 0.000000 0.434347 B\n0.000000 0.000000 0.000000 B\n0.782827 0.000000 0.565653 B\n0.104986 0.000000 0.209971 C\n0.895015 0.000000 0.790029 C\n",
"nsites": 7,
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"elements": [
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"B",
"C"
],
"chemical_system": "B-C-Y",
"density": 4.5854929780016604,
"density_atomic": 0.08251359852724056,
"volume": 84.83450152387985,
"volume_molar": 7.2983615640177,
"formula_full": "Y2 B3 C2",
"formula_reduced": "Y2B3C2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 5.0169226642857145,
"spacegroup": 65
},
{
"id": "jvasp-86397",
"created_at": "2022-09-04T14:36:17.050256Z",
"updated_at": "2022-09-04T14:36:17.050280Z",
"structure_string": "Tb2 Al3 Si2\n1.0\n4.070192 -0.000000 -0.000000\n-2.035097 5.034680 -0.989154\n-0.000000 0.001427 6.663221\nTb Al Si\n2 3 2\ndirect\n0.380357 0.760716 0.678563 Tb\n0.619642 0.239285 0.321438 Tb\n0.694581 0.389162 0.866200 Al\n0.000000 0.000000 0.000000 Al\n0.305418 0.610839 0.133800 Al\n0.906700 0.813404 0.360613 Si\n0.093299 0.186597 0.639387 Si\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Al",
"Si"
],
"chemical_system": "Al-Si-Tb",
"density": 5.532724970796195,
"density_atomic": 0.051263562137342525,
"volume": 136.54923123067383,
"volume_molar": 11.747409873441512,
"formula_full": "Tb2 Al3 Si2",
"formula_reduced": "Tb2Al3Si2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.234917485714285,
"spacegroup": 12
},
{
"id": "jvasp-54875",
"created_at": "2022-09-04T14:37:07.270473Z",
"updated_at": "2022-09-04T14:37:07.270482Z",
"structure_string": "Li4 Nd4 Si6\n1.0\n4.296326 -0.000000 -1.021516\n0.000000 6.823906 0.000000\n-0.002697 0.000000 9.534235\nLi Nd Si\n4 4 6\ndirect\n0.188553 0.061380 0.377106 Li\n0.188553 0.438620 0.377106 Li\n0.811448 0.938620 0.622894 Li\n0.811448 0.561381 0.622894 Li\n0.341650 0.250000 0.683303 Nd\n0.658350 0.750000 0.316697 Nd\n0.552071 0.250000 0.104140 Nd\n0.447930 0.750000 0.895860 Nd\n0.719945 0.250000 0.439888 Si\n0.280055 0.750000 0.560112 Si\n0.058499 0.926458 0.117000 Si\n0.941501 0.073542 0.883000 Si\n0.941501 0.426458 0.883000 Si\n0.058499 0.573543 0.117000 Si\n",
"nsites": 14,
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"elements": [
"Li",
"Nd",
"Si"
],
"chemical_system": "Li-Nd-Si",
"density": 4.593876471728838,
"density_atomic": 0.050088858070739685,
"volume": 279.5032775598123,
"volume_molar": 12.022914859618137,
"formula_full": "Li4 Nd4 Si6",
"formula_reduced": "Li2Nd2Si3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.2026912571428565,
"spacegroup": 63
},
{
"id": "jvasp-24630",
"created_at": "2022-09-04T14:37:18.607856Z",
"updated_at": "2022-09-04T14:37:18.607874Z",
"structure_string": "Hg6 Te4 Br4\n1.0\n7.917520 0.000000 -2.799266\n-3.958760 6.856773 -2.799266\n-0.000000 0.000000 8.397798\nHg Te Br\n6 4 4\ndirect\n0.750000 0.940242 0.190242 Hg\n0.309758 0.250000 0.559757 Hg\n0.559758 0.309757 0.250000 Hg\n0.190243 0.750000 0.940242 Hg\n0.940242 0.190243 0.750000 Hg\n0.250000 0.559757 0.309757 Hg\n0.941763 0.500000 -0.000001 Te\n0.500000 -0.000000 0.941763 Te\n0.558237 0.558237 0.558237 Te\n-0.000000 0.941762 0.499999 Te\n0.468120 0.500000 -0.000001 Br\n0.500000 -0.000000 0.468120 Br\n-0.000000 0.468120 0.500000 Br\n0.031880 0.031880 0.031880 Br\n",
"nsites": 14,
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"elements": [
"Hg",
"Te",
"Br"
],
"chemical_system": "Br-Hg-Te",
"density": 7.406804281715406,
"density_atomic": 0.03070815122590451,
"volume": 455.90501026939074,
"volume_molar": 19.61088675022512,
"formula_full": "Hg6 Te4 Br4",
"formula_reduced": "Hg3(TeBr)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
},
{
"id": "jvasp-24628",
"created_at": "2022-09-04T14:37:18.173195Z",
"updated_at": "2022-09-04T14:37:18.173205Z",
"structure_string": "Hg6 Se4 Cl4\n1.0\n7.499708 -0.000000 -2.651548\n-3.749854 6.494937 -2.651548\n0.000000 0.000000 7.954642\nHg Se Cl\n6 4 4\ndirect\n0.750001 0.940205 0.190205 Hg\n0.309795 0.250000 0.559795 Hg\n0.559795 0.309795 0.250000 Hg\n0.190206 0.750000 0.940205 Hg\n0.940205 0.190205 0.750000 Hg\n0.250000 0.559795 0.309795 Hg\n0.947195 0.500000 -0.000000 Se\n0.500000 -0.000000 0.947194 Se\n0.552806 0.552806 0.552806 Se\n0.000001 0.947195 0.500000 Se\n0.468501 0.500000 -0.000000 Cl\n0.500000 -0.000000 0.468500 Cl\n0.000000 0.468500 0.500000 Cl\n0.031500 0.031500 0.031500 Cl\n",
"nsites": 14,
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"elements": [
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"Se",
"Cl"
],
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"density": 7.119163909767298,
"density_atomic": 0.03613167535247284,
"volume": 387.4716537062499,
"volume_molar": 16.667205993778666,
"formula_full": "Hg6 Se4 Cl4",
"formula_reduced": "Hg3(SeCl)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 199
},
{
"id": "jvasp-15728",
"created_at": "2022-09-04T14:37:16.111441Z",
"updated_at": "2022-09-04T14:37:16.111467Z",
"structure_string": "Sr3 Al2 Si2\n1.0\n4.126266 -0.000000 -0.857079\n-0.241644 4.676666 -1.163358\n-0.048318 0.027786 10.128538\nSr Al Si\n3 2 2\ndirect\n0.500000 0.000000 -0.000000 Sr\n0.814573 0.814573 0.629145 Sr\n0.185429 0.185429 0.370856 Sr\n0.066993 0.566993 0.133986 Al\n0.933009 0.433009 0.866014 Al\n0.640085 0.640084 0.280168 Si\n0.359917 0.359917 0.719832 Si\n",
"nsites": 7,
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"elements": [
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],
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"density": 3.169800208305856,
"density_atomic": 0.035824397614494755,
"volume": 195.39756328429542,
"volume_molar": 16.810166146557638,
"formula_full": "Sr3 Al2 Si2",
"formula_reduced": "Sr3(AlSi)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.2243116757142856,
"spacegroup": 71
},
{
"id": "jvasp-18541",
"created_at": "2022-09-04T14:37:02.623471Z",
"updated_at": "2022-09-04T14:37:02.623490Z",
"structure_string": "Al2 B2 Ru3\n1.0\n2.942844 0.000000 0.000000\n0.000000 2.989205 -0.520602\n0.000000 0.037643 9.058189\nAl B Ru\n2 2 3\ndirect\n0.499999 0.579214 0.158426 Al\n0.499999 0.420787 0.841574 Al\n0.499999 0.722913 0.445824 B\n0.499999 0.277088 0.554176 B\n0.000000 0.825597 0.651193 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.174404 0.348807 Ru\n",
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"density": 7.888145173999919,
"density_atomic": 0.08778483780330101,
"volume": 79.74042186743979,
"volume_molar": 6.860114924964351,
"formula_full": "Al2 B2 Ru3",
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"formula_anonymous": "A2B2C3",
"energy_above_hull": 4.149636038095239,
"spacegroup": 65
},
{
"id": "jvasp-48571",
"created_at": "2022-09-04T14:37:03.802292Z",
"updated_at": "2022-09-04T14:37:03.802310Z",
"structure_string": "V4 O6 F4\n1.0\n4.714419 0.346381 -0.085430\n-0.295152 5.318037 0.115856\n-2.196674 -1.851403 5.936113\nV O F\n4 6 4\ndirect\n0.901334 0.298598 0.803628 V\n0.593818 0.232682 0.195581 V\n0.406183 0.767319 0.804419 V\n0.098667 0.701403 0.196372 V\n0.864403 0.369867 0.097293 O\n0.720150 0.866705 0.086583 O\n0.449811 0.519552 0.281179 O\n0.550191 0.480449 0.718821 O\n0.279851 0.133296 0.913417 O\n0.135598 0.630134 0.902707 O\n0.901189 0.241716 0.497728 F\n0.670594 0.967398 0.704498 F\n0.329408 0.032603 0.295502 F\n0.098813 0.758285 0.502272 F\n",
"nsites": 14,
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"elements": [
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"formula_full": "V4 O6 F4",
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"spacegroup": 2
}
]
}