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{
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{
"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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"volume": 195.39756328429542,
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"formula_full": "Sr3 Al2 Si2",
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"formula_anonymous": "A2B2C3",
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{
"id": "jvasp-50619",
"created_at": "2022-09-04T14:37:03.454838Z",
"updated_at": "2022-09-04T14:37:03.454849Z",
"structure_string": "Li4 Fe4 S6\n1.0\n0.000000 6.071346 0.045892\n6.170311 0.000000 0.000000\n0.000000 -3.021808 -6.601425\nLi Fe S\n4 4 6\ndirect\n0.765607 0.395074 0.358744 Li\n0.734394 0.895074 0.641256 Li\n0.265606 0.104926 0.358744 Li\n0.234393 0.604926 0.641255 Li\n0.147742 0.640178 0.021732 Fe\n0.647743 0.859821 0.021732 Fe\n0.352258 0.140178 0.978268 Fe\n0.852258 0.359822 0.978268 Fe\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n0.638991 0.020014 0.303199 S\n0.861010 0.520014 0.696801 S\n0.138990 0.479986 0.303198 S\n0.361009 0.979986 0.696801 S\n",
"nsites": 14,
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"S"
],
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"density": 2.9884883382746983,
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"volume": 246.44751827626695,
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"formula_full": "Li4 Fe4 S6",
"formula_reduced": "Li2Fe2S3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.1744501428571423,
"spacegroup": 14
},
{
"id": "jvasp-87211",
"created_at": "2022-09-04T14:38:17.839324Z",
"updated_at": "2022-09-04T14:38:17.839348Z",
"structure_string": "Pb12 Br8 O8\n1.0\n5.943695 -0.000000 0.000000\n-0.000000 9.911420 0.000000\n0.000000 0.000000 12.317916\nPb Br O\n12 8 8\ndirect\n0.250000 0.077421 0.079299 Pb\n0.749999 0.922579 0.920702 Pb\n0.749999 0.577421 0.420701 Pb\n0.250000 0.422579 0.579299 Pb\n0.250000 0.366103 0.287357 Pb\n0.749999 0.633897 0.712643 Pb\n0.749999 0.866103 0.212643 Pb\n0.250000 0.133897 0.787357 Pb\n0.250000 0.790468 0.556369 Pb\n0.749999 0.209532 0.443631 Pb\n0.749999 0.290468 0.943631 Pb\n0.250000 0.709531 0.056369 Pb\n0.250000 0.693629 0.309971 Br\n0.749999 0.306371 0.690029 Br\n0.749999 0.193629 0.190029 Br\n0.250000 0.806371 0.809972 Br\n0.749999 0.927276 0.629386 Br\n0.749999 0.572724 0.129385 Br\n0.250000 0.072724 0.370615 Br\n0.250000 0.427276 0.870615 Br\n0.996457 0.112330 0.922692 O\n0.996457 0.387670 0.422692 O\n0.496457 0.612330 0.577309 O\n0.003542 0.887670 0.077308 O\n0.503542 0.112330 0.922692 O\n0.003542 0.612330 0.577309 O\n0.503542 0.387670 0.422692 O\n0.496457 0.887670 0.077308 O\n",
"nsites": 28,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-O-Pb",
"density": 7.445386610074302,
"density_atomic": 0.038585878967064224,
"volume": 725.6540669683844,
"volume_molar": 15.607110479821705,
"formula_full": "Pb12 Br8 O8",
"formula_reduced": "Pb3(BrO)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.708533952857143,
"spacegroup": 62
},
{
"id": "jvasp-50339",
"created_at": "2022-09-04T14:36:19.076547Z",
"updated_at": "2022-09-04T14:36:19.076569Z",
"structure_string": "Rb4 Be4 O6\n1.0\n0.000000 4.991001 0.022842\n8.645192 0.000000 0.000000\n0.000000 -2.788671 -5.851076\nRb Be O\n4 4 6\ndirect\n0.225185 0.346802 0.935312 Rb\n0.225185 0.153198 0.435312 Rb\n0.774816 0.846802 0.564689 Rb\n0.774815 0.653198 0.064689 Rb\n0.302467 0.508346 0.503345 Be\n0.697534 0.008346 0.996656 Be\n0.302467 0.991654 0.003345 Be\n0.697534 0.491654 0.496656 Be\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.393991 0.942371 0.807321 O\n0.606010 0.442371 0.692681 O\n0.393991 0.557628 0.307320 O\n0.606009 0.057629 0.192681 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Rb",
"Be",
"O"
],
"chemical_system": "Be-O-Rb",
"density": 3.1239284291947014,
"density_atomic": 0.05557485544956462,
"volume": 251.9124860829427,
"volume_molar": 10.836088931378729,
"formula_full": "Rb4 Be4 O6",
"formula_reduced": "Rb2Be2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.1465746714285716,
"spacegroup": 14
},
{
"id": "jvasp-94891",
"created_at": "2022-09-04T14:36:11.423655Z",
"updated_at": "2022-09-04T14:36:11.423676Z",
"structure_string": "U2 Mo2 C3\n1.0\n-0.000000 3.162725 -0.000000\n0.193082 -0.000000 5.595977\n5.517041 -1.581363 -1.762454\nU Mo C\n2 2 3\ndirect\n0.604726 0.830569 0.209449 U\n0.395276 0.169432 0.790551 U\n0.845030 0.629320 0.690056 Mo\n0.154972 0.370681 0.309943 Mo\n-0.000000 0.500000 -0.000000 C\n0.254106 0.761399 0.508210 C\n0.745896 0.238602 0.491789 C\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Mo",
"C"
],
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"density": 11.841285284730883,
"density_atomic": 0.07090774667194084,
"volume": 98.71982016839345,
"volume_molar": 8.492923612227889,
"formula_full": "U2 Mo2 C3",
"formula_reduced": "U2Mo2C3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 6.819416257142857,
"spacegroup": 12
},
{
"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",
"nsites": 7,
"nelements": 3,
"elements": [
"Tl",
"Pd",
"S"
],
"chemical_system": "Pd-S-Tl",
"density": 9.082899054615538,
"density_atomic": 0.048335073701674426,
"volume": 144.82237149785303,
"volume_molar": 12.459152947958328,
"formula_full": "Tl2 Pd3 S2",
"formula_reduced": "Tl2Pd3S2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.1701074714285715,
"spacegroup": 166
},
{
"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",
"nsites": 14,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
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"density": 4.452273985725099,
"density_atomic": 0.09352291941336596,
"volume": 149.69592574544,
"volume_molar": 6.439213828839626,
"formula_full": "Fe4 O4 F6",
"formula_reduced": "Fe2O2F3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 9
},
{
"id": "jvasp-94832",
"created_at": "2022-09-04T14:35:40.729984Z",
"updated_at": "2022-09-04T14:35:40.730010Z",
"structure_string": "Rh3 Pb2 Se2\n1.0\n2.910142 1.680171 4.898367\n-2.910142 1.680171 4.898367\n0.000000 -3.360342 4.898367\nRh Pb Se\n3 2 2\ndirect\n0.500000 0.500000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.787895 0.787895 0.787895 Se\n0.212106 0.212106 0.212106 Se\n",
"nsites": 7,
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"elements": [
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"Pb",
"Se"
],
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"density": 10.180585652188515,
"density_atomic": 0.04871108505326612,
"volume": 143.70445643625925,
"volume_molar": 12.362978064263446,
"formula_full": "Rh3 Pb2 Se2",
"formula_reduced": "Rh3(PbSe)2",
"formula_anonymous": "A2B2C3",
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},
{
"id": "jvasp-86133",
"created_at": "2022-09-04T14:36:02.930498Z",
"updated_at": "2022-09-04T14:36:02.930519Z",
"structure_string": "Tb2 B2 C3\n1.0\n3.287461 0.000000 -0.818806\n0.000000 3.708363 0.000000\n-0.042094 0.000000 6.839889\nTb B C\n2 2 3\ndirect\n0.863692 0.000000 0.727383 Tb\n0.136308 0.000000 0.272617 Tb\n0.716779 0.500000 0.433557 B\n0.283222 0.500000 0.566443 B\n0.399418 0.500000 0.798833 C\n0.500000 0.500000 -0.000000 C\n0.600583 0.500000 0.201167 C\n",
"nsites": 7,
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],
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"density": 7.489259765209952,
"density_atomic": 0.08407605856681317,
"volume": 83.2579466654859,
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"formula_full": "Tb2 B2 C3",
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"formula_anonymous": "A2B2C3",
"energy_above_hull": 4.817214566666667,
"spacegroup": 65
},
{
"id": "jvasp-85374",
"created_at": "2022-09-04T14:36:21.841817Z",
"updated_at": "2022-09-04T14:36:21.841836Z",
"structure_string": "Te4 Pd6 Pb4\n1.0\n6.038574 -0.000000 0.000000\n-0.000000 6.530267 0.000000\n0.000000 0.000000 8.705158\nTe Pd Pb\n4 6 4\ndirect\n0.250000 0.672431 0.540631 Te\n0.750000 0.327570 0.040631 Te\n0.250000 0.672431 0.959369 Te\n0.750000 0.327570 0.459369 Te\n0.000000 0.000000 0.500000 Pd\n0.750000 0.203547 0.750000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.250000 0.796453 0.250000 Pd\n0.250000 0.250651 0.250000 Pb\n0.750000 0.749350 0.750000 Pb\n0.250000 0.201130 0.750000 Pb\n0.750000 0.798870 0.250000 Pb\n",
"nsites": 14,
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"elements": [
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],
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"density": 9.566914962609005,
"density_atomic": 0.04078364580889514,
"volume": 343.2748525132229,
"volume_molar": 14.76606772287763,
"formula_full": "Te4 Pd6 Pb4",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 59
},
{
"id": "jvasp-16166",
"created_at": "2022-09-04T14:36:55.366724Z",
"updated_at": "2022-09-04T14:36:55.366749Z",
"structure_string": "Ba3 Al2 Si2\n1.0\n4.223592 0.000000 -0.878190\n-0.261835 4.954365 -1.259275\n-0.007769 0.039503 10.558266\nBa Al Si\n3 2 2\ndirect\n0.500000 0.000000 -0.000000 Ba\n0.814141 0.814187 0.628281 Ba\n0.185859 0.185812 0.371719 Ba\n0.065583 0.565547 0.131165 Al\n0.934417 0.434451 0.868835 Al\n0.634360 0.634293 0.268719 Si\n0.365640 0.365706 0.731281 Si\n",
"nsites": 7,
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"elements": [
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],
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"density_atomic": 0.031657106828062435,
"volume": 221.1193852305812,
"volume_molar": 19.023029466046072,
"formula_full": "Ba3 Al2 Si2",
"formula_reduced": "Ba3(AlSi)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.3868758157142855,
"spacegroup": 71
},
{
"id": "jvasp-16298",
"created_at": "2022-09-04T14:38:00.645963Z",
"updated_at": "2022-09-04T14:38:00.645991Z",
"structure_string": "Ca3 Al2 Ge2\n1.0\n4.021054 -0.000000 -0.859068\n-0.227605 4.410237 -1.065355\n-0.013324 0.021953 9.777878\nCa Al Ge\n3 2 2\ndirect\n0.500000 0.000000 -0.000000 Ca\n0.186115 0.186133 0.372229 Ca\n0.813886 0.813867 0.627772 Ca\n0.931770 0.431722 0.863541 Al\n0.068231 0.568278 0.136459 Al\n0.353036 0.352994 0.706070 Ge\n0.646966 0.647006 0.293931 Ge\n",
"nsites": 7,
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"elements": [
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],
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"density": 3.0585987757771633,
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"volume": 173.44679916017677,
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"formula_full": "Ca3 Al2 Ge2",
"formula_reduced": "Ca3(AlGe)2",
"formula_anonymous": "A2B2C3",
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"spacegroup": 71
}
]
}