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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=formula_reduced&page=3672",
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"results": [
{
"id": "jvasp-10547",
"created_at": "2022-09-04T14:37:09.748263Z",
"updated_at": "2022-09-04T14:37:09.748273Z",
"structure_string": "Sr6 B2 P2 O6\n1.0\n2.643352 -4.578419 -0.000000\n2.643352 4.578419 0.000000\n-0.000000 0.000000 12.670607\nSr B P O\n6 2 2 6\ndirect\n0.333333 0.666667 0.400274 Sr\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.750000 Sr\n0.666667 0.333333 0.900274 Sr\n0.666667 0.333333 0.599727 Sr\n0.333333 0.666667 0.099727 Sr\n0.333333 0.666667 0.750000 B\n0.666667 0.333333 0.250000 B\n0.000000 0.000000 0.000000 P\n0.000000 0.000000 0.500000 P\n0.515385 0.484614 0.250000 O\n0.969229 0.484614 0.250000 O\n0.484614 0.969229 0.750000 O\n0.515385 0.030771 0.250000 O\n0.030771 0.515385 0.750000 O\n0.484614 0.515385 0.750000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "B-O-P-Sr",
"density": 3.818707223441018,
"density_atomic": 0.05217014353171814,
"volume": 306.68882462001284,
"volume_molar": 11.543270446129192,
"formula_full": "Sr6 B2 P2 O6",
"formula_reduced": "Sr3BPO3",
"formula_anonymous": "ABC3D3",
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{
"id": "jvasp-59093",
"created_at": "2022-09-04T14:38:36.293857Z",
"updated_at": "2022-09-04T14:38:36.293873Z",
"structure_string": "Sr6 B4 S12\n1.0\n5.982843 -0.004553 1.083207\n2.317609 5.515715 1.083207\n0.003682 0.002445 15.438739\nSr B S\n6 4 12\ndirect\n0.022525 0.977475 0.750000 Sr\n0.353068 0.321094 0.586863 Sr\n0.678906 0.646933 0.913138 Sr\n0.646931 0.678908 0.413138 Sr\n0.321093 0.353069 0.086863 Sr\n0.977473 0.022527 0.250000 Sr\n0.532705 0.744408 0.134943 B\n0.744406 0.532707 0.634943 B\n0.467293 0.255594 0.865058 B\n0.255593 0.467295 0.365058 B\n0.473620 0.082382 0.779610 S\n0.082381 0.473622 0.279610 S\n0.526378 0.917620 0.220390 S\n0.124877 0.726554 0.430325 S\n0.232265 0.546269 0.892403 S\n0.546267 0.232267 0.392403 S\n0.767733 0.453733 0.107598 S\n0.875122 0.273449 0.569675 S\n0.726551 0.124879 0.930325 S\n0.273447 0.875124 0.069675 S\n0.917617 0.526380 0.720390 S\n0.453731 0.767736 0.607598 S\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sr",
"B",
"S"
],
"chemical_system": "B-S-Sr",
"density": 3.107762719282331,
"density_atomic": 0.04317075233130236,
"volume": 509.604276320387,
"volume_molar": 13.949584926815023,
"formula_full": "Sr6 B4 S12",
"formula_reduced": "Sr3(BS3)2",
"formula_anonymous": "A2B3C6",
"energy_above_hull": 1.9084740087878789,
"spacegroup": 15
},
{
"id": "jvasp-110864",
"created_at": "2022-09-04T14:38:37.301610Z",
"updated_at": "2022-09-04T14:38:37.301637Z",
"structure_string": "Sr6 Ca2\n1.0\n8.221964 0.000000 0.000000\n-4.110982 7.120429 0.000000\n-0.000000 -0.000000 6.745340\nSr Ca\n6 2\ndirect\n0.168217 0.336435 0.250000 Sr\n0.663565 0.831783 0.250000 Sr\n0.168218 0.831783 0.250000 Sr\n0.831782 0.663565 0.750000 Sr\n0.336435 0.168217 0.750000 Sr\n0.831782 0.168217 0.750000 Sr\n0.333333 0.666667 0.750000 Ca\n0.666666 0.333333 0.250000 Ca\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sr",
"Ca"
],
"chemical_system": "Ca-Sr",
"density": 2.5476940368018046,
"density_atomic": 0.02025836588124983,
"volume": 394.898583967447,
"volume_molar": 29.726685732208065,
"formula_full": "Sr6 Ca2",
"formula_reduced": "Sr3Ca",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0007925,
"spacegroup": 194
},
{
"id": "jvasp-100230",
"created_at": "2022-09-04T14:36:39.367798Z",
"updated_at": "2022-09-04T14:36:39.367826Z",
"structure_string": "Sr3 Ca1\n1.0\n5.325773 0.000532 -4.735585\n-1.073180 5.216526 -4.735585\n-0.000434 -0.000532 7.126684\nSr Ca\n3 1\ndirect\n0.750000 0.250000 0.499999 Sr\n0.250000 0.750001 0.500000 Sr\n0.500000 0.500000 -0.000001 Sr\n0.000000 0.000000 0.000000 Ca\n",
"nsites": 4,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ca-Sr",
"density": 2.540980162405716,
"density_atomic": 0.020204979516155748,
"volume": 197.97100001025146,
"volume_molar": 29.805230711492392,
"formula_full": "Sr3 Ca1",
"formula_reduced": "Sr3Ca",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0074899999999999,
"spacegroup": 139
},
{
"id": "jvasp-107219",
"created_at": "2022-09-04T14:37:00.697237Z",
"updated_at": "2022-09-04T14:37:00.697264Z",
"structure_string": "Sr3 Ca1\n1.0\n5.814937 -0.000000 0.000000\n0.000000 5.814937 0.000000\n0.000000 -0.000000 5.814937\nSr Ca\n3 1\ndirect\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.000000 0.000000 0.000000 Ca\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sr",
"Ca"
],
"chemical_system": "Ca-Sr",
"density": 2.558396249372458,
"density_atomic": 0.020343466107126004,
"volume": 196.6233275557139,
"volume_molar": 29.602333881002394,
"formula_full": "Sr3 Ca1",
"formula_reduced": "Sr3Ca",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0,
"spacegroup": 221
},
{
"id": "jvasp-108891",
"created_at": "2022-09-04T14:37:58.301730Z",
"updated_at": "2022-09-04T14:37:58.301757Z",
"structure_string": "Sr3 Ca1\n1.0\n5.618847 -0.000000 3.244043\n1.872949 5.297500 3.244043\n-0.000000 -0.000000 6.488086\nSr Ca\n3 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750001 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Ca\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Ca"
],
"chemical_system": "Ca-Sr",
"density": 2.604762204653316,
"density_atomic": 0.020712151857041415,
"volume": 193.1233426448705,
"volume_molar": 29.075398836228022,
"formula_full": "Sr3 Ca1",
"formula_reduced": "Sr3Ca",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0009949999999999,
"spacegroup": 225
},
{
"id": "jvasp-11585",
"created_at": "2022-09-04T14:37:13.165835Z",
"updated_at": "2022-09-04T14:37:13.165862Z",
"structure_string": "Sr3 Ca1 Cr2 S2 O5\n1.0\n3.917423 0.000000 0.000000\n0.000000 3.917423 0.000000\n-1.958711 -1.958711 14.205687\nSr Ca Cr S O\n3 1 2 2 5\ndirect\n0.500000 0.500000 -0.000000 Sr\n0.631114 0.631114 0.262229 Sr\n0.368886 0.368886 0.737772 Sr\n0.750000 0.250000 0.500000 Ca\n0.066680 0.066680 0.133360 Cr\n0.933320 0.933320 0.866640 Cr\n0.184196 0.184196 0.368393 S\n0.815803 0.815803 0.631607 S\n0.074840 0.574839 0.149678 O\n0.574986 0.074987 0.149973 O\n0.925013 0.425013 0.850027 O\n0.425160 0.925160 0.850322 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Cr",
"S",
"O"
],
"chemical_system": "Ca-Cr-O-S-Sr",
"density": 4.197421662375449,
"density_atomic": 0.059632109543661806,
"volume": 218.00335590143058,
"volume_molar": 10.098822272236859,
"formula_full": "Sr3 Ca1 Cr2 S2 O5",
"formula_reduced": "Sr3CaCr2S2O5",
"formula_anonymous": "AB2C2D3E5",
"energy_above_hull": 2.014459357692308,
"spacegroup": 119
},
{
"id": "jvasp-116773",
"created_at": "2022-09-04T14:38:45.165350Z",
"updated_at": "2022-09-04T14:38:45.165377Z",
"structure_string": "Sr3 Ca1 Fe4 O12\n1.0\n5.389787 0.003138 0.006968\n-0.004277 7.598776 -0.028781\n0.018799 0.020711 5.390684\nSr Ca Fe O\n3 1 4 12\ndirect\n0.498716 0.749994 0.498699 Sr\n0.500468 0.250000 0.500406 Sr\n0.999660 0.750006 -0.000289 Sr\n0.003438 0.250010 0.003265 Ca\n0.000186 0.498081 0.499892 Fe\n0.499923 0.001918 0.000216 Fe\n0.000187 0.001913 0.499893 Fe\n0.499924 0.498089 0.000216 Fe\n0.757310 0.021523 0.757295 O\n0.757241 0.478497 0.757236 O\n0.248010 0.513489 0.248021 O\n0.247954 0.986503 0.247974 O\n0.250183 0.495937 0.749508 O\n0.984600 0.749995 0.514832 O\n0.513721 0.749995 0.983395 O\n0.014265 0.249999 0.473652 O\n0.749299 0.497299 0.250415 O\n0.475426 0.250005 0.015440 O\n0.250242 0.004061 0.749455 O\n0.749246 0.002691 0.250479 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O-Sr",
"density": 5.402538553957511,
"density_atomic": 0.09058710420197588,
"volume": 220.78197748111435,
"volume_molar": 6.647900728312105,
"formula_full": "Sr3 Ca1 Fe4 O12",
"formula_reduced": "Sr3Ca(FeO3)4",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 2.4496091675,
"spacegroup": 38
},
{
"id": "jvasp-24357",
"created_at": "2022-09-04T14:37:07.139804Z",
"updated_at": "2022-09-04T14:37:07.139827Z",
"structure_string": "Sr6 Ca2 Ir2 O12\n1.0\n6.827558 -0.003948 -0.156336\n-0.159867 6.825688 -0.156336\n-0.003859 -0.003948 6.829347\nSr Ca Ir O\n6 2 2 12\ndirect\n0.750000 0.385550 0.114449 Sr\n0.614449 0.885551 0.249999 Sr\n0.885551 0.250000 0.614449 Sr\n0.114449 0.750000 0.385550 Sr\n0.385551 0.114449 0.750000 Sr\n0.250000 0.614449 0.885550 Sr\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.749999 Ca\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.917587 0.713103 0.050541 O\n0.050542 0.917587 0.713103 O\n0.082412 0.286897 0.949458 O\n0.949458 0.082412 0.286896 O\n0.550542 0.213103 0.417587 O\n0.213103 0.417587 0.550542 O\n0.449458 0.786897 0.582412 O\n0.417587 0.550542 0.213103 O\n0.286896 0.949458 0.082412 O\n0.713103 0.050541 0.917587 O\n0.582412 0.449458 0.786896 O\n0.786897 0.582412 0.449457 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Ca",
"Ir",
"O"
],
"chemical_system": "Ca-Ir-O-Sr",
"density": 6.1688497730093985,
"density_atomic": 0.06912721485648898,
"volume": 318.2538171930249,
"volume_molar": 8.711678566107745,
"formula_full": "Sr6 Ca2 Ir2 O12",
"formula_reduced": "Sr3CaIrO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.6294392227272725,
"spacegroup": 167
},
{
"id": "jvasp-91604",
"created_at": "2022-09-04T14:35:49.583013Z",
"updated_at": "2022-09-04T14:35:49.583042Z",
"structure_string": "Sr3 Ca1 O4\n1.0\n5.098871 -0.000000 -0.000000\n-0.000000 5.098871 -0.000000\n0.000000 0.000000 5.098871\nSr Ca O\n3 1 4\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ca-O-Sr",
"density": 4.596390016445046,
"density_atomic": 0.06034869917545517,
"volume": 132.56292363056824,
"volume_molar": 9.978907320755152,
"formula_full": "Sr3 Ca1 O4",
"formula_reduced": "Sr3CaO4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.71243041875,
"spacegroup": 221
},
{
"id": "jvasp-117194",
"created_at": "2022-09-04T14:38:51.432909Z",
"updated_at": "2022-09-04T14:38:51.432929Z",
"structure_string": "Sr3 Ca1 Sn4 O12\n1.0\n8.111483 -0.000000 0.000000\n0.000000 5.712405 -0.001220\n-0.000000 -0.006178 5.782593\nSr Ca Sn O\n3 1 4 12\ndirect\n-0.000000 0.005787 0.963966 Sr\n0.500000 0.508825 0.533714 Sr\n0.500000 0.989966 0.040470 Sr\n-0.000000 0.489312 0.451159 Ca\n0.248084 0.500330 0.997995 Sn\n0.752556 0.999307 0.500528 Sn\n0.751916 0.500330 0.997995 Sn\n0.247444 0.999307 0.500528 Sn\n-0.000000 0.900214 0.518427 O\n-0.000000 0.577279 0.041157 O\n0.197835 0.298233 0.702900 O\n0.792568 0.212094 0.213400 O\n0.707994 0.710707 0.287408 O\n0.802165 0.298233 0.702900 O\n0.292006 0.710707 0.287408 O\n0.711384 0.794694 0.792462 O\n0.500000 0.421411 0.975065 O\n0.207432 0.212094 0.213400 O\n0.288616 0.794694 0.792462 O\n0.500000 0.076481 0.486651 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Ca",
"Sn",
"O"
],
"chemical_system": "Ca-O-Sn-Sr",
"density": 6.010026967815802,
"density_atomic": 0.07464285042216234,
"volume": 267.9426078570784,
"volume_molar": 8.06794050058404,
"formula_full": "Sr3 Ca1 Sn4 O12",
"formula_reduced": "Sr3Ca(SnO3)4",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 1.6769119075,
"spacegroup": 6
},
{
"id": "jvasp-22143",
"created_at": "2022-09-04T14:37:44.729725Z",
"updated_at": "2022-09-04T14:37:44.729750Z",
"structure_string": "Sr6 Cd2 Ir2 O12\n1.0\n6.827001 0.049024 -0.037624\n-0.038100 6.827070 -0.037624\n0.048402 0.049024 6.826933\nSr Cd Ir O\n6 2 2 12\ndirect\n0.750000 0.387477 0.112523 Sr\n0.387477 0.112522 0.750000 Sr\n0.612523 0.887477 0.250001 Sr\n0.112523 0.750000 0.387478 Sr\n0.250000 0.612522 0.887477 Sr\n0.887477 0.249999 0.612523 Sr\n0.250000 0.250000 0.250000 Cd\n0.750000 0.749999 0.750001 Cd\n0.500000 0.499999 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.084105 0.283928 0.947885 O\n0.783928 0.584104 0.447886 O\n0.552115 0.216071 0.415895 O\n0.415895 0.552115 0.216072 O\n0.216072 0.415894 0.552115 O\n0.716071 0.052114 0.915895 O\n0.915895 0.716071 0.052116 O\n0.052115 0.915894 0.716072 O\n0.447885 0.783928 0.584106 O\n0.584105 0.447884 0.783929 O\n0.947885 0.084104 0.283929 O\n0.283928 0.947885 0.084106 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Cd",
"Ir",
"O"
],
"chemical_system": "Cd-Ir-O-Sr",
"density": 6.9241794563212355,
"density_atomic": 0.06913232878220572,
"volume": 318.23027500359103,
"volume_molar": 8.711034137114249,
"formula_full": "Sr6 Cd2 Ir2 O12",
"formula_reduced": "Sr3CdIrO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.5032255254545452,
"spacegroup": 167
}
]
}