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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_reduced&page=1006",
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"results": [
{
"id": "jvasp-101244",
"created_at": "2022-09-04T14:36:40.290856Z",
"updated_at": "2022-09-04T14:36:40.290883Z",
"structure_string": "Sr2 Ca1 N2\n1.0\n3.757541 0.000410 0.000236\n-1.878316 3.254763 -0.000411\n0.000461 -0.000900 9.462532\nSr Ca N\n2 1 2\ndirect\n0.666675 0.333272 0.215091 Sr\n0.333323 0.666727 0.784910 Sr\n-0.000000 -0.000000 0.500000 Ca\n0.666713 0.333230 0.661385 N\n0.333285 0.666769 0.338616 N\n",
"nsites": 5,
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"elements": [
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"density": 3.491318352989188,
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"volume": 115.73315721395703,
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"formula_full": "Sr2 Ca1 N2",
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{
"id": "jvasp-11727",
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"updated_at": "2022-09-04T14:38:10.313948Z",
"structure_string": "Sr2 Ca1 Mo1 O6\n1.0\n5.073671 -0.000000 2.929285\n1.691224 4.783503 2.929285\n-0.000000 0.000000 5.858570\nSr Ca Mo O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.749999 Sr\n0.500000 0.500000 0.499999 Ca\n0.000000 0.000000 0.000000 Mo\n0.231501 0.768498 0.768498 O\n0.231501 0.768498 0.231501 O\n0.768498 0.231502 0.768498 O\n0.231502 0.231502 0.768498 O\n0.768498 0.231502 0.231501 O\n0.768498 0.768498 0.231501 O\n",
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"formula_full": "Sr2 Ca1 Mo1 O6",
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{
"id": "jvasp-22111",
"created_at": "2022-09-04T14:38:14.903235Z",
"updated_at": "2022-09-04T14:38:14.903245Z",
"structure_string": "Sr4 Ca2 Ir2 O12\n1.0\n0.000000 5.779777 -0.001003\n5.882604 0.000000 0.000000\n0.000000 -5.727903 -8.218441\nSr Ca Ir O\n4 2 2 12\ndirect\n0.240631 0.044279 0.250279 Sr\n0.759370 0.544278 0.249721 Sr\n0.240631 0.455721 0.750279 Sr\n0.759370 0.955721 0.749721 Sr\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 -0.000000 Ca\n0.000000 0.000000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.232035 0.808890 0.460427 O\n0.767965 0.308890 0.039573 O\n0.857131 0.771330 0.043775 O\n0.142870 0.271330 0.456224 O\n0.142870 0.228670 0.956224 O\n0.691552 0.521137 0.769725 O\n0.308449 0.478862 0.230275 O\n0.691552 0.978862 0.269725 O\n0.232035 0.691109 0.960427 O\n0.308449 0.021138 0.730275 O\n0.857131 0.728670 0.543775 O\n0.767966 0.191110 0.539573 O\n",
"nsites": 20,
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"elements": [
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"Ir",
"O"
],
"chemical_system": "Ca-Ir-O-Sr",
"density": 5.983881570700023,
"density_atomic": 0.07156609721335873,
"volume": 279.4619348931989,
"volume_molar": 8.414795544943997,
"formula_full": "Sr4 Ca2 Ir2 O12",
"formula_reduced": "Sr2CaIrO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.864264514,
"spacegroup": 14
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{
"id": "jvasp-49898",
"created_at": "2022-09-04T14:38:16.041387Z",
"updated_at": "2022-09-04T14:38:16.041414Z",
"structure_string": "Sr2 Ca1 I6\n1.0\n8.042309 0.000000 0.000039\n-4.021155 6.964809 -0.000020\n0.000003 0.000000 7.048806\nSr Ca I\n2 1 6\ndirect\n0.333317 0.666668 0.500001 Sr\n0.666649 0.333332 0.500001 Sr\n-0.000012 -0.000000 0.000001 Ca\n0.999984 0.669895 0.761620 I\n0.999984 0.330093 0.238393 I\n0.330089 0.330105 0.761620 I\n0.669892 0.669907 0.238393 I\n0.330095 -0.000000 0.238374 I\n0.669903 -0.000000 0.761598 I\n",
"nsites": 9,
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"elements": [
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"chemical_system": "Ca-I-Sr",
"density": 4.107945656868737,
"density_atomic": 0.02279486293029842,
"volume": 394.8258003358029,
"volume_molar": 26.418850503354005,
"formula_full": "Sr2 Ca1 I6",
"formula_reduced": "Sr2CaI6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 0.0,
"spacegroup": 162
},
{
"id": "jvasp-50492",
"created_at": "2022-09-04T14:36:52.199453Z",
"updated_at": "2022-09-04T14:36:52.199478Z",
"structure_string": "Sr4 Ca2 I12\n1.0\n-7.708696 0.003332 -0.001621\n-0.003429 -8.381447 -0.462686\n3.852972 3.049779 12.039046\nSr Ca I\n4 2 12\ndirect\n0.629598 0.811851 0.652340 Sr\n0.025768 0.311841 0.652339 Sr\n0.976929 0.688813 0.347046 Sr\n0.373119 0.188788 0.347032 Sr\n0.333957 0.750327 -0.000316 Ca\n0.668745 0.250336 -0.000312 Ca\n0.069416 0.352404 0.174337 I\n0.107938 0.852414 0.174341 I\n0.737755 0.476276 0.468003 I\n0.733259 0.976278 0.468010 I\n0.269463 0.024373 0.531373 I\n0.933284 0.648241 0.825059 I\n0.894799 0.148218 0.825044 I\n0.567295 0.565277 0.165000 I\n0.435400 0.435385 0.834375 I\n0.401969 0.935397 0.834372 I\n0.264935 0.524372 0.531378 I\n0.600738 0.065271 0.164998 I\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Ca",
"I"
],
"chemical_system": "Ca-I-Sr",
"density": 4.2297757616255165,
"density_atomic": 0.02347089439971944,
"volume": 766.9072892345833,
"volume_molar": 25.657909142448297,
"formula_full": "Sr4 Ca2 I12",
"formula_reduced": "Sr2CaI6",
"formula_anonymous": "AB2C6",
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"spacegroup": 15
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{
"id": "jvasp-50378",
"created_at": "2022-09-04T14:37:06.019654Z",
"updated_at": "2022-09-04T14:37:06.019681Z",
"structure_string": "Sr4 Ca2 I12\n1.0\n7.560840 0.000000 0.000000\n0.000000 7.560840 0.000000\n0.000000 0.000000 14.456775\nSr Ca I\n4 2 12\ndirect\n0.000000 0.000000 0.333494 Sr\n0.000000 0.000000 0.666507 Sr\n0.500000 0.500000 0.166507 Sr\n0.500000 0.500000 0.833494 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.793104 0.206896 0.500000 I\n0.706896 0.706896 0.000000 I\n0.695821 0.695821 0.660215 I\n0.695821 0.695821 0.339786 I\n0.304179 0.304179 0.660215 I\n0.206896 0.793104 0.500000 I\n0.293104 0.293104 0.000000 I\n0.804179 0.195821 0.160215 I\n0.195821 0.804179 0.839786 I\n0.195821 0.804179 0.160215 I\n0.304179 0.304179 0.339786 I\n0.804179 0.195821 0.839786 I\n",
"nsites": 18,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ca-I-Sr",
"density": 3.9250816229590497,
"density_atomic": 0.02178015608263528,
"volume": 826.4403584486204,
"volume_molar": 27.64966760179137,
"formula_full": "Sr4 Ca2 I12",
"formula_reduced": "Sr2CaI6",
"formula_anonymous": "AB2C6",
"energy_above_hull": 4.77777777782018e-05,
"spacegroup": 136
},
{
"id": "jvasp-112463",
"created_at": "2022-09-04T14:38:40.591033Z",
"updated_at": "2022-09-04T14:38:40.591059Z",
"structure_string": "Sr4 Ca2 I12\n1.0\n8.410366 -0.013638 0.447800\n-4.471051 7.123493 0.447800\n-0.156929 -0.283233 12.843150\nSr Ca I\n4 2 12\ndirect\n0.295629 0.583673 0.575256 Sr\n0.416328 0.704371 0.924744 Sr\n0.583673 0.295629 0.075256 Sr\n0.704371 0.416327 0.424744 Sr\n-0.013760 0.013760 0.250000 Ca\n0.013760 -0.013759 0.750000 Ca\n0.986835 0.257095 0.432591 I\n0.742905 0.013166 0.067409 I\n0.621415 0.933026 0.694658 I\n0.411396 0.276501 0.628966 I\n0.588605 0.723499 0.371034 I\n0.013166 0.742904 0.567409 I\n0.257096 0.986834 0.932591 I\n0.066974 0.378585 0.805342 I\n0.933027 0.621414 0.194658 I\n0.276501 0.411395 0.128966 I\n0.378585 0.066973 0.305342 I\n0.723500 0.588605 0.871034 I\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ca-I-Sr",
"density": 4.208411691638327,
"density_atomic": 0.023352345838548238,
"volume": 770.8005064864618,
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"formula_full": "Sr4 Ca2 I12",
"formula_reduced": "Sr2CaI6",
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"spacegroup": 15
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{
"id": "jvasp-68887",
"created_at": "2022-09-04T14:35:52.176838Z",
"updated_at": "2022-09-04T14:35:52.176859Z",
"structure_string": "Sr2 Ca1 Be1\n1.0\n3.783557 0.000000 -0.000000\n-0.000000 3.783557 -0.000000\n0.000000 0.000000 9.950159\nSr Ca Be\n2 1 1\ndirect\n0.000000 0.000000 0.984091 Sr\n0.500000 0.500000 0.326341 Sr\n0.500000 0.500000 0.672308 Ca\n0.000000 0.000000 0.517260 Be\n",
"nsites": 4,
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"elements": [
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"Ca",
"Be"
],
"chemical_system": "Be-Ca-Sr",
"density": 2.6152079230694243,
"density_atomic": 0.028082088811097018,
"volume": 142.43954667714553,
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"formula_full": "Sr2 Ca1 Be1",
"formula_reduced": "Sr2CaBe",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.1222422849999999,
"spacegroup": 99
},
{
"id": "jvasp-1978",
"created_at": "2022-09-04T14:36:07.159504Z",
"updated_at": "2022-09-04T14:36:07.159532Z",
"structure_string": "Sr2 Br1 N1\n1.0\n3.806815 0.007422 6.648678\n1.774409 3.367992 6.648678\n0.012271 0.007422 7.661371\nSr Br N\n2 1 1\ndirect\n0.772322 0.772321 0.772324 Sr\n0.227678 0.227677 0.227678 Sr\n0.000000 0.000000 0.000000 Br\n0.500000 0.499999 0.500001 N\n",
"nsites": 4,
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"elements": [
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"Br",
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],
"chemical_system": "Br-N-Sr",
"density": 4.572061921102548,
"density_atomic": 0.04091923292316249,
"volume": 97.75354312020312,
"volume_molar": 14.717139911464821,
"formula_full": "Sr2 Br1 N1",
"formula_reduced": "Sr2BrN",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.6091674937499999,
"spacegroup": 166
},
{
"id": "jvasp-114505",
"created_at": "2022-09-04T14:38:41.853856Z",
"updated_at": "2022-09-04T14:38:41.853882Z",
"structure_string": "Sr2 B1 O3\n1.0\n-1.850175 1.850175 8.239535\n1.850175 -1.850175 8.239535\n1.850175 1.850175 -8.239535\nSr B O\n2 1 3\ndirect\n0.628856 0.628856 0.000000 Sr\n0.371144 0.371144 0.000000 Sr\n0.000000 0.000000 0.000000 B\n0.500000 0.500000 0.000000 O\n0.079574 0.079574 0.000000 O\n0.920426 0.920426 0.000000 O\n",
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"volume": 112.82057555499303,
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"formula_full": "Sr2 B1 O3",
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"formula_anonymous": "AB2C3",
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"spacegroup": 139
},
{
"id": "jvasp-45249",
"created_at": "2022-09-04T14:38:04.669517Z",
"updated_at": "2022-09-04T14:38:04.669542Z",
"structure_string": "Sr8 B4 N8 F4\n1.0\n3.907777 0.000000 0.000000\n0.000000 9.894139 0.000000\n0.000000 0.000000 10.238087\nSr B N F\n8 4 8 4\ndirect\n0.250000 0.677379 0.019529 Sr\n0.750001 0.822622 0.519529 Sr\n0.250000 0.177379 0.480472 Sr\n0.750001 0.322622 0.980472 Sr\n0.250000 0.526126 0.660904 Sr\n0.750001 0.473874 0.339096 Sr\n0.250000 0.026126 0.839096 Sr\n0.750001 0.973874 0.160904 Sr\n0.250000 0.228634 0.172917 B\n0.750001 0.771366 0.827083 B\n0.250000 0.728634 0.327083 B\n0.750001 0.271366 0.672917 B\n0.250000 0.647252 0.433394 N\n0.750001 0.352748 0.566606 N\n0.250000 0.147252 0.066606 N\n0.750001 0.182970 0.771133 N\n0.250000 0.317030 0.271133 N\n0.750001 0.682970 0.728868 N\n0.250000 0.817030 0.228868 N\n0.750001 0.852748 0.933395 N\n0.250000 0.453739 0.898396 F\n0.750001 0.546261 0.101604 F\n0.750001 0.046261 0.398396 F\n0.250000 0.953739 0.601604 F\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "B-F-N-Sr",
"density": 3.9107086229597545,
"density_atomic": 0.06062959206769227,
"volume": 395.84630510467997,
"volume_molar": 9.932675702776207,
"formula_full": "Sr8 B4 N8 F4",
"formula_reduced": "Sr2BN2F",
"formula_anonymous": "ABC2D2",
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"spacegroup": 62
},
{
"id": "jvasp-55622",
"created_at": "2022-09-04T14:37:14.835289Z",
"updated_at": "2022-09-04T14:37:14.835313Z",
"structure_string": "Sr8 B4 N8 Cl4\n1.0\n4.161049 -0.000000 0.000000\n-0.000000 9.268974 0.000000\n0.000000 0.000000 12.428391\nSr B N Cl\n8 4 8 4\ndirect\n0.250000 0.882013 0.587069 Sr\n0.250000 0.617986 0.087069 Sr\n0.750000 0.382014 0.912931 Sr\n0.750000 0.117986 0.412931 Sr\n0.750000 0.942194 0.829958 Sr\n0.250000 0.057806 0.170042 Sr\n0.250000 0.442194 0.670042 Sr\n0.750000 0.557805 0.329958 Sr\n0.250000 0.828243 0.333969 B\n0.750000 0.171756 0.666031 B\n0.750000 0.328244 0.166031 B\n0.250000 0.671756 0.833969 B\n0.750000 0.301130 0.714074 N\n0.250000 0.698870 0.285926 N\n0.250000 0.801129 0.785926 N\n0.750000 0.462225 0.122904 N\n0.750000 0.037775 0.622904 N\n0.250000 0.962224 0.377096 N\n0.250000 0.537775 0.877096 N\n0.750000 0.198870 0.214074 N\n0.250000 0.145109 0.937721 Cl\n0.750000 0.854890 0.062279 Cl\n0.250000 0.354891 0.437721 Cl\n0.750000 0.645109 0.562279 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"B",
"N",
"Cl"
],
"chemical_system": "B-Cl-N-Sr",
"density": 3.4574867416531005,
"density_atomic": 0.050068184041507764,
"volume": 479.34632460612926,
"volume_molar": 12.027879331528174,
"formula_full": "Sr8 B4 N8 Cl4",
"formula_reduced": "Sr2BN2Cl",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 2.2656142951388887,
"spacegroup": 62
}
]
}