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{
"id": "jvasp-96645",
"created_at": "2022-09-04T14:36:13.252930Z",
"updated_at": "2022-09-04T14:36:13.252948Z",
"structure_string": "Sr4 Cd2 W2 O12\n1.0\n5.766394 0.000000 -0.002812\n0.000000 5.913395 0.000000\n0.011217 0.000000 8.184344\nSr Cd W O\n4 2 2 12\ndirect\n0.010166 0.547006 0.251596 Sr\n0.489834 0.047006 0.248404 Sr\n0.989833 0.452995 0.748404 Sr\n0.510166 0.952995 0.751596 Sr\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 W\n0.500000 0.500000 0.500000 W\n0.586426 0.470559 0.271538 O\n0.913574 0.970560 0.228462 O\n0.680110 0.229946 0.549756 O\n0.272705 0.815129 0.040818 O\n0.227295 0.315129 0.459182 O\n0.727295 0.184872 0.959182 O\n0.772705 0.684872 0.540818 O\n0.180110 0.270054 0.049756 O\n0.319890 0.770055 0.450244 O\n0.819890 0.729946 0.950244 O\n0.086426 0.029441 0.771538 O\n0.413574 0.529442 0.728461 O\n",
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"formula_full": "Sr4 Cd2 W2 O12",
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{
"id": "jvasp-11402",
"created_at": "2022-09-04T14:38:15.140357Z",
"updated_at": "2022-09-04T14:38:15.140383Z",
"structure_string": "Sr4 Ce2 O8\n1.0\n3.621732 0.000000 0.000000\n0.000000 6.142246 0.000000\n0.000000 0.000000 10.376139\nSr Ce O\n4 2 8\ndirect\n0.500000 0.436562 0.179307 Sr\n0.500000 0.563439 0.820693 Sr\n0.500000 0.936562 0.320693 Sr\n0.500000 0.063438 0.679307 Sr\n0.000000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.500000 0.273496 0.456934 O\n0.500000 0.726505 0.543067 O\n0.500000 0.773496 0.043066 O\n0.500000 0.226504 0.956934 O\n0.000000 0.643697 0.305225 O\n0.000000 0.356304 0.694775 O\n0.000000 0.856304 0.805225 O\n0.000000 0.143697 0.194775 O\n",
"nsites": 14,
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"elements": [
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"Ce",
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"chemical_system": "Ce-O-Sr",
"density": 5.458131634918953,
"density_atomic": 0.06065250442440757,
"volume": 230.8231149374628,
"volume_molar": 9.92892349153614,
"formula_full": "Sr4 Ce2 O8",
"formula_reduced": "Sr2CeO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 55
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{
"id": "jvasp-102826",
"created_at": "2022-09-04T14:36:48.374543Z",
"updated_at": "2022-09-04T14:36:48.374566Z",
"structure_string": "Sr4 C2 N4\n1.0\n5.380757 -0.000000 0.000000\n-2.690379 5.408356 0.000000\n-0.000000 -0.000000 5.469846\nSr C N\n4 2 4\ndirect\n0.395181 0.790362 0.744569 Sr\n0.604819 0.209638 0.255432 Sr\n0.104819 0.209638 0.744569 Sr\n0.895181 0.790362 0.255432 Sr\n0.250000 0.500000 0.347008 C\n0.750000 0.500000 0.652993 C\n0.364947 0.729896 0.244508 N\n0.635053 0.270105 0.755493 N\n0.135053 0.270105 0.244508 N\n0.864948 0.729896 0.755493 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"chemical_system": "C-N-Sr",
"density": 4.491247116739012,
"density_atomic": 0.0628226497922629,
"volume": 159.17825868643283,
"volume_molar": 9.585938797413911,
"formula_full": "Sr4 C2 N4",
"formula_reduced": "Sr2CN2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.1144178240000007,
"spacegroup": 67
},
{
"id": "jvasp-56861",
"created_at": "2022-09-04T14:37:57.282680Z",
"updated_at": "2022-09-04T14:37:57.282695Z",
"structure_string": "Sr2 C1 N2 Cl2\n1.0\n4.242814 0.000000 0.000000\n-2.121407 4.804322 -0.674457\n0.000000 -0.025833 7.264811\nSr C N Cl\n2 1 2 2\ndirect\n0.682537 0.365077 0.270076 Sr\n0.317462 0.634924 0.729923 Sr\n0.000000 0.000000 0.500000 C\n0.114917 0.229833 0.445517 N\n0.885082 0.770167 0.554483 N\n0.371304 0.742608 0.148939 Cl\n0.628695 0.257392 0.851061 Cl\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "C-Cl-N-Sr",
"density": 3.2105525649983444,
"density_atomic": 0.04729382849339063,
"volume": 148.01085517909084,
"volume_molar": 12.733460055663713,
"formula_full": "Sr2 C1 N2 Cl2",
"formula_reduced": "Sr2C(NCl)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 2.266523893571428,
"spacegroup": 12
},
{
"id": "jvasp-90484",
"created_at": "2022-09-04T14:36:05.261357Z",
"updated_at": "2022-09-04T14:36:05.261381Z",
"structure_string": "Sr2 Co2 O5\n1.0\n7.192986 -0.000000 -0.000000\n3.596493 4.524583 -0.000000\n3.596493 -0.000000 4.524583\nSr Co O\n2 2 5\ndirect\n0.303395 0.500000 0.500000 Sr\n0.696605 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n",
"nsites": 9,
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"elements": [
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"chemical_system": "Co-O-Sr",
"density": 4.207382135866414,
"density_atomic": 0.0611189909473826,
"volume": 147.25373996681503,
"volume_molar": 9.85314166129553,
"formula_full": "Sr2 Co2 O5",
"formula_reduced": "Sr2Co2O5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 2.2741679911111112,
"spacegroup": 139
},
{
"id": "jvasp-116798",
"created_at": "2022-09-04T14:38:52.532421Z",
"updated_at": "2022-09-04T14:38:52.532446Z",
"structure_string": "Sr4 Co4 O10\n1.0\n5.202169 0.081045 -7.427228\n-0.406628 5.141660 -7.458608\n-0.111582 -0.081045 9.067184\nSr Co O\n4 4 10\ndirect\n0.615792 0.620583 0.015835 Sr\n0.384208 0.400043 0.004791 Sr\n0.104748 0.120584 0.004792 Sr\n0.895252 0.900043 0.015835 Sr\n0.500000 0.009684 0.509684 Co\n0.000000 0.509684 0.509684 Co\n0.680243 0.221191 0.401433 Co\n0.319758 0.721192 0.540949 Co\n0.874522 0.374381 0.536927 O\n0.125478 0.662407 0.499860 O\n0.337454 0.874382 0.499860 O\n0.662547 0.162407 0.536927 O\n0.748405 0.256655 0.009679 O\n0.746976 0.756656 0.508250 O\n0.251595 0.261275 0.508251 O\n0.629271 0.882748 0.012018 O\n0.253023 0.761274 0.009679 O\n0.370728 0.382748 0.253476 O\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Co-O-Sr",
"density": 5.267346576303227,
"density_atomic": 0.07651667885581982,
"volume": 235.24282900356081,
"volume_molar": 7.870363494666965,
"formula_full": "Sr4 Co4 O10",
"formula_reduced": "Sr2Co2O5",
"formula_anonymous": "A2B2C5",
"energy_above_hull": 2.0749713244444448,
"spacegroup": 46
},
{
"id": "jvasp-94989",
"created_at": "2022-09-04T14:36:05.808257Z",
"updated_at": "2022-09-04T14:36:05.808282Z",
"structure_string": "Sr2 Co1 Br2 O2\n1.0\n3.824999 -0.000000 -0.874417\n-0.199897 3.819773 -0.874417\n0.153410 0.161648 9.474208\nSr Co Br O\n2 1 2 2\ndirect\n0.403617 0.403618 0.807235 Sr\n0.596381 0.596381 0.192763 Sr\n0.000000 0.000000 0.000000 Co\n0.178503 0.178503 0.357007 Br\n0.821496 0.821496 0.642993 Br\n-0.000000 0.500000 0.000001 O\n0.500000 0.000000 0.000001 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
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],
"chemical_system": "Br-Co-O-Sr",
"density": 5.070457683957029,
"density_atomic": 0.050177255226916344,
"volume": 139.50543863636892,
"volume_molar": 12.0017341179108,
"formula_full": "Sr2 Co1 Br2 O2",
"formula_reduced": "Sr2Co(BrO)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 0.8075326757142858,
"spacegroup": 139
},
{
"id": "jvasp-8616",
"created_at": "2022-09-04T14:36:31.735215Z",
"updated_at": "2022-09-04T14:36:31.735229Z",
"structure_string": "Sr2 Co1 Br2 O2\n1.0\n3.813710 0.000000 -0.922195\n-0.222997 3.807186 -0.922195\n0.272452 0.288876 9.473551\nSr Co Br O\n2 1 2 2\ndirect\n0.596330 0.596329 0.192658 Sr\n0.403669 0.403672 0.807342 Sr\n0.000000 0.000000 0.000000 Co\n0.178426 0.178427 0.356851 Br\n0.821573 0.821574 0.643147 Br\n0.500001 0.000000 -0.000000 O\n0.999999 0.500001 -0.000001 O\n",
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"elements": [
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],
"chemical_system": "Br-Co-O-Sr",
"density": 5.067632796178318,
"density_atomic": 0.05014930013412299,
"volume": 139.58320417789847,
"volume_molar": 12.008424332730351,
"formula_full": "Sr2 Co1 Br2 O2",
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"formula_anonymous": "AB2C2D2",
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"spacegroup": 139
},
{
"id": "jvasp-57036",
"created_at": "2022-09-04T14:36:38.449904Z",
"updated_at": "2022-09-04T14:36:38.449934Z",
"structure_string": "Sr2 Co1 Cl2 O2\n1.0\n3.787746 -0.000164 -0.955196\n-0.241328 3.781054 -0.957624\n0.141813 0.154967 8.549948\nSr Co Cl O\n2 1 2 2\ndirect\n0.391307 0.391305 0.782613 Sr\n0.608693 0.608697 0.217388 Sr\n-0.000001 0.000001 0.999999 Co\n0.813639 0.813634 0.627273 Cl\n0.186361 0.186367 0.372727 Cl\n0.499999 0.000001 0.999999 O\n-0.000000 0.499999 0.000000 O\n",
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"elements": [
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"density": 4.530063341975817,
"density_atomic": 0.056652987314005476,
"volume": 123.55923900714578,
"volume_molar": 10.629873278564492,
"formula_full": "Sr2 Co1 Cl2 O2",
"formula_reduced": "Sr2Co(ClO)2",
"formula_anonymous": "AB2C2D2",
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"spacegroup": 139
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{
"id": "jvasp-8609",
"created_at": "2022-09-04T14:37:07.295257Z",
"updated_at": "2022-09-04T14:37:07.295278Z",
"structure_string": "Sr2 Co1 Cl2 O2\n1.0\n3.783093 0.000000 -0.981297\n-0.254539 3.774519 -0.981297\n0.198036 0.211841 8.546393\nSr Co Cl O\n2 1 2 2\ndirect\n0.608693 0.608693 0.217385 Sr\n0.391308 0.391307 0.782614 Sr\n0.000000 0.000000 0.000000 Co\n0.186360 0.186362 0.372721 Cl\n0.813639 0.813638 0.627278 Cl\n0.500000 0.000000 -0.000000 O\n0.999998 0.500000 -0.000001 O\n",
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"volume": 123.60984062202273,
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"formula_full": "Sr2 Co1 Cl2 O2",
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"spacegroup": 139
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{
"id": "jvasp-112772",
"created_at": "2022-09-04T14:38:43.184340Z",
"updated_at": "2022-09-04T14:38:43.184364Z",
"structure_string": "Sr4 Co2 Cl2 O6\n1.0\n3.838179 -0.000000 0.000000\n0.000000 3.838179 0.000000\n-0.000000 -0.000000 14.616739\nSr Co Cl O\n4 2 2 6\ndirect\n-0.000000 0.500000 0.093754 Sr\n0.500000 0.000000 0.906246 Sr\n-0.000000 0.500000 0.341472 Sr\n0.500000 0.000000 0.658528 Sr\n0.500000 0.000000 0.209476 Co\n-0.000000 0.500000 0.790525 Co\n0.500000 0.000000 0.424992 Cl\n-0.000000 0.500000 0.575008 Cl\n-0.000000 0.500000 0.925272 O\n0.500000 0.000000 0.074728 O\n0.500000 0.500000 0.772652 O\n0.500000 0.500000 0.227348 O\n0.000000 0.000000 0.227348 O\n0.000000 0.000000 0.772652 O\n",
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"formula_full": "Sr4 Co2 Cl2 O6",
"formula_reduced": "Sr2CoClO3",
"formula_anonymous": "ABC2D3",
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"spacegroup": 129
},
{
"id": "jvasp-98260",
"created_at": "2022-09-04T14:35:48.954936Z",
"updated_at": "2022-09-04T14:35:48.954955Z",
"structure_string": "Sr2 Co1 Mo1 O6\n1.0\n4.776592 -0.029773 2.760744\n1.613708 4.495783 2.760585\n-0.000242 -0.000270 5.521212\nSr Co Mo O\n2 1 1 6\ndirect\n0.750001 0.750001 0.750003 Sr\n0.250000 0.249998 0.249997 Sr\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Mo\n0.748097 0.748098 0.251884 O\n0.747873 0.252102 0.252118 O\n0.252128 0.747898 0.747881 O\n0.251902 0.251903 0.748116 O\n0.747910 0.252115 0.747857 O\n0.252090 0.747885 0.252142 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.9541843011949585,
"density_atomic": 0.08414956247387405,
"volume": 118.83603082433974,
"volume_molar": 7.156473049838729,
"formula_full": "Sr2 Co1 Mo1 O6",
"formula_reduced": "Sr2CoMoO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.461269042,
"spacegroup": 225
}
]
}