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{
"id": "jvasp-95442",
"created_at": "2022-09-04T14:36:22.052653Z",
"updated_at": "2022-09-04T14:36:22.052672Z",
"structure_string": "Cu1 C2 S2 O6 F6\n1.0\n4.695334 0.016955 1.049816\n2.388266 4.259605 0.120444\n0.037073 -0.072638 10.691707\nCu C S O F\n1 2 2 6 6\ndirect\n0.500000 0.500000 0.000000 Cu\n0.054538 0.713811 0.665279 C\n0.945462 0.286189 0.334722 C\n0.057703 0.222317 0.155171 S\n0.942296 0.777682 0.844829 S\n0.363487 0.234185 0.119046 O\n0.781084 0.489494 0.118700 O\n0.636513 0.765815 0.880953 O\n0.906115 0.083686 0.873696 O\n0.093884 0.916314 0.126306 O\n0.218915 0.510505 0.881300 O\n0.183655 0.051888 0.380375 F\n0.661042 0.286241 0.379957 F\n0.338958 0.713758 0.620044 F\n0.816345 0.948111 0.619625 F\n0.088884 0.435812 0.627212 F\n0.911116 0.564188 0.372788 F\n",
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{
"id": "jvasp-29511",
"created_at": "2022-09-04T14:37:06.457848Z",
"updated_at": "2022-09-04T14:37:06.457874Z",
"structure_string": "Cu2 C2 Cl2 O2\n1.0\n3.631120 0.000000 0.000000\n0.000000 4.916052 0.000000\n0.000000 0.000000 8.092151\nCu C Cl O\n2 2 2 2\ndirect\n0.500000 0.501451 0.148287 Cu\n0.000000 0.001451 0.851713 Cu\n0.000000 0.216680 0.669731 C\n0.500000 0.716680 0.330269 C\n0.000000 0.190722 0.120952 Cl\n0.500000 0.690722 0.879048 Cl\n0.000000 0.346546 0.551661 O\n0.500000 0.846546 0.448339 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "C-Cl-Cu-O",
"density": 2.920067454996788,
"density_atomic": 0.055382038763404015,
"volume": 144.45116464882352,
"volume_molar": 10.87381558076439,
"formula_full": "Cu2 C2 Cl2 O2",
"formula_reduced": "CuCClO",
"formula_anonymous": "ABCD",
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"spacegroup": 31
},
{
"id": "jvasp-111073",
"created_at": "2022-09-04T14:38:38.080986Z",
"updated_at": "2022-09-04T14:38:38.081019Z",
"structure_string": "Cu1 Cl1\n1.0\n3.309618 0.020558 1.876201\n1.102660 3.120598 1.876201\n0.028877 0.020558 3.804321\nCu Cl\n1 1\ndirect\n0.991391 0.991392 0.991388 Cu\n0.241610 0.241611 0.241609 Cl\n",
"nsites": 2,
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"elements": [
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"chemical_system": "Cl-Cu",
"density": 4.220403204507479,
"density_atomic": 0.051345694744961624,
"volume": 38.95165913976172,
"volume_molar": 11.72861870875928,
"formula_full": "Cu1 Cl1",
"formula_reduced": "CuCl",
"formula_anonymous": "AB",
"energy_above_hull": 0.0,
"spacegroup": 216
},
{
"id": "jvasp-1201",
"created_at": "2022-09-04T14:36:47.546374Z",
"updated_at": "2022-09-04T14:36:47.546390Z",
"structure_string": "Cu1 Cl1\n1.0\n3.305767 -0.000000 1.908586\n1.101923 3.116707 1.908586\n0.000000 0.000000 3.817171\nCu Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Cu\n0.250000 0.250000 0.250000 Cl\n",
"nsites": 2,
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"elements": [
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"chemical_system": "Cl-Cu",
"density": 4.179940243325949,
"density_atomic": 0.05085341977675833,
"volume": 39.3287218200823,
"volume_molar": 11.842154935570951,
"formula_full": "Cu1 Cl1",
"formula_reduced": "CuCl",
"formula_anonymous": "AB",
"energy_above_hull": 0.0060899999999999,
"spacegroup": 216
},
{
"id": "jvasp-12510",
"created_at": "2022-09-04T14:37:27.820306Z",
"updated_at": "2022-09-04T14:37:27.820342Z",
"structure_string": "Cu8 Cl8\n1.0\n6.573816 -0.000000 -0.000000\n0.000000 6.573816 -0.000000\n0.000000 -0.000000 6.573816\nCu Cl\n8 8\ndirect\n0.618939 0.881062 0.118939 Cu\n0.881062 0.118939 0.618939 Cu\n0.118939 0.618939 0.881062 Cu\n0.381061 0.381061 0.381061 Cu\n0.381061 0.118939 0.881062 Cu\n0.118939 0.881062 0.381061 Cu\n0.881062 0.381061 0.118939 Cu\n0.618939 0.618939 0.618939 Cu\n0.155606 0.344394 0.655606 Cl\n0.344394 0.655606 0.155606 Cl\n0.655606 0.155606 0.344394 Cl\n0.844394 0.844394 0.844394 Cl\n0.844394 0.655606 0.344394 Cl\n0.655606 0.344394 0.844394 Cl\n0.344394 0.844394 0.655606 Cl\n0.155606 0.155606 0.155606 Cl\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Cl-Cu",
"density": 4.6293206150147395,
"density_atomic": 0.056320610059541455,
"volume": 284.0878318449498,
"volume_molar": 10.692605697334365,
"formula_full": "Cu8 Cl8",
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{
"id": "jvasp-54956",
"created_at": "2022-09-04T14:38:27.635467Z",
"updated_at": "2022-09-04T14:38:27.635488Z",
"structure_string": "Cu1 Cl1\n1.0\n3.126379 0.000000 1.805015\n1.042126 2.947578 1.805015\n0.000000 0.000000 3.610031\nCu Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500001 0.500000 0.500001 Cl\n",
"nsites": 2,
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"elements": [
"Cu",
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],
"chemical_system": "Cl-Cu",
"density": 4.941536899331904,
"density_atomic": 0.0601190533011336,
"volume": 33.26732358844859,
"volume_molar": 10.017025267905286,
"formula_full": "Cu1 Cl1",
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"spacegroup": 225
},
{
"id": "jvasp-102815",
"created_at": "2022-09-04T14:36:45.714408Z",
"updated_at": "2022-09-04T14:36:45.714424Z",
"structure_string": "Cu1 Cl2\n1.0\n3.161749 -0.140407 5.067347\n1.345155 2.864774 5.067347\n-0.232275 -0.140407 5.968309\nCu Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.747009 0.747005 0.747009 Cl\n0.252993 0.252992 0.252993 Cl\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Cl-Cu",
"density": 3.7200544668857125,
"density_atomic": 0.04998666804999794,
"volume": 60.016002606921575,
"volume_molar": 12.047493851713625,
"formula_full": "Cu1 Cl2",
"formula_reduced": "CuCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0120533333333333,
"spacegroup": 166
},
{
"id": "jvasp-105092",
"created_at": "2022-09-04T14:36:49.417100Z",
"updated_at": "2022-09-04T14:36:49.417129Z",
"structure_string": "Cu1 Cl2\n1.0\n4.517915 0.000000 0.000000\n0.000000 4.517915 0.000000\n0.000000 0.000000 3.680498\nCu Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500001 0.000000 -0.000000 Cl\n-0.000000 0.500001 -0.000000 Cl\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"chemical_system": "Cl-Cu",
"density": 2.9718964042870493,
"density_atomic": 0.03993360859698486,
"volume": 75.12469084064973,
"volume_molar": 15.080382093129181,
"formula_full": "Cu1 Cl2",
"formula_reduced": "CuCl2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0749799999999999,
"spacegroup": 123
},
{
"id": "jvasp-8734",
"created_at": "2022-09-04T14:37:05.925768Z",
"updated_at": "2022-09-04T14:37:05.925799Z",
"structure_string": "Cu1 Cl2\n1.0\n3.182811 -0.000000 0.914429\n1.593250 3.448542 0.450795\n0.045560 -0.035912 5.837769\nCu Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.262163 0.229963 0.245712 Cl\n0.737837 0.770037 0.754288 Cl\n",
"nsites": 3,
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"elements": [
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"density": 3.492234160828231,
"density_atomic": 0.046925428459202966,
"volume": 63.9312223352037,
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"formula_full": "Cu1 Cl2",
"formula_reduced": "CuCl2",
"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-8760",
"created_at": "2022-09-04T14:37:04.304261Z",
"updated_at": "2022-09-04T14:37:04.304281Z",
"structure_string": "Cu1 Cl4\n1.0\n7.367728 0.000000 -0.000000\n7.367728 6.486871 1.414154\n3.683865 4.991647 3.529227\nCu Cl\n1 4\ndirect\n0.236696 0.500123 0.026362 Cu\n0.120241 0.026034 0.207451 Cl\n0.646464 -0.026576 0.260222 Cl\n0.367750 0.500210 0.252982 Cl\n0.878849 0.500210 0.252982 Cl\n",
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"volume": 116.66563515206175,
"volume_molar": 14.051537534810397,
"formula_full": "Cu1 Cl4",
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"formula_anonymous": "AB4",
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"spacegroup": 42
},
{
"id": "jvasp-12061",
"created_at": "2022-09-04T14:36:53.092150Z",
"updated_at": "2022-09-04T14:36:53.092170Z",
"structure_string": "Cu2 Cl2 O4\n1.0\n0.000000 0.000000 3.658752\n6.135534 0.141178 0.000000\n-2.349108 5.669779 -0.000000\nCu Cl O\n2 2 4\ndirect\n0.500000 0.271661 0.271661 Cu\n0.000000 0.728338 0.728339 Cu\n0.750000 0.635578 0.364422 Cl\n0.250000 0.364421 0.635579 Cl\n0.286891 0.810029 0.005259 O\n0.713108 0.005259 0.810030 O\n0.213109 -0.005259 0.189971 O\n0.786891 0.189970 -0.005259 O\n",
"nsites": 8,
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"density": 3.385874817873142,
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"formula_full": "Cu2 Cl2 O4",
"formula_reduced": "CuClO2",
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"spacegroup": 20
},
{
"id": "jvasp-36810",
"created_at": "2022-09-04T14:38:14.475486Z",
"updated_at": "2022-09-04T14:38:14.475516Z",
"structure_string": "Cu2 Cl2 O4\n1.0\n3.545798 -0.026235 0.000076\n0.054768 6.702726 0.188623\n0.030276 3.378241 5.792252\nCu Cl O\n2 2 4\ndirect\n0.020814 0.756630 0.343202 Cu\n0.519990 0.086095 0.672411 Cu\n0.521266 0.632441 0.218222 Cl\n0.019642 0.210951 0.796715 Cl\n0.219103 0.832798 0.702567 O\n0.719419 0.010026 0.312949 O\n0.821724 0.116182 0.419211 O\n0.322009 0.726630 0.596302 O\n",
"nsites": 8,
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"density": 3.212855363013628,
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"formula_full": "Cu2 Cl2 O4",
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