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{
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{
"id": "jvasp-78980",
"created_at": "2022-09-04T14:36:39.697094Z",
"updated_at": "2022-09-04T14:36:39.697119Z",
"structure_string": "Zn1 Cu1 Pt2\n1.0\n0.000000 3.049452 3.049452\n3.049452 -0.000000 3.049452\n3.049452 3.049452 -0.000000\nZn Cu Pt\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Zn\n0.250001 0.250001 0.250001 Cu\n0.000000 0.000000 0.000000 Pt\n0.500001 0.500001 0.500001 Pt\n",
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"volume": 56.71466887523407,
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{
"id": "jvasp-21305",
"created_at": "2022-09-04T14:36:51.424376Z",
"updated_at": "2022-09-04T14:36:51.424401Z",
"structure_string": "Zn2 Cu2 Si4 O12\n1.0\n5.142240 0.204599 1.280082\n1.556682 6.628526 0.500252\n0.253752 -0.167144 6.820450\nZn Cu Si O\n2 2 4 12\ndirect\n0.749999 0.234907 0.765093 Zn\n0.250000 0.765094 0.234907 Zn\n0.249998 0.105354 0.894648 Cu\n0.749998 0.894650 0.105352 Cu\n0.242365 0.216248 0.386869 Si\n0.257633 0.613132 0.783752 Si\n0.742365 0.386870 0.216247 Si\n0.757634 0.783753 0.613131 Si\n0.633554 0.968047 0.789713 O\n0.866445 0.210285 0.031954 O\n0.626754 0.615392 0.138559 O\n0.873244 0.861443 0.384608 O\n0.373244 0.384608 0.861441 O\n0.013845 0.618058 0.676443 O\n0.986153 0.381944 0.323557 O\n0.513846 0.676444 0.618058 O\n0.366444 0.031954 0.210286 O\n0.486154 0.323559 0.381942 O\n0.126755 0.138559 0.615392 O\n0.133555 0.789716 0.968046 O\n",
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"formula_full": "Zn2 Cu2 Si4 O12",
"formula_reduced": "ZnCu(SiO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-117396",
"created_at": "2022-09-04T14:38:27.294923Z",
"updated_at": "2022-09-04T14:38:27.294943Z",
"structure_string": "Zn2 Cu2 Si4 O12\n1.0\n6.528099 -0.008921 1.888233\n-0.130080 6.526809 1.888233\n-0.028826 -0.029366 5.278862\nZn Cu Si O\n2 2 4 12\ndirect\n0.763046 0.236954 0.749999 Zn\n0.236954 0.763046 0.249999 Zn\n0.895607 0.104393 0.249999 Cu\n0.104393 0.895607 0.749999 Cu\n0.386594 0.216171 0.243415 Si\n0.783829 0.613406 0.256584 Si\n0.216171 0.386594 0.743415 Si\n0.613406 0.783829 0.756584 Si\n0.790575 0.967661 0.634393 O\n0.032338 0.209424 0.865606 O\n0.137518 0.614930 0.626962 O\n0.385069 0.862482 0.873037 O\n0.862482 0.385070 0.373037 O\n0.677321 0.615816 0.011313 O\n0.322679 0.384183 0.988686 O\n0.615816 0.677321 0.511313 O\n0.209424 0.032339 0.365606 O\n0.384184 0.322679 0.488686 O\n0.614930 0.137518 0.126962 O\n0.967661 0.790576 0.134392 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cu-O-Si-Zn",
"density": 4.137717856773442,
"density_atomic": 0.08863726037934468,
"volume": 225.6387428312331,
"volume_molar": 6.794141351195633,
"formula_full": "Zn2 Cu2 Si4 O12",
"formula_reduced": "ZnCu(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.027864905,
"spacegroup": 15
},
{
"id": "jvasp-2154",
"created_at": "2022-09-04T14:35:42.679069Z",
"updated_at": "2022-09-04T14:35:42.679091Z",
"structure_string": "Zn2 F4\n1.0\n4.745809 0.000000 0.000000\n0.000000 4.745809 0.000000\n0.000000 0.000000 3.179803\nZn F\n2 4\ndirect\n0.500000 0.500000 0.499999 Zn\n0.000000 0.000000 0.000000 Zn\n0.696844 0.696844 0.000000 F\n0.196843 0.803157 0.499999 F\n0.303157 0.303157 0.000000 F\n0.803157 0.196843 0.499999 F\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "F-Zn",
"density": 4.795162098993239,
"density_atomic": 0.08377810340387323,
"volume": 71.6177587725459,
"volume_molar": 7.188203737399937,
"formula_full": "Zn2 F4",
"formula_reduced": "ZnF2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 136
},
{
"id": "jvasp-10157",
"created_at": "2022-09-04T14:37:10.181338Z",
"updated_at": "2022-09-04T14:37:10.181356Z",
"structure_string": "Zn4 F8\n1.0\n4.707679 0.000000 0.000000\n-0.000000 5.213994 0.000000\n0.000000 0.000000 5.739326\nZn F\n4 8\ndirect\n0.500000 0.749999 0.662803 Zn\n0.000000 0.250000 0.837198 Zn\n0.500000 0.250000 0.337197 Zn\n0.000000 0.749999 0.162803 Zn\n0.732591 0.079848 0.610997 F\n0.232591 0.920151 0.889004 F\n0.767409 0.579847 0.889004 F\n0.267409 0.420152 0.610997 F\n0.732591 0.579847 0.389004 F\n0.232591 0.420152 0.110997 F\n0.767409 0.079848 0.110997 F\n0.267409 0.920151 0.389004 F\n",
"nsites": 12,
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"elements": [
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"chemical_system": "F-Zn",
"density": 4.875461726397899,
"density_atomic": 0.08518104877863181,
"volume": 140.87640586799483,
"volume_molar": 7.069812882499623,
"formula_full": "Zn4 F8",
"formula_reduced": "ZnF2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.00046,
"spacegroup": 60
},
{
"id": "jvasp-15949",
"created_at": "2022-09-04T14:37:04.679183Z",
"updated_at": "2022-09-04T14:37:04.679207Z",
"structure_string": "Zn1 Fe3 C1\n1.0\n3.771305 -0.000000 0.000000\n-0.000000 3.771305 -0.000000\n0.000000 -0.000000 3.771305\nZn Fe C\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500001 0.000000 0.500001 Fe\n0.000000 0.500001 0.500001 Fe\n0.500001 0.500001 0.000000 Fe\n0.500001 0.500001 0.500001 C\n",
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"elements": [
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"Fe",
"C"
],
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"density": 7.583329095031097,
"density_atomic": 0.09321698104886847,
"volume": 53.638295766935194,
"volume_molar": 6.460347344699919,
"formula_full": "Zn1 Fe3 C1",
"formula_reduced": "ZnFe3C",
"formula_anonymous": "ABC3",
"energy_above_hull": 3.13957138,
"spacegroup": 221
},
{
"id": "jvasp-9539",
"created_at": "2022-09-04T14:37:28.448639Z",
"updated_at": "2022-09-04T14:37:28.448647Z",
"structure_string": "Zn2 Fe2 F8\n1.0\n-5.079452 0.007154 0.148803\n-0.008020 -5.254197 -0.007406\n2.359142 2.616262 5.071554\nZn Fe F\n2 2 8\ndirect\n0.265343 0.221392 0.509496 Zn\n0.765408 0.788740 0.509546 Zn\n-0.014866 0.531051 0.018886 Fe\n0.485176 -0.011476 0.018949 Fe\n0.366411 0.824175 0.263992 F\n0.179851 0.547109 0.771155 F\n0.684621 0.203602 0.708390 F\n0.679921 0.724770 0.771248 F\n0.766978 0.424141 0.216134 F\n0.866431 0.940408 0.264019 F\n0.266979 0.292613 0.216120 F\n0.184656 0.005505 0.708446 F\n",
"nsites": 12,
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"elements": [
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"Fe",
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],
"chemical_system": "F-Fe-Zn",
"density": 4.7782551139503715,
"density_atomic": 0.08753056470960681,
"volume": 137.094968366895,
"volume_molar": 6.880043308276574,
"formula_full": "Zn2 Fe2 F8",
"formula_reduced": "ZnFeF4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 9
},
{
"id": "jvasp-17898",
"created_at": "2022-09-04T14:36:37.252816Z",
"updated_at": "2022-09-04T14:36:37.252851Z",
"structure_string": "Zn1 Fe1 F6\n1.0\n4.461214 0.065712 2.932359\n1.615327 4.159022 2.932359\n0.094516 0.065711 5.337811\nZn Fe F\n1 1 6\ndirect\n0.500001 0.499999 0.500000 Zn\n0.000000 0.000000 0.000000 Fe\n0.370219 0.105789 0.763405 F\n0.105790 0.763405 0.370219 F\n0.236596 0.629781 0.894211 F\n0.894211 0.236594 0.629782 F\n0.629782 0.894210 0.236595 F\n0.763405 0.370218 0.105790 F\n",
"nsites": 8,
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"density": 4.035883841284578,
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"volume": 96.78983926279031,
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"formula_full": "Zn1 Fe1 F6",
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"spacegroup": 148
},
{
"id": "jvasp-93301",
"created_at": "2022-09-04T14:36:21.060020Z",
"updated_at": "2022-09-04T14:36:21.060047Z",
"structure_string": "Zn1 Fe2 N2\n1.0\n3.528988 0.000000 0.000000\n0.000000 3.528988 0.000000\n0.000000 0.000000 4.864512\nZn Fe N\n1 2 2\ndirect\n0.000000 0.000000 0.250000 Zn\n0.500000 0.500000 0.985896 Fe\n0.500000 0.500000 0.514103 Fe\n0.500000 0.000000 0.510808 N\n0.000000 0.500000 0.989191 N\n",
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"volume": 60.58144698658415,
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"formula_full": "Zn1 Fe2 N2",
"formula_reduced": "Zn(FeN)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.3953615799999994,
"spacegroup": 115
},
{
"id": "jvasp-9289",
"created_at": "2022-09-04T14:37:33.438892Z",
"updated_at": "2022-09-04T14:37:33.438922Z",
"structure_string": "Zn4 Fe4 O8\n1.0\n3.038462 0.010021 -0.007982\n-0.122730 7.829567 0.043737\n-0.694552 0.005261 8.050792\nZn Fe O\n4 4 8\ndirect\n0.350957 0.052064 0.703516 Zn\n0.624815 0.927854 0.268288 Zn\n0.769775 0.736456 0.896027 Zn\n0.205973 0.243458 0.075768 Zn\n0.016285 0.310159 0.408813 Fe\n0.709706 0.401602 0.734448 Fe\n0.266066 0.578321 0.237345 Fe\n-0.040523 0.669751 0.562985 Fe\n0.436066 0.737820 0.425671 O\n0.741857 0.393746 0.188320 O\n0.233908 0.586171 0.783479 O\n0.539700 0.242095 0.546129 O\n0.128447 0.084270 0.256662 O\n0.212680 0.250527 0.844019 O\n0.847318 0.895647 0.715135 O\n0.763079 0.729393 0.127778 O\n",
"nsites": 16,
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],
"chemical_system": "Fe-O-Zn",
"density": 5.3157627678434896,
"density_atomic": 0.08355415795543952,
"volume": 191.4925647211118,
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"formula_full": "Zn4 Fe4 O8",
"formula_reduced": "ZnFeO2",
"formula_anonymous": "ABC2",
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"spacegroup": 2
},
{
"id": "jvasp-9831",
"created_at": "2022-09-04T14:38:34.338953Z",
"updated_at": "2022-09-04T14:38:34.338970Z",
"structure_string": "Zn4 Fe4 O8\n1.0\n3.014382 -0.054479 -0.020586\n-1.280678 -7.814727 0.028831\n-1.314013 0.229709 -8.090007\nZn Fe O\n4 4 8\ndirect\n0.413674 0.052696 0.295718 Zn\n0.590523 0.927221 0.732476 Zn\n0.839124 0.735379 0.100482 Zn\n0.165027 0.244534 0.927723 Zn\n0.357762 0.305399 0.597452 Fe\n0.816887 0.404223 0.266596 Fe\n0.187238 0.575696 0.761606 Fe\n0.646396 0.674524 0.430753 Fe\n0.225915 0.736187 0.574839 O\n0.681347 0.394149 0.820555 O\n0.322802 0.585766 0.207653 O\n0.778237 0.243735 0.453365 O\n0.156980 0.086865 0.743304 O\n0.231508 0.246648 0.159227 O\n-0.152792 0.893050 0.284899 O\n0.772605 0.733265 0.868976 O\n",
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"volume": 191.3368228647376,
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"formula_full": "Zn4 Fe4 O8",
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"formula_anonymous": "ABC2",
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"spacegroup": 2
},
{
"id": "jvasp-13280",
"created_at": "2022-09-04T14:38:36.077885Z",
"updated_at": "2022-09-04T14:38:36.077908Z",
"structure_string": "Zn2 Fe4 O8\n1.0\n5.909034 -0.131841 -0.093226\n2.840339 4.919611 -0.000000\n2.840339 1.639871 4.638253\nZn Fe O\n2 4 8\ndirect\n0.012096 -0.004032 -0.004032 Zn\n0.111200 0.629600 0.629599 Zn\n0.256850 0.247717 0.247717 Fe\n0.626837 0.137398 0.617882 Fe\n0.626837 0.617883 0.137397 Fe\n0.626837 0.617883 0.617882 Fe\n0.396649 0.375409 0.375408 O\n0.396649 0.375409 0.852531 O\n0.396649 0.852532 0.375408 O\n0.870244 0.376586 0.376584 O\n0.418897 0.860368 0.860367 O\n0.836753 0.409654 0.876796 O\n0.836753 0.876797 0.409652 O\n0.836753 0.876797 0.876796 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.10186258720484138,
"volume": 137.4400590458849,
"volume_molar": 5.912024154550217,
"formula_full": "Zn2 Fe4 O8",
"formula_reduced": "Zn(FeO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.239196485714285,
"spacegroup": 160
}
]
}