HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=10262",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=10260",
"results": [
{
"id": "mp-562267",
"created_at": "2022-09-04T14:44:40.781531Z",
"structure_string": "Co8 Sn2 C32 O32\n1.0\n0.000000 8.819701 8.819701\n8.819701 0.000000 8.819701\n8.819701 8.819701 0.000000\nCo Sn C O\n8 2 32 32\ndirect\n0.911021 0.911021 0.266937 Co\n0.411021 0.411021 0.411021 Co\n0.911021 0.911021 0.911021 Co\n0.766937 0.411021 0.411021 Co\n0.911021 0.266937 0.911021 Co\n0.266937 0.911021 0.911021 Co\n0.411021 0.766937 0.411021 Co\n0.411021 0.411021 0.766937 Co\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.254585 0.762090 0.041627 C\n0.762090 0.941698 0.041627 C\n0.353187 0.940440 0.353187 C\n0.754585 0.541627 0.262090 C\n0.353187 0.353187 0.353187 C\n0.754585 0.441698 0.541627 C\n0.254585 0.041627 0.941698 C\n0.440440 0.853187 0.853187 C\n0.853187 0.853187 0.853187 C\n0.441698 0.262090 0.541627 C\n0.254585 0.941698 0.762090 C\n0.041627 0.941698 0.254585 C\n0.762090 0.041627 0.254585 C\n0.853187 0.853187 0.440440 C\n0.853187 0.440440 0.853187 C\n0.541627 0.262090 0.754585 C\n0.441698 0.541627 0.754585 C\n0.041627 0.254585 0.762090 C\n0.940440 0.353187 0.353187 C\n0.541627 0.441698 0.262090 C\n0.941698 0.041627 0.762090 C\n0.941698 0.254585 0.041627 C\n0.262090 0.541627 0.441698 C\n0.941698 0.762090 0.254585 C\n0.041627 0.762090 0.941698 C\n0.762090 0.254585 0.941698 C\n0.541627 0.754585 0.441698 C\n0.262090 0.754585 0.541627 C\n0.353187 0.353187 0.940440 C\n0.441698 0.754585 0.262090 C\n0.754585 0.262090 0.441698 C\n0.262090 0.441698 0.754585 C\n0.623601 0.160373 0.759399 O\n0.315423 0.315423 0.053730 O\n0.759399 0.160373 0.456627 O\n0.123601 0.660373 0.956627 O\n0.815423 0.815423 0.815423 O\n0.553730 0.815423 0.815423 O\n0.660373 0.956627 0.123601 O\n0.759399 0.456627 0.623601 O\n0.623601 0.456627 0.160373 O\n0.160373 0.623601 0.456627 O\n0.123601 0.956627 0.259399 O\n0.815423 0.553730 0.815423 O\n0.956627 0.660373 0.259399 O\n0.456627 0.623601 0.759399 O\n0.160373 0.759399 0.623601 O\n0.160373 0.456627 0.759399 O\n0.123601 0.259399 0.660373 O\n0.315423 0.053730 0.315423 O\n0.259399 0.660373 0.123601 O\n0.053730 0.315423 0.315423 O\n0.956627 0.259399 0.123601 O\n0.660373 0.123601 0.259399 O\n0.456627 0.759399 0.160373 O\n0.456627 0.160373 0.623601 O\n0.259399 0.956627 0.660373 O\n0.660373 0.259399 0.956627 O\n0.259399 0.123601 0.956627 O\n0.623601 0.759399 0.456627 O\n0.815423 0.815423 0.553730 O\n0.759399 0.623601 0.160373 O\n0.315423 0.315423 0.315423 O\n0.956627 0.123601 0.660373 O\n",
"nsites": 74,
"nelements": 4,
"elements": [
"Co",
"Sn",
"C",
"O"
],
"chemical_system": "C-Co-O-Sn",
"density": 1.9426252811834759,
"density_atomic": 0.05393120667704051,
"volume": 1372.1183811654475,
"volume_molar": 11.166337879407644,
"formula_full": "Co8 Sn2 C32 O32",
"formula_reduced": "Co4Sn(CO)16",
"formula_anonymous": "AB4C16D16",
"energy": -578.61322234,
"energy_per_atom": -7.819097599189189,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -543.52522234,
"band_gap": 2.1266,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0797718,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.648000Z",
"spacegroup": 219
},
{
"id": "mp-651279",
"created_at": "2022-09-04T14:45:54.117341Z",
"structure_string": "Co8 Si2 C28 O28\n1.0\n6.295085 6.843061 0.000000\n-6.295085 6.843061 0.000000\n0.000000 2.323865 12.194487\nCo Si C O\n8 2 28 28\ndirect\n0.958475 0.271166 0.837562 Co\n0.728834 0.041525 0.662438 Co\n0.693326 0.314593 0.918453 Co\n0.271166 0.958475 0.337562 Co\n0.314593 0.693326 0.418453 Co\n0.041525 0.728834 0.162438 Co\n0.306674 0.685407 0.081547 Co\n0.685407 0.306674 0.581547 Co\n0.760838 0.239162 0.750000 Si\n0.239162 0.760838 0.250000 Si\n0.506024 0.340283 0.650004 C\n0.924306 0.860654 0.224582 C\n0.226833 0.530293 0.444895 C\n0.075694 0.139346 0.775418 C\n0.834678 0.149709 0.941654 C\n0.139346 0.075694 0.275418 C\n0.052785 0.310517 0.944790 C\n0.659717 0.493976 0.849996 C\n0.947215 0.689483 0.055210 C\n0.362870 0.713047 0.549570 C\n0.469707 0.773167 0.055105 C\n0.997073 0.436981 0.750422 C\n0.530293 0.226833 0.944895 C\n0.165322 0.850291 0.058346 C\n0.860654 0.924306 0.724582 C\n0.436981 0.997073 0.250422 C\n0.340283 0.506024 0.150004 C\n0.637130 0.286953 0.450430 C\n0.002927 0.563019 0.249578 C\n0.563019 0.002927 0.749578 C\n0.493976 0.659717 0.349996 C\n0.773167 0.469707 0.555105 C\n0.310517 0.052785 0.444790 C\n0.286953 0.637130 0.950430 C\n0.850291 0.165322 0.558346 C\n0.713047 0.362870 0.049570 C\n0.149709 0.834678 0.441654 C\n0.689483 0.947215 0.555210 C\n0.159878 0.058756 0.734131 O\n0.457486 0.967939 0.803861 O\n0.337205 0.112507 0.514419 O\n0.965895 0.163256 0.505306 O\n0.112507 0.337205 0.014419 O\n0.840122 0.941244 0.265869 O\n0.822440 0.581914 0.532686 O\n0.581914 0.822440 0.032686 O\n0.836744 0.034105 0.994694 O\n0.389178 0.360517 0.693827 O\n0.058756 0.159878 0.234131 O\n0.610822 0.639483 0.306173 O\n0.418086 0.177560 0.967314 O\n0.606840 0.272616 0.365625 O\n0.272616 0.606840 0.865625 O\n0.032061 0.542514 0.696139 O\n0.393160 0.727384 0.634375 O\n0.887493 0.662795 0.985581 O\n0.360517 0.389178 0.193827 O\n0.034105 0.836744 0.494694 O\n0.662795 0.887493 0.485581 O\n0.941244 0.840122 0.765869 O\n0.727384 0.393160 0.134375 O\n0.967939 0.457486 0.303861 O\n0.542514 0.032061 0.196139 O\n0.163256 0.965895 0.005306 O\n0.177560 0.418086 0.467314 O\n0.639483 0.610822 0.806173 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Co",
"Si",
"C",
"O"
],
"chemical_system": "C-Co-O-Si",
"density": 2.0735317886719313,
"density_atomic": 0.06282006694360594,
"volume": 1050.6197018103899,
"volume_molar": 9.586332923532417,
"formula_full": "Co8 Si2 C28 O28",
"formula_reduced": "Co4Si(CO)14",
"formula_anonymous": "AB4C14D14",
"energy": -515.49917465,
"energy_per_atom": -7.81059355530303,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -483.30117465,
"band_gap": 2.5423,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026469,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.881000Z",
"spacegroup": 15
},
{
"id": "mp-1195181",
"created_at": "2022-09-04T14:44:17.827889Z",
"structure_string": "Co16 Se12 Cl8 O36\n1.0\n8.085771 0.000000 0.000000\n0.000000 9.834720 0.000000\n0.000000 0.000000 14.612497\nCo Se Cl O\n16 12 8 36\ndirect\n0.033290 0.265249 0.873018 Co\n0.533290 0.234751 0.626982 Co\n0.966710 0.734751 0.373018 Co\n0.466710 0.765249 0.126982 Co\n0.966710 0.734751 0.126982 Co\n0.466710 0.765249 0.373018 Co\n0.033290 0.265249 0.626982 Co\n0.533290 0.234751 0.873018 Co\n0.796275 0.498917 0.977614 Co\n0.296275 0.001083 0.522386 Co\n0.203725 0.501083 0.477614 Co\n0.703725 0.998917 0.022386 Co\n0.203725 0.501083 0.022386 Co\n0.703725 0.998917 0.477614 Co\n0.796275 0.498917 0.522386 Co\n0.296275 0.001083 0.977614 Co\n0.028151 0.212391 0.078107 Se\n0.528151 0.287609 0.421893 Se\n0.971849 0.787609 0.578107 Se\n0.471849 0.712391 0.921893 Se\n0.971849 0.787609 0.921893 Se\n0.471849 0.712391 0.578107 Se\n0.028151 0.212391 0.421893 Se\n0.528151 0.287609 0.078107 Se\n0.743419 0.457821 0.750000 Se\n0.243419 0.042179 0.750000 Se\n0.256581 0.542179 0.250000 Se\n0.756581 0.957821 0.250000 Se\n0.270109 0.413159 0.869547 Cl\n0.770109 0.086841 0.630453 Cl\n0.729891 0.586841 0.369547 Cl\n0.229891 0.913159 0.130453 Cl\n0.729891 0.586841 0.130453 Cl\n0.229891 0.913159 0.369547 Cl\n0.270109 0.413159 0.630453 Cl\n0.770109 0.086841 0.869547 Cl\n0.834938 0.146007 0.091294 O\n0.334938 0.353993 0.408706 O\n0.165062 0.853993 0.591294 O\n0.665062 0.646007 0.908706 O\n0.165062 0.853993 0.908706 O\n0.665062 0.646007 0.591294 O\n0.834938 0.146007 0.408706 O\n0.334938 0.353993 0.091294 O\n0.864701 0.412892 0.843393 O\n0.364701 0.087108 0.656607 O\n0.135299 0.587108 0.343393 O\n0.635299 0.912892 0.156607 O\n0.135299 0.587108 0.156607 O\n0.635299 0.912892 0.343393 O\n0.864701 0.412892 0.656607 O\n0.364701 0.087108 0.843393 O\n0.594897 0.326863 0.750000 O\n0.094897 0.173137 0.750000 O\n0.405103 0.673137 0.250000 O\n0.905103 0.826863 0.250000 O\n0.991465 0.367750 0.019956 O\n0.491465 0.132250 0.480044 O\n0.008535 0.632250 0.519956 O\n0.508535 0.867750 0.980044 O\n0.008535 0.632250 0.980044 O\n0.508535 0.867750 0.519956 O\n0.991465 0.367750 0.480044 O\n0.491465 0.132250 0.019956 O\n0.103819 0.135798 0.977700 O\n0.603819 0.364202 0.522300 O\n0.896181 0.864202 0.477700 O\n0.396181 0.635798 0.022300 O\n0.896181 0.864202 0.022300 O\n0.396181 0.635798 0.477700 O\n0.103819 0.135798 0.522300 O\n0.603819 0.364202 0.977700 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Co",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Co-O-Se",
"density": 3.9299078879051423,
"density_atomic": 0.061961885409938994,
"volume": 1162.0046666373848,
"volume_molar": 9.719105092037788,
"formula_full": "Co16 Se12 Cl8 O36",
"formula_reduced": "Co4Se3Cl2O9",
"formula_anonymous": "A2B3C4D9",
"energy": -442.34006673,
"energy_per_atom": -6.143612037916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.48806673,
"band_gap": 2.4618,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 47.9998771,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.788000Z",
"spacegroup": 62
},
{
"id": "mp-1226060",
"created_at": "2022-09-04T14:40:22.065705Z",
"structure_string": "Co4 Sb1 O8\n1.0\n2.993065 5.101282 0.000000\n-2.993065 5.101282 0.000000\n0.000000 3.257386 4.837744\nCo Sb O\n4 1 8\ndirect\n0.381980 0.381980 0.888775 Co\n0.618020 0.618020 0.111225 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Sb\n0.255955 0.255955 0.293892 O\n0.241627 0.241627 0.754236 O\n0.262464 0.782968 0.740647 O\n0.782968 0.262464 0.740647 O\n0.744045 0.744045 0.706108 O\n0.758373 0.758373 0.245764 O\n0.737536 0.217032 0.259353 O\n0.217032 0.737536 0.259353 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Co",
"Sb",
"O"
],
"chemical_system": "Co-O-Sb",
"density": 5.457066173190034,
"density_atomic": 0.0879984440311463,
"volume": 147.7298848079491,
"volume_molar": 6.843462775169654,
"formula_full": "Co4 Sb1 O8",
"formula_reduced": "Co4SbO8",
"formula_anonymous": "AB4C8",
"energy": -89.72340736,
"energy_per_atom": -6.901800566153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.67540736,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0705125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.670000Z",
"spacegroup": 12
},
{
"id": "mp-1245575",
"created_at": "2022-09-04T14:47:05.302937Z",
"structure_string": "Co8 Ru2 N8\n1.0\n4.779346 -0.257033 -0.322487\n1.535261 4.419864 -0.014457\n0.691874 2.020766 7.876427\nCo Ru N\n8 2 8\ndirect\n0.787167 0.590128 0.215701 Co\n0.212833 0.409872 0.784299 Co\n0.740304 0.257915 0.936550 Co\n0.259696 0.742085 0.063450 Co\n0.746805 0.459743 0.560789 Co\n0.253195 0.540257 0.439211 Co\n0.222872 0.970021 0.634856 Co\n0.777128 0.029979 0.365144 Co\n0.730487 0.838672 0.774257 Ru\n0.269513 0.161328 0.225743 Ru\n0.972010 0.740449 0.587182 N\n0.027990 0.259551 0.412818 N\n0.857771 0.823372 0.008960 N\n0.142229 0.176628 0.991040 N\n0.405961 0.656421 0.857526 N\n0.594039 0.343579 0.142474 N\n0.537550 0.762697 0.364089 N\n0.462450 0.237303 0.635911 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"Ru",
"N"
],
"chemical_system": "Co-N-Ru",
"density": 7.69149964193006,
"density_atomic": 0.10612073602929656,
"volume": 169.61812246600675,
"volume_molar": 5.674801160762283,
"formula_full": "Co8 Ru2 N8",
"formula_reduced": "Co4RuN4",
"formula_anonymous": "AB4C4",
"energy": -138.73388168,
"energy_per_atom": -7.707437871111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.84588168,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.029211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.749000Z",
"spacegroup": 2
},
{
"id": "mp-1226024",
"created_at": "2022-09-04T14:45:52.715901Z",
"structure_string": "Co4 Ru1\n1.0\n10.307564 -1.283806 0.000000\n10.307564 1.283806 0.000000\n10.147666 0.000000 2.217860\nCo Ru\n4 1\ndirect\n0.596822 0.596822 0.596822 Co\n0.199431 0.199431 0.199431 Co\n0.800569 0.800569 0.800569 Co\n0.403178 0.403178 0.403178 Co\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Co",
"Ru"
],
"chemical_system": "Co-Ru",
"density": 9.528075721957192,
"density_atomic": 0.08518251124499913,
"volume": 58.69749467257621,
"volume_molar": 7.0696915035520815,
"formula_full": "Co4 Ru1",
"formula_reduced": "Co4Ru",
"formula_anonymous": "AB4",
"energy": -37.0403411,
"energy_per_atom": -7.40806822,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.0403411,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5110513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.151000Z",
"spacegroup": 166
},
{
"id": "mp-1226041",
"created_at": "2022-09-04T14:42:22.726128Z",
"structure_string": "Co4 Re1\n1.0\n-1.840254 -1.840254 0.000000\n0.000000 1.840254 -1.840254\n7.154058 -5.313803 -5.313803\nCo Re\n4 1\ndirect\n0.807584 0.403792 0.211376 Co\n0.602376 0.801188 0.403565 Co\n0.397624 0.198812 0.596435 Co\n0.192416 0.596208 0.788624 Co\n0.000000 0.000000 0.000000 Re\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Co",
"Re"
],
"chemical_system": "Co-Re",
"density": 11.635140424742282,
"density_atomic": 0.08303134326938594,
"volume": 60.21822366257592,
"volume_molar": 7.252852384263899,
"formula_full": "Co4 Re1",
"formula_reduced": "Co4Re",
"formula_anonymous": "AB4",
"energy": -39.41578307,
"energy_per_atom": -7.883156614000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.41578307,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004482,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.659000Z",
"spacegroup": 166
},
{
"id": "mp-653887",
"created_at": "2022-09-04T14:43:11.441365Z",
"structure_string": "Co16 Pb4 C64 O64\n1.0\n12.259469 0.000000 0.000000\n0.000000 12.344848 0.000000\n0.000000 0.000000 17.287411\nCo Pb C O\n16 4 64 64\ndirect\n0.232734 0.933024 0.010191 Co\n0.937121 0.268189 0.177458 Co\n0.732734 0.433024 0.989809 Co\n0.437121 0.768189 0.822542 Co\n0.937121 0.231811 0.677458 Co\n0.767266 0.066976 0.989809 Co\n0.562879 0.268189 0.677458 Co\n0.267266 0.933024 0.510191 Co\n0.267266 0.566976 0.010191 Co\n0.062879 0.768189 0.322542 Co\n0.437121 0.731811 0.322542 Co\n0.562879 0.231811 0.177458 Co\n0.732734 0.066976 0.489809 Co\n0.767266 0.433024 0.489809 Co\n0.232734 0.566976 0.510191 Co\n0.062879 0.731811 0.822542 Co\n0.750000 0.250000 0.584509 Pb\n0.750000 0.250000 0.084509 Pb\n0.250000 0.750000 0.915491 Pb\n0.250000 0.750000 0.415491 Pb\n0.277612 0.495339 0.426523 C\n0.282429 0.048702 0.568278 C\n0.833426 0.370334 0.930846 C\n0.646526 0.352559 0.735864 C\n0.446209 0.277811 0.736818 C\n0.404860 0.609685 0.019302 C\n0.777612 0.504661 0.073477 C\n0.932130 0.375558 0.680938 C\n0.146526 0.852559 0.264136 C\n0.722388 0.995339 0.073477 C\n0.567870 0.375558 0.180938 C\n0.666574 0.370334 0.430846 C\n0.222388 0.495339 0.926523 C\n0.567870 0.124442 0.680938 C\n0.646526 0.147441 0.235864 C\n0.782429 0.951298 0.931722 C\n0.053791 0.222189 0.736818 C\n0.333426 0.870334 0.069154 C\n0.333426 0.629666 0.569154 C\n0.853474 0.147441 0.735864 C\n0.067870 0.624442 0.319062 C\n0.595140 0.109685 0.480698 C\n0.404860 0.890315 0.519302 C\n0.995420 0.329358 0.094472 C\n0.995420 0.170642 0.594472 C\n0.004580 0.670643 0.905528 C\n0.432130 0.875558 0.319062 C\n0.932130 0.124442 0.180938 C\n0.504580 0.329358 0.594472 C\n0.146526 0.647441 0.764136 C\n0.004580 0.829357 0.405528 C\n0.166574 0.629666 0.069154 C\n0.222388 0.004661 0.426523 C\n0.166574 0.870334 0.569154 C\n0.053791 0.277811 0.236818 C\n0.282429 0.451298 0.068278 C\n0.946209 0.722189 0.763182 C\n0.432130 0.624442 0.819062 C\n0.853474 0.352559 0.235864 C\n0.504580 0.170642 0.094472 C\n0.217571 0.451298 0.568278 C\n0.717571 0.548702 0.931722 C\n0.904860 0.390315 0.480698 C\n0.782429 0.548702 0.431722 C\n0.353474 0.647441 0.264136 C\n0.553791 0.777811 0.763182 C\n0.277612 0.004661 0.926523 C\n0.495420 0.829357 0.905528 C\n0.717571 0.951298 0.431722 C\n0.904860 0.109685 0.980698 C\n0.946209 0.777811 0.263182 C\n0.722388 0.504661 0.573477 C\n0.095140 0.890315 0.019302 C\n0.095140 0.609685 0.519302 C\n0.067870 0.875558 0.819062 C\n0.553791 0.722189 0.263182 C\n0.446209 0.222189 0.236818 C\n0.777612 0.995339 0.573477 C\n0.666574 0.129666 0.930846 C\n0.833426 0.129666 0.430846 C\n0.217571 0.048702 0.068278 C\n0.495420 0.670643 0.405528 C\n0.353474 0.852559 0.764136 C\n0.595140 0.390315 0.980698 C\n0.869909 0.784537 0.224451 O\n0.130091 0.284537 0.275549 O\n0.630091 0.715463 0.224451 O\n0.305400 0.589675 0.223576 O\n0.194042 0.057844 0.375083 O\n0.059939 0.969118 0.815173 O\n0.940061 0.030882 0.184827 O\n0.194042 0.442156 0.875083 O\n0.206550 0.124830 0.106453 O\n0.559939 0.030882 0.684827 O\n0.399010 0.838038 0.111659 O\n0.100990 0.661962 0.111659 O\n0.369909 0.284537 0.775549 O\n0.899010 0.338038 0.888341 O\n0.460609 0.127903 0.043450 O\n0.206550 0.375170 0.606453 O\n0.539391 0.872097 0.956550 O\n0.460609 0.372097 0.543450 O\n0.694042 0.942156 0.124917 O\n0.805958 0.557844 0.124917 O\n0.495792 0.868604 0.529983 O\n0.793450 0.624830 0.393547 O\n0.899010 0.161962 0.388341 O\n0.293450 0.375170 0.106453 O\n0.793450 0.875170 0.893547 O\n0.694042 0.557844 0.624917 O\n0.940061 0.469118 0.684827 O\n0.504208 0.368604 0.970017 O\n0.004208 0.631396 0.529983 O\n0.495792 0.631396 0.029983 O\n0.805400 0.410325 0.276424 O\n0.059939 0.530882 0.315173 O\n0.559939 0.469118 0.184827 O\n0.004208 0.868604 0.029983 O\n0.805958 0.942156 0.624917 O\n0.305958 0.442156 0.375083 O\n0.440061 0.530882 0.815173 O\n0.100990 0.838038 0.611659 O\n0.706550 0.875170 0.393547 O\n0.440061 0.969118 0.315173 O\n0.293450 0.124830 0.606453 O\n0.600990 0.338038 0.388341 O\n0.130091 0.215463 0.775549 O\n0.630091 0.784537 0.724451 O\n0.869909 0.715463 0.724451 O\n0.039391 0.127903 0.543450 O\n0.194600 0.589675 0.723576 O\n0.694600 0.410325 0.776424 O\n0.039391 0.372097 0.043450 O\n0.805400 0.089675 0.776424 O\n0.706550 0.624830 0.893547 O\n0.995792 0.368604 0.470017 O\n0.600990 0.161962 0.888341 O\n0.960609 0.627903 0.956550 O\n0.960609 0.872097 0.456550 O\n0.194600 0.910325 0.223576 O\n0.995792 0.131396 0.970017 O\n0.399010 0.661962 0.611659 O\n0.305958 0.057844 0.875083 O\n0.369909 0.215463 0.275549 O\n0.305400 0.910325 0.723576 O\n0.694600 0.089675 0.276424 O\n0.504208 0.131396 0.470017 O\n0.539391 0.627903 0.456550 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Co",
"Pb",
"C",
"O"
],
"chemical_system": "C-Co-O-Pb",
"density": 2.2622751732016506,
"density_atomic": 0.0565684594281165,
"volume": 2616.298932235705,
"volume_molar": 10.645757054162917,
"formula_full": "Co16 Pb4 C64 O64",
"formula_reduced": "Co4Pb(CO)16",
"formula_anonymous": "AB4C16D16",
"energy": -1153.96182781,
"energy_per_atom": -7.7970393770945945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1083.78582781,
"band_gap": 3.3534,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0098838,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.153000Z",
"spacegroup": 56
},
{
"id": "mp-1226135",
"created_at": "2022-09-04T14:41:26.112847Z",
"structure_string": "Co4 P6 S1 N12\n1.0\n-4.129410 3.700107 -3.700107\n4.129410 -3.700107 -3.700107\n-4.129410 -3.700107 -3.700107\nCo P S N\n4 6 1 12\ndirect\n0.205660 0.226623 0.773377 Co\n0.794340 0.020962 0.979038 Co\n0.000000 0.773377 0.020962 Co\n0.000000 0.979038 0.226623 Co\n0.594914 0.535368 0.464632 P\n0.405086 0.940455 0.059545 P\n0.000000 0.464632 0.940455 P\n0.000000 0.059545 0.535368 P\n0.500000 0.500000 0.000000 P\n0.500000 0.000000 0.500000 P\n0.000000 0.500000 0.500000 S\n0.308901 0.498686 0.501314 N\n0.482124 0.471528 0.766974 N\n0.482124 0.233026 0.528472 N\n0.691099 0.189785 0.810215 N\n0.517876 0.750902 0.010595 N\n0.517876 0.989405 0.249098 N\n0.000000 0.501314 0.189785 N\n0.761497 0.528472 0.989405 N\n0.238503 0.766974 0.750902 N\n0.000000 0.810215 0.498686 N\n0.238503 0.249098 0.233026 N\n0.761497 0.010595 0.471528 N\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Co",
"P",
"S",
"N"
],
"chemical_system": "Co-N-P-S",
"density": 4.565285036705643,
"density_atomic": 0.10170710041402539,
"volume": 226.13957045646248,
"volume_molar": 5.921062281281542,
"formula_full": "Co4 P6 S1 N12",
"formula_reduced": "Co4P6SN12",
"formula_anonymous": "AB4C6D12",
"energy": -152.91513694,
"energy_per_atom": -6.648484214782608,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.58313694,
"band_gap": 0.0980999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.700000Z",
"spacegroup": 121
},
{
"id": "mp-778880",
"created_at": "2022-09-04T14:47:44.268619Z",
"structure_string": "Co16 P24 O84\n1.0\n21.621002 0.000000 0.000000\n0.000000 7.386705 0.000000\n0.000000 7.283051 9.626045\nCo P O\n16 24 84\ndirect\n0.758878 0.324222 0.709654 Co\n0.499414 0.771722 0.265536 Co\n0.253646 0.280074 0.777199 Co\n0.994000 0.807539 0.246447 Co\n0.494000 0.192461 0.253553 Co\n0.753646 0.719926 0.722801 Co\n0.999414 0.228278 0.234464 Co\n0.258878 0.675778 0.790346 Co\n0.741122 0.324222 0.209654 Co\n0.000586 0.771722 0.765536 Co\n0.246354 0.280074 0.277199 Co\n0.506000 0.807539 0.746447 Co\n0.006000 0.192461 0.753553 Co\n0.746354 0.719926 0.222801 Co\n0.500586 0.228278 0.734464 Co\n0.241122 0.675778 0.290346 Co\n0.686997 0.238853 0.993580 P\n0.890084 0.404577 0.831879 P\n0.858436 0.082578 0.157004 P\n0.699939 0.794306 0.445624 P\n0.547004 0.285226 0.968309 P\n0.560411 0.726657 0.525797 P\n0.060411 0.273343 0.974203 P\n0.047004 0.714774 0.531691 P\n0.199939 0.205694 0.054376 P\n0.358436 0.917422 0.342996 P\n0.390084 0.595423 0.668121 P\n0.186997 0.761147 0.506420 P\n0.813003 0.238853 0.493580 P\n0.609916 0.404577 0.331879 P\n0.641564 0.082578 0.657004 P\n0.800061 0.794306 0.945624 P\n0.952996 0.285226 0.468309 P\n0.939589 0.726657 0.025797 P\n0.439589 0.273343 0.474203 P\n0.452996 0.714774 0.031691 P\n0.300061 0.205694 0.554376 P\n0.141564 0.917422 0.842996 P\n0.109916 0.595423 0.168121 P\n0.313003 0.761147 0.006420 P\n0.041920 0.463526 0.596522 O\n0.708255 0.684596 0.374037 O\n0.928830 0.281470 0.789260 O\n0.554281 0.471496 0.608305 O\n0.823698 0.866171 0.200423 O\n0.705104 0.990941 0.077083 O\n0.049440 0.178586 0.895042 O\n0.320254 0.762336 0.325580 O\n0.422976 0.399342 0.682381 O\n0.190418 0.658225 0.428365 O\n0.218648 0.959707 0.134925 O\n0.510463 0.218690 0.889814 O\n0.616396 0.235636 0.954569 O\n0.873492 0.219483 0.994129 O\n0.829184 0.484974 0.749405 O\n0.129385 0.208932 0.025359 O\n0.419759 0.985660 0.261372 O\n0.718596 0.388879 0.851064 O\n0.733586 0.652133 0.586526 O\n0.030120 0.870097 0.376431 O\n0.021226 0.147757 0.107695 O\n0.521226 0.852243 0.392305 O\n0.530120 0.129903 0.123569 O\n0.233586 0.347867 0.913474 O\n0.218596 0.611121 0.648936 O\n0.919759 0.014340 0.238628 O\n0.629385 0.791068 0.474641 O\n0.329184 0.515026 0.750595 O\n0.373492 0.780517 0.505871 O\n0.116396 0.764364 0.545431 O\n0.010463 0.781310 0.610186 O\n0.718648 0.040293 0.365075 O\n0.690418 0.341775 0.071635 O\n0.922976 0.600658 0.817619 O\n0.820254 0.237664 0.174420 O\n0.549440 0.821414 0.604958 O\n0.205104 0.009059 0.422917 O\n0.323698 0.133829 0.299577 O\n0.054281 0.528504 0.891695 O\n0.428830 0.718530 0.710740 O\n0.208255 0.315404 0.125963 O\n0.541920 0.536474 0.903478 O\n0.458080 0.463526 0.096522 O\n0.791745 0.684596 0.874037 O\n0.571170 0.281470 0.289260 O\n0.945719 0.471496 0.108305 O\n0.676302 0.866171 0.700423 O\n0.794896 0.990941 0.577083 O\n0.450560 0.178586 0.395042 O\n0.179746 0.762336 0.825580 O\n0.077024 0.399342 0.182381 O\n0.309582 0.658225 0.928365 O\n0.281352 0.959707 0.634925 O\n0.989537 0.218690 0.389814 O\n0.883604 0.235636 0.454569 O\n0.626508 0.219483 0.494129 O\n0.670816 0.484974 0.249405 O\n0.370615 0.208932 0.525359 O\n0.080241 0.985660 0.761372 O\n0.781404 0.388879 0.351064 O\n0.766414 0.652133 0.086526 O\n0.469880 0.870097 0.876431 O\n0.478774 0.147757 0.607695 O\n0.978774 0.852243 0.892305 O\n0.969880 0.129903 0.623569 O\n0.266414 0.347867 0.413474 O\n0.281404 0.611121 0.148936 O\n0.580241 0.014340 0.738628 O\n0.870615 0.791068 0.974641 O\n0.170816 0.515026 0.250595 O\n0.126508 0.780517 0.005871 O\n0.383604 0.764364 0.045431 O\n0.489537 0.781310 0.110186 O\n0.781352 0.040293 0.865075 O\n0.809582 0.341775 0.571635 O\n0.577024 0.600658 0.317619 O\n0.679746 0.237664 0.674420 O\n0.950560 0.821414 0.104958 O\n0.294896 0.009059 0.922917 O\n0.176302 0.133829 0.799577 O\n0.445719 0.528504 0.391695 O\n0.071170 0.718530 0.210740 O\n0.291745 0.315404 0.625963 O\n0.958080 0.536474 0.403478 O\n",
"nsites": 124,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 3.273054540073411,
"density_atomic": 0.08065795848830405,
"volume": 1537.3560442641358,
"volume_molar": 7.466269755480174,
"formula_full": "Co16 P24 O84",
"formula_reduced": "Co4(P2O7)3",
"formula_anonymous": "A4B6C21",
"energy": -915.67925307,
"energy_per_atom": -7.384510105403225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -831.76325307,
"band_gap": 0.8935000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.296000Z",
"spacegroup": 14
},
{
"id": "mp-1226016",
"created_at": "2022-09-04T14:41:26.106477Z",
"structure_string": "Co4 Os1\n1.0\n10.243422 -1.296556 0.000000\n10.243422 1.296556 0.000000\n10.079311 0.000000 2.239696\nCo Os\n4 1\ndirect\n0.596821 0.596821 0.596821 Co\n0.199121 0.199121 0.199121 Co\n0.800879 0.800879 0.800879 Co\n0.403179 0.403179 0.403179 Co\n0.000000 0.000000 0.000000 Os\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Co",
"Os"
],
"chemical_system": "Co-Os",
"density": 11.889547769415376,
"density_atomic": 0.08404552419451652,
"volume": 59.49156778923655,
"volume_molar": 7.16533190519729,
"formula_full": "Co4 Os1",
"formula_reduced": "Co4Os",
"formula_anonymous": "AB4",
"energy": -38.92785352,
"energy_per_atom": -7.7855707039999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.92785352,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.3451711,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.149000Z",
"spacegroup": 166
},
{
"id": "mp-752489",
"created_at": "2022-09-04T14:46:03.193969Z",
"structure_string": "Co4 O1 F11\n1.0\n5.076306 0.000000 0.000000\n-0.106165 5.289635 0.000000\n-0.040592 -0.508393 7.359316\nCo O F\n4 1 11\ndirect\n0.511104 0.503408 0.998013 Co\n0.994357 0.984548 0.995111 Co\n0.500336 0.499311 0.498562 Co\n0.999889 0.999800 0.498352 Co\n0.781236 0.702747 0.957987 O\n0.693054 0.193448 0.941142 F\n0.114218 0.995939 0.747523 F\n0.685679 0.804416 0.559192 F\n0.385120 0.500184 0.751389 F\n0.811466 0.305872 0.557240 F\n0.189048 0.693746 0.443005 F\n0.620149 0.500856 0.248570 F\n0.316552 0.194262 0.443030 F\n0.888190 0.006391 0.252978 F\n0.305201 0.805247 0.057355 F\n0.204402 0.309825 0.050550 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 3.8714186386406895,
"density_atomic": 0.08096718348982372,
"volume": 197.61092470273397,
"volume_molar": 7.437755026710157,
"formula_full": "Co4 O1 F11",
"formula_reduced": "Co4OF11",
"formula_anonymous": "AB4C11",
"energy": -85.58135125,
"energy_per_atom": -5.348834453125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.26035125,
"band_gap": 0.5226999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0268119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.640000Z",
"spacegroup": 1
}
]
}