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=-formation_energy&page=11574",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=11572",
"results": [
{
"id": "mp-1042724",
"created_at": "2022-09-04T14:45:07.689089Z",
"structure_string": "Ca1 Cu3 Bi4 O12\n1.0\n-4.108186 4.108186 4.108186\n4.108186 -4.108186 4.108186\n4.108186 4.108186 -4.108186\nCa Cu Bi O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Bi\n0.000000 0.500000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.500000 0.000000 0.000000 Bi\n0.319162 0.846510 0.165672 O\n0.680838 0.153490 0.834328 O\n0.680838 0.846510 0.527349 O\n0.834328 0.680838 0.153490 O\n0.846510 0.165672 0.319162 O\n0.153490 0.472651 0.319162 O\n0.472651 0.319162 0.153490 O\n0.153490 0.834328 0.680838 O\n0.319162 0.153490 0.472651 O\n0.165672 0.319162 0.846510 O\n0.846510 0.527349 0.680838 O\n0.527349 0.680838 0.846510 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Cu-O",
"density": 7.53593299885885,
"density_atomic": 0.07211402059371858,
"volume": 277.33857903551814,
"volume_molar": 8.350859805651378,
"formula_full": "Ca1 Cu3 Bi4 O12",
"formula_reduced": "CaCu3(BiO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -118.55194585,
"energy_per_atom": -5.9275972925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.30794584999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0726268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.588000Z",
"spacegroup": 204
},
{
"id": "mp-1110779",
"created_at": "2022-09-04T14:45:07.719671Z",
"structure_string": "K2 Rb1 Nd1 Br6\n1.0\n0.000000 6.137419 6.137419\n6.137419 0.000000 6.137419\n6.137419 6.137419 0.000000\nK Rb Nd Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Nd\n0.765252 0.234748 0.234748 Br\n0.234748 0.234748 0.765252 Br\n0.234748 0.765252 0.765252 Br\n0.234748 0.765252 0.234748 Br\n0.765252 0.234748 0.765252 Br\n0.765252 0.765252 0.234748 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Nd",
"Br"
],
"chemical_system": "Br-K-Nd-Rb",
"density": 2.8276053970075075,
"density_atomic": 0.021627816886531356,
"volume": 462.36751737192037,
"volume_molar": 27.8444227246545,
"formula_full": "K2 Rb1 Nd1 Br6",
"formula_reduced": "K2RbNdBr6",
"formula_anonymous": "ABC2D6",
"energy": -38.34958388,
"energy_per_atom": -3.8349583879999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.14558388,
"band_gap": 3.6907,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.480000Z",
"spacegroup": 225
},
{
"id": "mp-757376",
"created_at": "2022-09-04T14:45:07.691657Z",
"structure_string": "K2 Al22 O34\n1.0\n2.837528 -4.886808 0.000000\n2.837528 4.886808 0.000000\n0.000000 0.000000 22.955696\nK Al O\n2 22 34\ndirect\n0.394834 0.605166 0.250000 K\n0.605166 0.394834 0.750000 K\n0.832916 0.670389 0.106362 Al\n0.832916 0.670389 0.393638 Al\n0.165269 0.834731 0.525334 Al\n0.167444 0.832556 0.674758 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.167444 0.832556 0.825242 Al\n0.165269 0.834731 0.974666 Al\n0.329041 0.670959 0.104314 Al\n0.329041 0.670959 0.395686 Al\n0.329611 0.167084 0.106362 Al\n0.329611 0.167084 0.393638 Al\n0.670389 0.832916 0.893638 Al\n0.670389 0.832916 0.606362 Al\n0.670959 0.329041 0.895686 Al\n0.832556 0.167444 0.174758 Al\n0.834731 0.165269 0.025334 Al\n0.832556 0.167444 0.325242 Al\n0.834731 0.165269 0.474666 Al\n0.670959 0.329041 0.604314 Al\n0.167084 0.329611 0.606362 Al\n0.167084 0.329611 0.893638 Al\n0.810159 0.654652 0.549080 O\n0.810159 0.654652 0.950920 O\n0.001275 0.506815 0.355600 O\n0.001275 0.506815 0.144400 O\n0.163029 0.836971 0.750000 O\n0.341940 0.658060 0.950050 O\n0.496794 0.503206 0.140778 O\n0.503206 0.496794 0.859222 O\n0.503206 0.496794 0.640778 O\n0.496794 0.503206 0.359222 O\n0.164313 0.835687 0.054565 O\n0.164313 0.835687 0.445435 O\n0.341940 0.658060 0.549950 O\n0.997216 0.002784 0.143118 O\n0.997216 0.002784 0.356882 O\n0.654652 0.810159 0.049080 O\n0.654652 0.810159 0.450920 O\n0.493185 0.998725 0.144400 O\n0.493185 0.998725 0.355600 O\n0.506815 0.001275 0.644400 O\n0.506815 0.001275 0.855600 O\n0.345348 0.189841 0.549080 O\n0.345348 0.189841 0.950920 O\n0.002784 0.997216 0.856882 O\n0.835687 0.164313 0.945435 O\n0.658060 0.341940 0.049950 O\n0.658060 0.341940 0.450050 O\n0.002784 0.997216 0.643118 O\n0.835687 0.164313 0.554565 O\n0.836971 0.163029 0.250000 O\n0.998725 0.493185 0.644400 O\n0.998725 0.493185 0.855600 O\n0.189841 0.345348 0.049080 O\n0.189841 0.345348 0.450920 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"K",
"Al",
"O"
],
"chemical_system": "Al-K-O",
"density": 3.1711343745302134,
"density_atomic": 0.09110497666106772,
"volume": 636.6282296056544,
"volume_molar": 6.610111742198018,
"formula_full": "K2 Al22 O34",
"formula_reduced": "KAl11O17",
"formula_anonymous": "AB11C17",
"energy": -448.14824854,
"energy_per_atom": -7.726693940344828,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -424.79024854,
"band_gap": 4.587400000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.011599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.533000Z",
"spacegroup": 63
},
{
"id": "mp-1226006",
"created_at": "2022-09-04T14:45:07.702013Z",
"structure_string": "Co1 Si4 Ni1\n1.0\n6.322511 -1.906698 0.000000\n6.322511 1.906698 0.000000\n5.747502 0.000000 3.252054\nCo Si Ni\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Co\n0.626682 0.626682 0.626682 Si\n0.123317 0.123317 0.123317 Si\n0.876683 0.876683 0.876683 Si\n0.373318 0.373318 0.373318 Si\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Co",
"Si",
"Ni"
],
"chemical_system": "Co-Ni-Si",
"density": 4.870329908812035,
"density_atomic": 0.07652300246120076,
"volume": 78.4077964405822,
"volume_molar": 7.869713114110216,
"formula_full": "Co1 Si4 Ni1",
"formula_reduced": "CoSi4Ni",
"formula_anonymous": "ABC4",
"energy": -36.96970868,
"energy_per_atom": -6.161618113333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.25370868,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.355000Z",
"spacegroup": 166
},
{
"id": "mp-1079926",
"created_at": "2022-09-04T14:45:07.747222Z",
"structure_string": "La2 Zr1 Ni1 O6\n1.0\n0.000000 4.052509 4.052509\n4.052509 0.000000 4.052509\n4.052509 4.052509 0.000000\nLa Zr Ni O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 La\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ni\n0.753823 0.753823 0.246177 O\n0.246177 0.246177 0.753823 O\n0.753823 0.246177 0.753823 O\n0.246177 0.753823 0.246177 O\n0.246177 0.753823 0.753823 O\n0.753823 0.246177 0.246177 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"La",
"Zr",
"Ni",
"O"
],
"chemical_system": "La-Ni-O-Zr",
"density": 6.533565172559325,
"density_atomic": 0.07512734484795028,
"volume": 133.10732623705698,
"volume_molar": 8.015910547867984,
"formula_full": "La2 Zr1 Ni1 O6",
"formula_reduced": "La2ZrNiO6",
"formula_anonymous": "ABC2D6",
"energy": -85.33204111,
"energy_per_atom": -8.533204111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.66904111,
"band_gap": 1.9201000000000008,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0027138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.145000Z",
"spacegroup": 225
},
{
"id": "mp-1196380",
"created_at": "2022-09-04T14:45:07.749751Z",
"structure_string": "Sm4 Ag4 H16 C8 S4 O40\n1.0\n14.204656 0.000000 0.000000\n0.000000 6.696234 0.000000\n0.000000 1.200754 8.982678\nSm Ag H C S O\n4 4 16 8 4 40\ndirect\n0.909782 0.225795 0.214103 Sm\n0.409782 0.774205 0.285897 Sm\n0.090218 0.774205 0.785897 Sm\n0.590218 0.225795 0.714103 Sm\n0.745438 0.715667 0.226980 Ag\n0.245438 0.284333 0.273020 Ag\n0.254562 0.284333 0.773020 Ag\n0.754562 0.715667 0.726980 Ag\n0.098689 0.323617 0.046529 H\n0.598689 0.676383 0.453471 H\n0.901311 0.676383 0.953471 H\n0.401311 0.323617 0.546529 H\n0.097710 0.090438 0.098414 H\n0.597710 0.909562 0.401586 H\n0.902290 0.909562 0.901586 H\n0.402290 0.090438 0.598414 H\n0.023393 0.202483 0.522560 H\n0.523393 0.797517 0.977440 H\n0.976607 0.797517 0.477440 H\n0.476607 0.202483 0.022560 H\n0.050133 0.398800 0.410451 H\n0.550133 0.601200 0.089549 H\n0.949867 0.601200 0.589549 H\n0.449867 0.398800 0.910451 H\n0.778251 0.123339 0.516890 C\n0.278251 0.876661 0.983110 C\n0.221749 0.876661 0.483110 C\n0.721749 0.123339 0.016890 C\n0.763252 0.351219 0.474608 C\n0.263252 0.648781 0.025392 C\n0.236748 0.648781 0.525392 C\n0.736748 0.351219 0.974608 C\n0.973397 0.272048 0.807675 S\n0.473397 0.727952 0.692325 S\n0.026603 0.727952 0.192325 S\n0.526603 0.272048 0.307675 S\n0.705936 0.439246 0.550611 O\n0.205936 0.560754 0.949389 O\n0.294064 0.560754 0.449389 O\n0.794064 0.439246 0.050611 O\n0.833084 0.035802 0.437901 O\n0.333084 0.964198 0.062099 O\n0.166916 0.964198 0.562099 O\n0.666916 0.035802 0.937901 O\n0.090856 0.222859 0.135159 O\n0.590856 0.777141 0.364841 O\n0.909144 0.777141 0.864841 O\n0.409144 0.222859 0.635159 O\n0.927329 0.166284 0.945234 O\n0.427329 0.833716 0.554766 O\n0.072671 0.833716 0.054766 O\n0.572671 0.166284 0.445234 O\n0.037557 0.431439 0.852158 O\n0.537557 0.568561 0.647842 O\n0.962443 0.568561 0.147842 O\n0.462443 0.431439 0.352158 O\n0.903582 0.362128 0.699813 O\n0.403582 0.637872 0.800187 O\n0.096418 0.637872 0.300187 O\n0.596418 0.362128 0.199813 O\n0.031866 0.119102 0.741298 O\n0.531866 0.880898 0.758702 O\n0.968134 0.880898 0.258702 O\n0.468134 0.119102 0.241298 O\n0.012271 0.274044 0.422553 O\n0.512271 0.725956 0.077447 O\n0.987729 0.725956 0.577447 O\n0.487729 0.274044 0.922553 O\n0.730371 0.041545 0.628503 O\n0.230371 0.958455 0.871497 O\n0.269629 0.958455 0.371497 O\n0.769629 0.041545 0.128503 O\n0.808973 0.431601 0.361407 O\n0.308973 0.568399 0.138593 O\n0.191027 0.568399 0.638593 O\n0.691027 0.431601 0.861407 O\n",
"nsites": 76,
"nelements": 6,
"elements": [
"Sm",
"Ag",
"H",
"C",
"S",
"O"
],
"chemical_system": "Ag-C-H-O-S-Sm",
"density": 3.718595509858007,
"density_atomic": 0.08895009535773797,
"volume": 854.4116753820724,
"volume_molar": 6.77024654755035,
"formula_full": "Sm4 Ag4 H16 C8 S4 O40",
"formula_reduced": "SmAgH4C2SO10",
"formula_anonymous": "ABCD2E4F10",
"energy": -510.00781054,
"energy_per_atom": -6.710629086052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.52781054,
"band_gap": 2.5559,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000261,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.089000Z",
"spacegroup": 14
},
{
"id": "mp-1038778",
"created_at": "2022-09-04T14:45:07.775192Z",
"structure_string": "Sn3 Bi1\n1.0\n0.000000 3.849017 3.849017\n3.849017 0.000000 3.849017\n3.849017 3.849017 0.000000\nSn Bi\n3 1\ndirect\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Sn\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 Bi\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sn",
"Bi"
],
"chemical_system": "Bi-Sn",
"density": 8.228163520252547,
"density_atomic": 0.035073613178863296,
"volume": 114.04584921437616,
"volume_molar": 17.170003926567716,
"formula_full": "Sn3 Bi1",
"formula_reduced": "Sn3Bi",
"formula_anonymous": "AB3",
"energy": -15.55798604,
"energy_per_atom": -3.88949651,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.55798604,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.543000Z",
"spacegroup": 225
},
{
"id": "mp-1044676",
"created_at": "2022-09-04T14:45:07.776065Z",
"structure_string": "Ca2 Ti4 O8\n1.0\n5.693055 -3.042020 0.000000\n5.693055 3.042020 0.000000\n4.067586 0.000000 5.011936\nCa Ti O\n2 4 8\ndirect\n0.996296 0.996296 0.996296 Ca\n0.628392 0.628392 0.628392 Ca\n0.244597 0.244597 0.244597 Ti\n0.618512 0.134499 0.618512 Ti\n0.618512 0.618512 0.134499 Ti\n0.134499 0.618512 0.618512 Ti\n0.869803 0.368685 0.368685 O\n0.368685 0.368685 0.869803 O\n0.368685 0.869803 0.368685 O\n0.364105 0.364105 0.364105 O\n0.857682 0.857682 0.857682 O\n0.878483 0.423270 0.878483 O\n0.878483 0.878483 0.423270 O\n0.423270 0.878483 0.878483 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Ti",
"O"
],
"chemical_system": "Ca-O-Ti",
"density": 3.8225439433660795,
"density_atomic": 0.08064641732596345,
"volume": 173.59729624954852,
"volume_molar": 7.467338239787153,
"formula_full": "Ca2 Ti4 O8",
"formula_reduced": "CaTi2O4",
"formula_anonymous": "AB2C4",
"energy": -120.4774255,
"energy_per_atom": -8.605530392857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.9814255,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.157000Z",
"spacegroup": 160
},
{
"id": "mp-1246069",
"created_at": "2022-09-04T14:45:07.820421Z",
"structure_string": "Fe16 C4 N16\n1.0\n9.983048 0.000000 0.000000\n0.000000 2.708465 0.000000\n0.000000 0.000000 11.334012\nFe C N\n16 4 16\ndirect\n0.114365 0.250000 0.138823 Fe\n0.614365 0.250000 0.361177 Fe\n0.885635 0.750000 0.861177 Fe\n0.385635 0.750000 0.638823 Fe\n0.883364 0.250000 0.072851 Fe\n0.383364 0.250000 0.427149 Fe\n0.116636 0.750000 0.927149 Fe\n0.616636 0.750000 0.572851 Fe\n0.437317 0.250000 0.850740 Fe\n0.937317 0.250000 0.649260 Fe\n0.562683 0.750000 0.149260 Fe\n0.062683 0.750000 0.350740 Fe\n0.182601 0.250000 0.732076 Fe\n0.682601 0.250000 0.767924 Fe\n0.817399 0.750000 0.267924 Fe\n0.317399 0.750000 0.232076 Fe\n0.360823 0.250000 0.004573 C\n0.860823 0.250000 0.495427 C\n0.639177 0.750000 0.995427 C\n0.139177 0.750000 0.504573 C\n0.696985 0.250000 0.215139 N\n0.196985 0.250000 0.284861 N\n0.303015 0.750000 0.784861 N\n0.803015 0.750000 0.715139 N\n0.021095 0.250000 0.830294 N\n0.521095 0.250000 0.669706 N\n0.978905 0.750000 0.169706 N\n0.478905 0.750000 0.330294 N\n0.225638 0.250000 0.006314 N\n0.725638 0.250000 0.493686 N\n0.774362 0.750000 0.993686 N\n0.274362 0.750000 0.506314 N\n0.424359 0.250000 0.111866 N\n0.924359 0.250000 0.388134 N\n0.575641 0.750000 0.888134 N\n0.075641 0.750000 0.611866 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Fe",
"C",
"N"
],
"chemical_system": "C-Fe-N",
"density": 6.316182379559775,
"density_atomic": 0.11747148140319962,
"volume": 306.45735943719404,
"volume_molar": 5.126470431857491,
"formula_full": "Fe16 C4 N16",
"formula_reduced": "Fe4CN4",
"formula_anonymous": "AB4C4",
"energy": -303.78176585,
"energy_per_atom": -8.438382384722223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.00576585,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.6885508,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.335000Z",
"spacegroup": 62
},
{
"id": "mp-977054",
"created_at": "2022-09-04T14:45:07.870748Z",
"structure_string": "La1 Al8 Fe4\n1.0\n-4.417713 4.417713 2.521853\n4.417713 -4.417713 2.521853\n4.417713 4.417713 -2.521853\nLa Al Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 La\n0.726660 0.500000 0.226660 Al\n0.500000 0.273340 0.773340 Al\n0.344204 0.000000 0.344204 Al\n0.000000 0.655796 0.655796 Al\n0.655796 0.000000 0.655796 Al\n0.000000 0.344204 0.344204 Al\n0.273340 0.500000 0.773340 Al\n0.500000 0.726660 0.226660 Al\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
"La",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-La",
"density": 4.876471513554486,
"density_atomic": 0.06603415075073635,
"volume": 196.86783054229005,
"volume_molar": 9.119736820319213,
"formula_full": "La1 Al8 Fe4",
"formula_reduced": "La(Al2Fe)4",
"formula_anonymous": "AB4C8",
"energy": -73.86621447,
"energy_per_atom": -5.682016497692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.86621447,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.7761081,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.719000Z",
"spacegroup": 139
},
{
"id": "mp-1103201",
"created_at": "2022-09-04T14:45:08.286425Z",
"structure_string": "Ce4 P4 Au2 O2\n1.0\n0.000000 -4.182589 0.000000\n-7.554252 -2.091295 0.000000\n-1.101423 -2.091295 -7.496978\nCe P Au O\n4 4 2 2\ndirect\n0.869598 0.949391 0.311413 Ce\n0.130402 0.050609 0.688587 Ce\n0.828648 0.612475 0.730230 Ce\n0.171352 0.387525 0.269770 Ce\n0.450028 0.645736 0.454207 P\n0.549972 0.354264 0.545793 P\n0.850465 0.263843 0.035228 P\n0.149535 0.736157 0.964772 P\n0.587118 0.700697 0.125067 Au\n0.412882 0.299303 0.874933 Au\n0.725131 0.922843 0.626895 O\n0.274869 0.077157 0.373105 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ce",
"P",
"Au",
"O"
],
"chemical_system": "Au-Ce-O-P",
"density": 7.7832864799666215,
"density_atomic": 0.050659202711706305,
"volume": 236.87700077496572,
"volume_molar": 11.887555345612272,
"formula_full": "Ce4 P4 Au2 O2",
"formula_reduced": "Ce2P2AuO",
"formula_anonymous": "ABC2D2",
"energy": -83.08524274,
"energy_per_atom": -6.923770228333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.71124274,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4738933,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.310000Z",
"spacegroup": 12
},
{
"id": "mp-729448",
"created_at": "2022-09-04T14:45:07.903345Z",
"structure_string": "K8 S4 I4 O28\n1.0\n7.256963 0.000000 0.000000\n0.000000 7.599551 0.000000\n0.000000 6.427365 14.139398\nK S I O\n8 4 4 28\ndirect\n0.336971 0.070923 0.820072 K\n0.836971 0.929077 0.679928 K\n0.663029 0.929077 0.179928 K\n0.163029 0.070923 0.320072 K\n0.381769 0.589105 0.081257 K\n0.881769 0.410895 0.418743 K\n0.618231 0.410895 0.918743 K\n0.118231 0.589105 0.581257 K\n0.351296 0.580807 0.343029 S\n0.851296 0.419193 0.156971 S\n0.648704 0.419193 0.656971 S\n0.148704 0.580807 0.843029 S\n0.356844 0.129363 0.553260 I\n0.856844 0.870637 0.946740 I\n0.643156 0.870637 0.446740 I\n0.143156 0.129363 0.053260 I\n0.261230 0.676695 0.890656 O\n0.761230 0.323305 0.609344 O\n0.738770 0.323305 0.109344 O\n0.238770 0.676695 0.390656 O\n0.049256 0.416754 0.131692 O\n0.549256 0.583246 0.368308 O\n0.950744 0.583246 0.868308 O\n0.450744 0.416754 0.631692 O\n0.285730 0.375899 0.373354 O\n0.785730 0.624101 0.126646 O\n0.714270 0.624101 0.626646 O\n0.214270 0.375899 0.873354 O\n0.203856 0.950343 0.007113 O\n0.703856 0.049657 0.492887 O\n0.796144 0.049657 0.992887 O\n0.296144 0.950343 0.507113 O\n0.439518 0.973611 0.672120 O\n0.939518 0.026389 0.827880 O\n0.560482 0.026389 0.327880 O\n0.060482 0.973611 0.172120 O\n0.130049 0.202498 0.576924 O\n0.630049 0.797502 0.923076 O\n0.869951 0.797502 0.423076 O\n0.369951 0.202498 0.076924 O\n0.331348 0.681025 0.238219 O\n0.831348 0.318975 0.261781 O\n0.668652 0.318975 0.761781 O\n0.168652 0.681025 0.738219 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"K",
"S",
"I",
"O"
],
"chemical_system": "I-K-O-S",
"density": 2.974144996597006,
"density_atomic": 0.05642595452355979,
"volume": 779.7829982943128,
"volume_molar": 10.672643131779981,
"formula_full": "K8 S4 I4 O28",
"formula_reduced": "K2SIO7",
"formula_anonymous": "ABC2D7",
"energy": -242.48390737000005,
"energy_per_atom": -5.5109978947727285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.24790737,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0047922,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.087000Z",
"spacegroup": 14
}
]
}