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=-is_magnetic&page=71",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=69",
"results": [
{
"id": "mp-753338",
"created_at": "2022-09-04T14:41:07.372160Z",
"structure_string": "Li1 V1 F4\n1.0\n3.130653 0.000000 0.000000\n0.000000 4.941623 0.000000\n0.000000 2.089707 5.026497\nLi V F\n1 1 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.192246 0.247801 F\n0.500000 0.773704 0.219847 F\n0.500000 0.226296 0.780153 F\n0.000000 0.807754 0.752199 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.8587897780938047,
"density_atomic": 0.07715805647239954,
"volume": 77.7624563696246,
"volume_molar": 7.804940968353965,
"formula_full": "Li1 V1 F4",
"formula_reduced": "LiVF4",
"formula_anonymous": "ABC4",
"energy": -37.544304,
"energy_per_atom": -6.257383999999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.996304,
"band_gap": 1.8669,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000036,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.812000Z",
"spacegroup": 10
},
{
"id": "mp-1174566",
"created_at": "2022-09-04T14:41:06.921831Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.462166 14.663205 0.000000\n-1.462166 14.663205 0.000000\n0.000000 0.644088 5.847399\nLi Mn Co O\n8 2 4 14\ndirect\n0.000000 0.000000 0.000000 Li\n0.142533 0.142533 0.427480 Li\n0.285348 0.285348 0.857687 Li\n0.566986 0.566986 0.710339 Li\n0.714652 0.714652 0.142313 Li\n0.857467 0.857467 0.572520 Li\n0.433014 0.433014 0.289661 Li\n0.000000 0.000000 0.500000 Li\n0.432078 0.432078 0.779596 Mn\n0.567922 0.567922 0.220404 Mn\n0.713958 0.713958 0.642518 Co\n0.857291 0.857291 0.072051 Co\n0.142709 0.142709 0.927949 Co\n0.286042 0.286042 0.357482 Co\n0.927305 0.927305 0.011114 O\n0.071899 0.071899 0.437221 O\n0.212425 0.212425 0.879445 O\n0.494276 0.494276 0.753676 O\n0.639231 0.639231 0.162696 O\n0.784501 0.784501 0.591107 O\n0.356444 0.356444 0.304092 O\n0.072695 0.072695 0.988886 O\n0.215499 0.215499 0.408893 O\n0.360769 0.360769 0.837304 O\n0.643556 0.643556 0.695908 O\n0.787575 0.787575 0.120555 O\n0.928101 0.928101 0.562779 O\n0.505724 0.505724 0.246324 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.139997355190385,
"density_atomic": 0.11167082362651018,
"volume": 250.73693459670085,
"volume_molar": 5.392761120972308,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.69834372,
"energy_per_atom": -6.560655132857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.19234372,
"band_gap": 0.8591000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.999919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.368000Z",
"spacegroup": 12
},
{
"id": "mp-1174134",
"created_at": "2022-09-04T14:41:02.814599Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n5.133539 -0.127578 0.000183\n-1.765950 4.821566 -0.000014\n0.000290 -0.000063 5.714085\nLi Mn Co O\n5 2 1 8\ndirect\n0.500049 0.499825 0.005202 Li\n0.500000 0.000000 0.250000 Li\n0.499950 0.500175 0.494797 Li\n0.500000 0.000000 0.749999 Li\n0.999999 0.500000 0.250001 Li\n0.999961 0.999964 0.000188 Mn\n0.000041 0.000036 0.499811 Mn\n0.000000 0.500000 0.750000 Co\n0.210334 0.753777 0.987768 O\n0.236003 0.217684 0.249977 O\n0.210446 0.753807 0.512187 O\n0.236562 0.224469 0.750008 O\n0.789553 0.246194 0.987813 O\n0.763997 0.782316 0.250025 O\n0.789667 0.246222 0.512231 O\n0.763438 0.775531 0.749991 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9279372452526067,
"density_atomic": 0.11416670504269817,
"volume": 140.14593829274503,
"volume_molar": 5.274866045882404,
"formula_full": "Li5 Mn2 Co1 O8",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -106.95433122,
"energy_per_atom": -6.68464570125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.48433122,
"band_gap": 1.3885,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9993653,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.811000Z",
"spacegroup": 10
},
{
"id": "mp-1031191",
"created_at": "2022-09-04T14:41:04.210700Z",
"structure_string": "Li1 Mg6 W1 O8\n1.0\n8.634476 0.000000 0.000000\n-0.000000 4.295098 0.000000\n0.000000 0.000000 4.295098\nLi Mg W O\n1 6 1 8\ndirect\n0.000000 0.000000 -0.000000 Li\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253300 -0.000000 0.500000 Mg\n0.746700 0.000000 0.500000 Mg\n0.253300 0.500000 -0.000000 Mg\n0.746700 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 W\n0.258261 0.000000 0.000000 O\n0.741738 0.000000 -0.000000 O\n0.254115 0.500000 0.500000 O\n0.745885 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mg",
"W",
"O"
],
"chemical_system": "Li-Mg-O-W",
"density": 4.843418060498519,
"density_atomic": 0.10044720136727585,
"volume": 159.28766339141185,
"volume_molar": 5.995329564216132,
"formula_full": "Li1 Mg6 W1 O8",
"formula_reduced": "LiMg6WO8",
"formula_anonymous": "ABC6D8",
"energy": -107.43913259,
"energy_per_atom": -6.714945786875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.50513259,
"band_gap": 3.021699999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.929000Z",
"spacegroup": 123
},
{
"id": "mp-1191616",
"created_at": "2022-09-04T14:41:01.609585Z",
"structure_string": "Mn4 Se4 O16\n1.0\n13.376922 0.000000 0.000000\n0.000000 4.961118 0.000000\n0.000000 4.976725 5.752755\nMn Se O\n4 4 16\ndirect\n0.767914 0.158747 0.241933 Mn\n0.732086 0.158747 0.741933 Mn\n0.232086 0.841253 0.758067 Mn\n0.267914 0.841253 0.258067 Mn\n0.891817 0.668959 0.775468 Se\n0.608183 0.668959 0.275468 Se\n0.108183 0.331041 0.224532 Se\n0.391817 0.331041 0.724532 Se\n0.887067 0.014866 0.192471 O\n0.612933 0.014866 0.692471 O\n0.112933 0.985134 0.807529 O\n0.387067 0.985134 0.307529 O\n0.838810 0.053691 0.527967 O\n0.661190 0.053691 0.027967 O\n0.161190 0.946309 0.472033 O\n0.338810 0.946309 0.972033 O\n0.801508 0.653945 0.954932 O\n0.698492 0.653945 0.454932 O\n0.198492 0.346055 0.045068 O\n0.301508 0.346055 0.545068 O\n0.856863 0.334592 0.777231 O\n0.643137 0.334592 0.277231 O\n0.143137 0.665408 0.222769 O\n0.356863 0.665408 0.722769 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"Se",
"O"
],
"chemical_system": "Mn-O-Se",
"density": 3.442973623899653,
"density_atomic": 0.06286365261829666,
"volume": 381.77864314894623,
"volume_molar": 9.57968636751985,
"formula_full": "Mn4 Se4 O16",
"formula_reduced": "MnSeO4",
"formula_anonymous": "ABC4",
"energy": -160.31197289,
"energy_per_atom": -6.679665537083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.64797289,
"band_gap": 0.5897,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0060318,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.043000Z",
"spacegroup": 14
},
{
"id": "mp-1522493",
"created_at": "2022-09-04T14:41:07.826357Z",
"structure_string": "Ba4 Sr4 Pr4 Hf4 O24\n1.0\n8.689982 0.000000 0.000000\n0.000000 8.740695 0.000000\n0.000000 0.000000 8.678024\nBa Sr Pr Hf O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n0.246711 0.251467 0.252625 Pr\n0.753289 0.748533 0.252625 Pr\n0.753289 0.251467 0.747375 Pr\n0.246711 0.748533 0.747375 Pr\n0.755226 0.747678 0.746953 Hf\n0.244774 0.252322 0.746953 Hf\n0.244774 0.747678 0.253047 Hf\n0.755226 0.252322 0.253047 Hf\n0.984574 0.202562 0.294133 O\n0.015426 0.797438 0.294133 O\n0.015426 0.202562 0.705867 O\n0.984574 0.797438 0.705867 O\n0.278352 0.983455 0.213369 O\n0.278352 0.016545 0.786631 O\n0.721648 0.016545 0.213369 O\n0.721648 0.983455 0.786631 O\n0.205831 0.287887 0.983551 O\n0.794169 0.287887 0.016449 O\n0.205831 0.712113 0.016449 O\n0.794169 0.712113 0.983551 O\n0.517159 0.285281 0.220776 O\n0.482841 0.714719 0.220776 O\n0.482841 0.285281 0.779224 O\n0.517159 0.714719 0.779224 O\n0.208334 0.516531 0.296758 O\n0.208334 0.483469 0.703242 O\n0.791666 0.483469 0.296758 O\n0.791666 0.516531 0.703242 O\n0.296547 0.210055 0.515695 O\n0.703453 0.210055 0.484305 O\n0.296547 0.789945 0.484305 O\n0.703453 0.789945 0.515695 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Pr",
"Hf",
"O"
],
"chemical_system": "Ba-Hf-O-Pr-Sr",
"density": 6.4525999838622345,
"density_atomic": 0.06068401422057942,
"volume": 659.1521756389516,
"volume_molar": 9.923767959895024,
"formula_full": "Ba4 Sr4 Pr4 Hf4 O24",
"formula_reduced": "BaSrPrHfO6",
"formula_anonymous": "ABCDE6",
"energy": -326.52953131,
"energy_per_atom": -8.16323828275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.04153131,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002807,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.317000Z",
"spacegroup": 16
},
{
"id": "mp-21387",
"created_at": "2022-09-04T14:41:04.253008Z",
"structure_string": "Ce3 In3 Pd3\n1.0\n3.838364 -6.648241 0.000000\n3.838364 6.648241 0.000000\n0.000000 0.000000 4.064306\nCe In Pd\n3 3 3\ndirect\n0.416092 0.416092 0.000000 Ce\n0.583908 0.000000 0.000000 Ce\n0.000000 0.583908 0.000000 Ce\n0.750583 0.750583 0.500000 In\n0.249417 0.000000 0.500000 In\n0.000000 0.249417 0.500000 In\n0.000000 0.000000 0.000000 Pd\n0.666667 0.333333 0.500000 Pd\n0.333333 0.666667 0.500000 Pd\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ce",
"In",
"Pd"
],
"chemical_system": "Ce-In-Pd",
"density": 8.678285088253183,
"density_atomic": 0.04338835688128284,
"volume": 207.4289198050383,
"volume_molar": 13.87962391956325,
"formula_full": "Ce3 In3 Pd3",
"formula_reduced": "CeInPd",
"formula_anonymous": "ABC",
"energy": -48.08382181,
"energy_per_atom": -5.342646867777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.08382181,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1967491,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.362000Z",
"spacegroup": 189
},
{
"id": "mp-1184473",
"created_at": "2022-09-04T14:41:06.988838Z",
"structure_string": "Eu2 Tl1 In1\n1.0\n0.000000 3.883572 3.883572\n3.883572 0.000000 3.883572\n3.883572 3.883572 0.000000\nEu Tl In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Eu",
"Tl",
"In"
],
"chemical_system": "Eu-In-Tl",
"density": 8.832897498856429,
"density_atomic": 0.03414569148017768,
"volume": 117.14508702575513,
"volume_molar": 17.63660508528868,
"formula_full": "Eu2 Tl1 In1",
"formula_reduced": "Eu2TlIn",
"formula_anonymous": "ABC2",
"energy": -27.32367668,
"energy_per_atom": -6.83091917,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.32367668,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0724863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.641000Z",
"spacegroup": 225
},
{
"id": "mp-1079859",
"created_at": "2022-09-04T14:41:07.033267Z",
"structure_string": "Ca2 Fe2 As2 F2\n1.0\n3.933336 0.000000 0.000000\n0.000000 3.981276 0.000000\n0.000000 0.000000 9.018918\nCa Fe As F\n2 2 2 2\ndirect\n0.500000 0.000000 0.144095 Ca\n0.000000 0.500000 0.855905 Ca\n0.500000 0.500000 0.491857 Fe\n0.000000 0.000000 0.508143 Fe\n0.500000 0.000000 0.680900 As\n0.000000 0.500000 0.319100 As\n0.500000 0.500000 0.000549 F\n0.000000 0.000000 0.999451 F\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"As",
"F"
],
"chemical_system": "As-Ca-F-Fe",
"density": 4.464120586611354,
"density_atomic": 0.056643778487123576,
"volume": 141.2335160836522,
"volume_molar": 10.631601423568467,
"formula_full": "Ca2 Fe2 As2 F2",
"formula_reduced": "CaFeAsF",
"formula_anonymous": "ABCD",
"energy": -47.15131675,
"energy_per_atom": -5.89391459375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.71531675,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.4301212,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.761000Z",
"spacegroup": 59
},
{
"id": "mp-1093853",
"created_at": "2022-09-04T14:41:04.397309Z",
"structure_string": "Sc2 Zn1 Cd1\n1.0\n-5.759831 5.976439 8.520642\n5.759831 -5.976439 8.520642\n5.759831 5.976439 -8.520642\nSc Zn Cd\n2 1 1\ndirect\n0.000000 0.241030 0.241030 Sc\n0.000000 0.758970 0.758970 Sc\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Zn",
"Cd"
],
"chemical_system": "Cd-Sc-Zn",
"density": 0.37893485337545485,
"density_atomic": 0.0034093803158574978,
"volume": 1173.2337344107516,
"volume_molar": 176.63446732505005,
"formula_full": "Sc2 Zn1 Cd1",
"formula_reduced": "Sc2ZnCd",
"formula_anonymous": "ABC2",
"energy": -6.79094162,
"energy_per_atom": -1.697735405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.79094162,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9991095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.745000Z",
"spacegroup": 71
},
{
"id": "mp-1184049",
"created_at": "2022-09-04T14:41:04.992691Z",
"structure_string": "Ce2 Eu6\n1.0\n3.880813 -6.721766 0.000000\n3.880813 6.721766 0.000000\n0.000000 0.000000 6.308644\nCe Eu\n2 6\ndirect\n0.333333 0.666667 0.750000 Ce\n0.666667 0.333333 0.250000 Ce\n0.169951 0.339903 0.250000 Eu\n0.660097 0.830049 0.250000 Eu\n0.169951 0.830049 0.250000 Eu\n0.830049 0.660097 0.750000 Eu\n0.339903 0.169951 0.750000 Eu\n0.830049 0.169951 0.750000 Eu\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ce",
"Eu"
],
"chemical_system": "Ce-Eu",
"density": 6.013939571199297,
"density_atomic": 0.024306244635918954,
"volume": 329.1335259654989,
"volume_molar": 24.776105277491865,
"formula_full": "Ce2 Eu6",
"formula_reduced": "CeEu3",
"formula_anonymous": "AB3",
"energy": -72.21754846,
"energy_per_atom": -9.0271935575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.21754846,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.1890316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.086000Z",
"spacegroup": 194
},
{
"id": "mp-772209",
"created_at": "2022-09-04T14:41:08.444656Z",
"structure_string": "Cr4 P16 O44\n1.0\n-9.525592 0.000000 0.000000\n-0.013253 -9.554102 0.000000\n3.554892 3.728262 9.561272\nCr P O\n4 16 44\ndirect\n0.755348 0.777748 0.015231 Cr\n0.267768 0.729783 0.495948 Cr\n0.732232 0.270217 0.504052 Cr\n0.244652 0.222252 0.984769 Cr\n0.936221 0.586799 0.226771 P\n0.761615 0.911526 0.558425 P\n0.926232 0.250560 0.073807 P\n0.404472 0.774216 0.089774 P\n0.737664 0.580162 0.388767 P\n0.594864 0.904146 0.755549 P\n0.916672 0.110736 0.284000 P\n0.412509 0.556930 0.245531 P\n0.587491 0.443070 0.754469 P\n0.083328 0.889264 0.716000 P\n0.405136 0.095854 0.244451 P\n0.262336 0.419838 0.611233 P\n0.595528 0.225784 0.910226 P\n0.073768 0.749440 0.926193 P\n0.238385 0.088474 0.441575 P\n0.063779 0.413201 0.773229 P\n0.013989 0.822617 0.038309 O\n0.801760 0.981114 0.186766 O\n0.931807 0.959071 0.653333 O\n0.817044 0.642616 0.133900 O\n0.973124 0.425775 0.135971 O\n0.525854 0.762569 0.033243 O\n0.758971 0.759383 0.434330 O\n0.419861 0.918024 0.224025 O\n0.862592 0.530330 0.321816 O\n0.682568 0.859695 0.644191 O\n0.980062 0.197663 0.202195 O\n0.748293 0.229594 0.031144 O\n0.699479 0.905681 0.892053 O\n0.586273 0.530009 0.256974 O\n0.369862 0.639453 0.131031 O\n0.303274 0.973998 0.497045 O\n0.746637 0.523491 0.500616 O\n0.887545 0.229960 0.401095 O\n0.415238 0.664863 0.383866 O\n0.446070 0.811364 0.686296 O\n0.916369 0.320648 0.686221 O\n0.683432 0.590076 0.825667 O\n0.316568 0.409924 0.174333 O\n0.083631 0.679352 0.313779 O\n0.553930 0.188636 0.313704 O\n0.584762 0.335137 0.616134 O\n0.112455 0.770040 0.598905 O\n0.253363 0.476509 0.499384 O\n0.696726 0.026002 0.502955 O\n0.630138 0.360547 0.868969 O\n0.413727 0.469991 0.743026 O\n0.300521 0.094319 0.107947 O\n0.251707 0.770406 0.968856 O\n0.019938 0.802337 0.797805 O\n0.317432 0.140305 0.355809 O\n0.137408 0.469670 0.678184 O\n0.580139 0.081976 0.775975 O\n0.241029 0.240617 0.565670 O\n0.474146 0.237431 0.966757 O\n0.026876 0.574225 0.864029 O\n0.182956 0.357384 0.866100 O\n0.068193 0.040929 0.346667 O\n0.198240 0.018886 0.813234 O\n0.986011 0.177383 0.961691 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 2.6860355890991685,
"density_atomic": 0.07354996177673451,
"volume": 870.1568084328309,
"volume_molar": 8.187823099460722,
"formula_full": "Cr4 P16 O44",
"formula_reduced": "CrP4O11",
"formula_anonymous": "AB4C11",
"energy": -504.15748534,
"energy_per_atom": -7.8774607084375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -465.93348534,
"band_gap": 2.5725,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0057028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.244000Z",
"spacegroup": 2
}
]
}