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=density_atomic&page=11500",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=11498",
"results": [
{
"id": "mp-1009537",
"created_at": "2022-09-04T14:42:57.189925Z",
"structure_string": "Os1 C1\n1.0\n2.697561 0.000000 0.000000\n0.000000 2.697561 0.000000\n0.000000 0.000000 2.697561\nOs C\n1 1\ndirect\n0.000000 0.000000 0.000000 Os\n0.500000 0.500000 0.500000 C\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Os",
"C"
],
"chemical_system": "C-Os",
"density": 17.1081809371033,
"density_atomic": 0.10188638962027821,
"volume": 19.629707240131165,
"volume_molar": 5.91064300388305,
"formula_full": "Os1 C1",
"formula_reduced": "OsC",
"formula_anonymous": "AB",
"energy": -17.49700042,
"energy_per_atom": -8.74850021,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.49700042,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.884000Z",
"spacegroup": 221
},
{
"id": "mp-1031671",
"created_at": "2022-09-04T14:41:21.606523Z",
"structure_string": "Mg6 Cr1 Ni1 O8\n1.0\n8.444350 0.000000 0.000000\n-0.000000 4.312390 0.000000\n0.000000 0.000000 4.312390\nMg Cr Ni O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.247846 -0.000000 0.500000 Mg\n0.752154 0.000000 0.500000 Mg\n0.247846 0.500000 0.000000 Mg\n0.752154 0.500000 -0.000000 Mg\n0.500000 -0.000000 0.000000 Cr\n0.000000 -0.000000 0.000000 Ni\n0.252535 0.000000 -0.000000 O\n0.747465 -0.000000 0.000000 O\n0.249811 0.500000 0.500000 O\n0.750189 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": [
"Mg",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Mg-Ni-O",
"density": 4.065928702491388,
"density_atomic": 0.10188674700858615,
"volume": 157.03710707980161,
"volume_molar": 5.910622271110987,
"formula_full": "Mg6 Cr1 Ni1 O8",
"formula_reduced": "Mg6CrNiO8",
"formula_anonymous": "ABC6D8",
"energy": -106.70955399,
"energy_per_atom": -6.669347124375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.67355399,
"band_gap": 0.2984,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.6731837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.678000Z",
"spacegroup": 123
},
{
"id": "mp-1037956",
"created_at": "2022-09-04T14:44:17.021544Z",
"structure_string": "Ca1 Mg30 Zn1 O32\n1.0\n8.568880 0.000000 0.000000\n0.000000 8.568880 0.000000\n0.000000 0.000000 8.554858\nCa Mg Zn O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253267 0.000000 0.252906 Mg\n0.253267 0.000000 0.747094 Mg\n0.746733 0.000000 0.252906 Mg\n0.746733 0.000000 0.747094 Mg\n0.250030 0.500000 0.250322 Mg\n0.250030 0.500000 0.749678 Mg\n0.749970 0.500000 0.250322 Mg\n0.749970 0.500000 0.749678 Mg\n0.000000 0.253267 0.252906 Mg\n0.000000 0.253267 0.747094 Mg\n0.500000 0.250030 0.250322 Mg\n0.500000 0.250030 0.749678 Mg\n0.000000 0.746733 0.252906 Mg\n0.000000 0.746733 0.747094 Mg\n0.500000 0.749970 0.250322 Mg\n0.500000 0.749970 0.749678 Mg\n0.252718 0.252718 0.000000 Mg\n0.250027 0.250027 0.500000 Mg\n0.747282 0.252718 0.000000 Mg\n0.749973 0.250027 0.500000 Mg\n0.252718 0.747282 0.000000 Mg\n0.250027 0.749973 0.500000 Mg\n0.747282 0.747282 0.000000 Mg\n0.749973 0.749973 0.500000 Mg\n0.000000 0.000000 0.500000 Zn\n0.000000 0.262190 0.000000 O\n0.000000 0.256491 0.500000 O\n0.500000 0.252343 0.000000 O\n0.500000 0.250592 0.500000 O\n0.000000 0.737810 0.000000 O\n0.000000 0.743509 0.500000 O\n0.500000 0.747657 0.000000 O\n0.500000 0.749408 0.500000 O\n0.249539 0.249539 0.250000 O\n0.249539 0.249539 0.750000 O\n0.750461 0.249539 0.250000 O\n0.750461 0.249539 0.750000 O\n0.249539 0.750461 0.250000 O\n0.249539 0.750461 0.750000 O\n0.750461 0.750461 0.250000 O\n0.750461 0.750461 0.750000 O\n0.000000 0.000000 0.261044 O\n0.000000 0.000000 0.738956 O\n0.500000 0.000000 0.251841 O\n0.500000 0.000000 0.748159 O\n0.000000 0.500000 0.251841 O\n0.000000 0.500000 0.748159 O\n0.500000 0.500000 0.250104 O\n0.500000 0.500000 0.749896 O\n0.262190 0.000000 0.000000 O\n0.256491 0.000000 0.500000 O\n0.737810 0.000000 0.000000 O\n0.743509 0.000000 0.500000 O\n0.252343 0.500000 0.000000 O\n0.250592 0.500000 0.500000 O\n0.747657 0.500000 0.000000 O\n0.749408 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Zn",
"O"
],
"chemical_system": "Ca-Mg-O-Zn",
"density": 3.55985674220136,
"density_atomic": 0.10188706381575587,
"volume": 628.1464751573595,
"volume_molar": 5.91060389264916,
"formula_full": "Ca1 Mg30 Zn1 O32",
"formula_reduced": "CaMg30ZnO32",
"formula_anonymous": "ABC30D32",
"energy": -401.83439256,
"energy_per_atom": -6.27866238375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.85039256,
"band_gap": 3.99,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002742,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.349000Z",
"spacegroup": 123
},
{
"id": "mp-770361",
"created_at": "2022-09-04T14:41:52.812731Z",
"structure_string": "Li4 V8 B4 O20\n1.0\n3.058613 0.000000 0.000000\n0.000000 9.314923 0.000000\n0.000000 0.000000 12.401503\nLi V B O\n4 8 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.002104 0.283906 V\n0.500000 0.240320 0.108743 V\n0.500000 0.259680 0.608743 V\n0.000000 0.497896 0.783906 V\n0.000000 0.502104 0.216094 V\n0.500000 0.740320 0.391257 V\n0.500000 0.759680 0.891257 V\n0.000000 0.997896 0.716094 V\n0.500000 0.223866 0.861624 B\n0.500000 0.276134 0.361624 B\n0.500000 0.723866 0.638376 B\n0.500000 0.776134 0.138376 B\n0.000000 0.110641 0.151063 O\n0.000000 0.118583 0.581007 O\n0.500000 0.125321 0.352340 O\n0.500000 0.145094 0.762886 O\n0.500000 0.153805 0.956105 O\n0.500000 0.346195 0.456105 O\n0.500000 0.354906 0.262886 O\n0.500000 0.374679 0.852340 O\n0.000000 0.381417 0.081007 O\n0.000000 0.389359 0.651063 O\n0.000000 0.610641 0.348937 O\n0.000000 0.618583 0.918993 O\n0.500000 0.625321 0.147660 O\n0.500000 0.645094 0.737114 O\n0.500000 0.653805 0.543895 O\n0.500000 0.846195 0.043895 O\n0.500000 0.854906 0.237114 O\n0.500000 0.874679 0.647660 O\n0.000000 0.881417 0.418993 O\n0.000000 0.889359 0.848937 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"V",
"B",
"O"
],
"chemical_system": "B-Li-O-V",
"density": 3.752849294723743,
"density_atomic": 0.10188831470171576,
"volume": 353.32805440341406,
"volume_molar": 5.910531327984159,
"formula_full": "Li4 V8 B4 O20",
"formula_reduced": "LiV2BO5",
"formula_anonymous": "ABC2D5",
"energy": -300.45003670000006,
"energy_per_atom": -8.345834352777779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.1100367,
"band_gap": 1.4777999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.999987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.253000Z",
"spacegroup": 55
},
{
"id": "mp-1036333",
"created_at": "2022-09-04T14:41:11.790665Z",
"structure_string": "Mg14 Mn1 Cu1 O16\n1.0\n4.268341 0.000000 0.000000\n0.000000 8.571438 0.000000\n0.000000 0.000000 8.584401\nMg Mn Cu O\n14 1 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.745432 0.000000 Mg\n0.500000 0.254568 0.000000 Mg\n0.500000 0.748779 0.500000 Mg\n0.500000 0.251221 0.500000 Mg\n0.500000 0.000000 0.747162 Mg\n0.500000 0.500000 0.751642 Mg\n0.500000 0.000000 0.252838 Mg\n0.500000 0.500000 0.248358 Mg\n0.000000 0.747759 0.749532 Mg\n0.000000 0.252241 0.749532 Mg\n0.000000 0.747759 0.250468 Mg\n0.000000 0.252241 0.250468 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.743719 O\n0.000000 0.500000 0.744465 O\n0.000000 0.000000 0.256281 O\n0.000000 0.500000 0.255535 O\n0.500000 0.750084 0.751239 O\n0.500000 0.249916 0.751239 O\n0.500000 0.750084 0.248761 O\n0.500000 0.249916 0.248761 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.757369 0.000000 O\n0.000000 0.242631 0.000000 O\n0.000000 0.749813 0.500000 O\n0.000000 0.250187 0.500000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-Mn-O",
"density": 3.779001753636288,
"density_atomic": 0.10188897320042445,
"volume": 314.0673518914871,
"volume_molar": 5.910493128784335,
"formula_full": "Mg14 Mn1 Cu1 O16",
"formula_reduced": "Mg14MnCuO16",
"formula_anonymous": "ABC14D16",
"energy": -205.65993011,
"energy_per_atom": -6.4268728159375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.99993011,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.728434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.635000Z",
"spacegroup": 47
},
{
"id": "mp-863262",
"created_at": "2022-09-04T14:42:24.856395Z",
"structure_string": "Sr2 Ni4 P4 H8 O20\n1.0\n-0.000124 6.099939 -0.000069\n-9.019345 0.000184 -0.009211\n1.451422 3.049862 6.780238\nSr Ni P H O\n2 4 4 8 20\ndirect\n0.499986 0.500059 0.000002 Sr\n0.999993 0.999960 0.999964 Sr\n0.000069 0.000130 0.500036 Ni\n0.500143 0.999935 0.499969 Ni\n0.500030 0.500068 0.500085 Ni\n0.000414 0.499727 0.499696 Ni\n0.888820 0.698604 0.222329 P\n0.388872 0.198582 0.222257 P\n0.611143 0.801400 0.777687 P\n0.111092 0.301416 0.777755 P\n0.897101 0.357613 0.205718 H\n0.397128 0.857595 0.205700 H\n0.602808 0.142379 0.794252 H\n0.102778 0.642386 0.794277 H\n0.817228 0.258715 0.365472 H\n0.317213 0.758755 0.365501 H\n0.682648 0.241294 0.634591 H\n0.182670 0.741237 0.634549 H\n0.998346 0.706796 0.003149 O\n0.498361 0.206806 0.003113 O\n0.501560 0.793232 0.996883 O\n0.001545 0.293221 0.996921 O\n0.831187 0.870358 0.337781 O\n0.331196 0.370303 0.337769 O\n0.668933 0.629648 0.662232 O\n0.168932 0.129699 0.662240 O\n0.820078 0.366198 0.359871 O\n0.320119 0.866232 0.359866 O\n0.679920 0.133800 0.640120 O\n0.179879 0.633751 0.640128 O\n0.074351 0.616775 0.273089 O\n0.574354 0.116811 0.273078 O\n0.652580 0.616734 0.273143 O\n0.152609 0.116781 0.273096 O\n0.847340 0.883310 0.726929 O\n0.347318 0.383257 0.726972 O\n0.425632 0.883243 0.726888 O\n0.925629 0.383199 0.726893 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Sr",
"Ni",
"P",
"H",
"O"
],
"chemical_system": "H-Ni-O-P-Sr",
"density": 3.8378112544336194,
"density_atomic": 0.10188984794421947,
"volume": 372.95177848143857,
"volume_molar": 5.910442386072533,
"formula_full": "Sr2 Ni4 P4 H8 O20",
"formula_reduced": "SrNi2P2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -255.12114053,
"energy_per_atom": -6.713714224473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.21714053,
"band_gap": 3.4774000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.188000Z",
"spacegroup": 12
},
{
"id": "mp-9812",
"created_at": "2022-09-04T14:43:05.432547Z",
"structure_string": "Zn2 C2 O6\n1.0\n5.263292 -2.360661 0.000000\n5.263292 2.360661 0.000000\n4.204502 0.000000 3.949320\nZn C O\n2 2 6\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.750000 0.750000 0.750000 C\n0.250000 0.250000 0.250000 C\n0.475048 0.750000 0.024952 O\n0.750000 0.024952 0.475048 O\n0.975048 0.524952 0.250000 O\n0.524952 0.250000 0.975048 O\n0.250000 0.975048 0.524952 O\n0.024952 0.475048 0.750000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zn",
"C",
"O"
],
"chemical_system": "C-O-Zn",
"density": 4.244193810043934,
"density_atomic": 0.10189587190360373,
"volume": 98.13940263900261,
"volume_molar": 5.910092967943892,
"formula_full": "Zn2 C2 O6",
"formula_reduced": "ZnCO3",
"formula_anonymous": "ABC3",
"energy": -68.88936604,
"energy_per_atom": -6.8889366039999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.76736604,
"band_gap": 3.5639,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004407,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.747000Z",
"spacegroup": 167
},
{
"id": "mp-1188504",
"created_at": "2022-09-04T14:41:36.829478Z",
"structure_string": "H10 Se2 N2 O6\n1.0\n4.910919 0.081162 1.587918\n-0.501180 5.711151 1.923750\n0.037885 -0.096494 6.964749\nH Se N O\n10 2 2 6\ndirect\n0.807176 0.963914 0.730647 H\n0.192824 0.036086 0.269353 H\n0.612647 0.710088 0.820795 H\n0.387353 0.289912 0.179205 H\n0.716063 0.859170 0.559931 H\n0.283937 0.140830 0.440069 H\n0.474059 0.966832 0.732292 H\n0.525941 0.033168 0.267708 H\n0.745003 0.408511 0.540532 H\n0.254997 0.591489 0.459468 H\n0.949409 0.666614 0.185981 Se\n0.050591 0.333386 0.814019 Se\n0.651104 0.875360 0.713813 N\n0.348896 0.124640 0.286187 N\n0.845570 0.891704 0.287451 O\n0.154430 0.108296 0.712549 O\n0.763433 0.408797 0.391296 O\n0.236567 0.591203 0.608704 O\n0.273493 0.635445 0.198229 O\n0.726507 0.364555 0.801771 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"H",
"Se",
"N",
"O"
],
"chemical_system": "H-N-O-Se",
"density": 2.4704839776806238,
"density_atomic": 0.1018981748798243,
"volume": 196.27436922778458,
"volume_molar": 5.909959395349656,
"formula_full": "H10 Se2 N2 O6",
"formula_reduced": "H5SeNO3",
"formula_anonymous": "ABC3D5",
"energy": -106.37950852,
"energy_per_atom": -5.318975426,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.53550851999998,
"band_gap": 4.410900000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005323,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.372000Z",
"spacegroup": 2
},
{
"id": "mp-1035599",
"created_at": "2022-09-04T14:39:14.954544Z",
"structure_string": "Mg14 Fe1 Si1 O16\n1.0\n8.597953 0.000000 0.000000\n0.000000 8.553386 0.000000\n0.000000 0.000000 4.270169\nMg Fe Si O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.245631 0.500000 Mg\n0.000000 0.754369 0.500000 Mg\n0.500000 0.248928 0.500000 Mg\n0.500000 0.751072 0.500000 Mg\n0.250349 0.000000 0.500000 Mg\n0.252564 0.500000 0.500000 Mg\n0.749651 0.000000 0.500000 Mg\n0.747436 0.500000 0.500000 Mg\n0.250798 0.246686 0.000000 Mg\n0.250798 0.753314 0.000000 Mg\n0.749202 0.246686 0.000000 Mg\n0.749202 0.753314 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Si\n0.260611 0.000000 0.000000 O\n0.252300 0.500000 0.000000 O\n0.739389 0.000000 0.000000 O\n0.747700 0.500000 0.000000 O\n0.248471 0.250492 0.500000 O\n0.248471 0.749508 0.500000 O\n0.751529 0.250492 0.500000 O\n0.751529 0.749508 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.273238 0.000000 O\n0.000000 0.726762 0.000000 O\n0.500000 0.252051 0.000000 O\n0.500000 0.747949 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Mg-O-Si",
"density": 3.5966792820122677,
"density_atomic": 0.10189943517251404,
"volume": 314.03510672875206,
"volume_molar": 5.909886300944275,
"formula_full": "Mg14 Fe1 Si1 O16",
"formula_reduced": "Mg14FeSiO16",
"formula_anonymous": "ABC14D16",
"energy": -204.25224201,
"energy_per_atom": -6.3828825628125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.00424201,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.333335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.286000Z",
"spacegroup": 47
},
{
"id": "mp-1039781",
"created_at": "2022-09-04T14:45:01.900219Z",
"structure_string": "Na1 Mg30 W1 O32\n1.0\n8.565666 0.000000 0.000000\n0.000000 8.565666 0.000000\n0.000000 0.000000 8.560180\nNa Mg W O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.243862 0.243862 0.000000 Mg\n0.756138 0.243862 0.000000 Mg\n0.243862 0.756138 0.000000 Mg\n0.756138 0.756138 0.000000 Mg\n0.248730 0.248730 0.500000 Mg\n0.751270 0.248730 0.500000 Mg\n0.248730 0.751270 0.500000 Mg\n0.751270 0.751270 0.500000 Mg\n0.247731 0.000000 0.249006 Mg\n0.752269 0.000000 0.249006 Mg\n0.244988 0.500000 0.253451 Mg\n0.755012 0.500000 0.253451 Mg\n0.247731 0.000000 0.750994 Mg\n0.752269 0.000000 0.750994 Mg\n0.244988 0.500000 0.746549 Mg\n0.755012 0.500000 0.746549 Mg\n0.000000 0.247731 0.249006 Mg\n0.500000 0.244988 0.253451 Mg\n0.000000 0.752269 0.249006 Mg\n0.500000 0.755012 0.253451 Mg\n0.000000 0.247731 0.750994 Mg\n0.500000 0.244988 0.746549 Mg\n0.000000 0.752269 0.750994 Mg\n0.500000 0.755012 0.746549 Mg\n0.500000 0.500000 0.000000 W\n0.000000 0.000000 0.262973 O\n0.500000 0.000000 0.252190 O\n0.000000 0.500000 0.252190 O\n0.500000 0.500000 0.253824 O\n0.000000 0.000000 0.737027 O\n0.500000 0.000000 0.747810 O\n0.000000 0.500000 0.747810 O\n0.500000 0.500000 0.746176 O\n0.251170 0.251170 0.249288 O\n0.748830 0.251170 0.249288 O\n0.251170 0.748830 0.249288 O\n0.748830 0.748830 0.249288 O\n0.251170 0.251170 0.750712 O\n0.748830 0.251170 0.750712 O\n0.251170 0.748830 0.750712 O\n0.748830 0.748830 0.750712 O\n0.263266 0.000000 0.000000 O\n0.736734 0.000000 0.000000 O\n0.247816 0.500000 0.000000 O\n0.752184 0.500000 0.000000 O\n0.252800 0.000000 0.500000 O\n0.747200 0.000000 0.500000 O\n0.251329 0.500000 0.500000 O\n0.748671 0.500000 0.500000 O\n0.000000 0.263266 0.000000 O\n0.500000 0.247816 0.000000 O\n0.000000 0.736734 0.000000 O\n0.500000 0.752184 0.000000 O\n0.000000 0.252800 0.500000 O\n0.500000 0.251329 0.500000 O\n0.000000 0.747200 0.500000 O\n0.500000 0.748671 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Na",
"Mg",
"W",
"O"
],
"chemical_system": "Mg-Na-O-W",
"density": 3.8282532852362783,
"density_atomic": 0.10190014571706137,
"volume": 628.0658339557638,
"volume_molar": 5.909845091606871,
"formula_full": "Na1 Mg30 W1 O32",
"formula_reduced": "NaMg30WO32",
"formula_anonymous": "ABC30D32",
"energy": -409.42811739,
"energy_per_atom": -6.39731433421875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.00611739,
"band_gap": 3.1153000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0018166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.694000Z",
"spacegroup": 123
},
{
"id": "mp-1032615",
"created_at": "2022-09-04T14:43:07.045933Z",
"structure_string": "Mg6 Zn1 Fe1 O8\n1.0\n8.628063 0.000000 0.000000\n0.000000 4.265939 0.000000\n0.000000 0.000000 4.265939\nMg Zn Fe O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248439 0.000000 0.500000 Mg\n0.751561 0.000000 0.500000 Mg\n0.248439 0.500000 0.000000 Mg\n0.751561 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.000000 Fe\n0.246447 0.000000 0.000000 O\n0.753553 0.000000 0.000000 O\n0.250968 0.500000 0.500000 O\n0.749031 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": [
"Mg",
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O-Zn",
"density": 4.178213938217937,
"density_atomic": 0.10190075294285394,
"volume": 157.01552282908858,
"volume_molar": 5.909809874886031,
"formula_full": "Mg6 Zn1 Fe1 O8",
"formula_reduced": "Mg6ZnFeO8",
"formula_anonymous": "ABC6D8",
"energy": -100.73478226,
"energy_per_atom": -6.29592389125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.98278226,
"band_gap": 3.4026999999999994,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0000014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.459000Z",
"spacegroup": 123
},
{
"id": "mp-728959",
"created_at": "2022-09-04T14:42:14.127271Z",
"structure_string": "Ca1 V2 P2 H8 O14\n1.0\n-6.396745 0.000000 0.000000\n-0.025597 -6.429202 0.000000\n0.419371 1.666394 6.442694\nCa V P H O\n1 2 2 8 14\ndirect\n0.524713 0.465889 0.156073 Ca\n0.828715 0.494878 0.694330 V\n0.320911 0.940515 0.525560 V\n0.330036 0.464052 0.619964 P\n0.832627 0.964136 0.602192 P\n0.971419 0.477290 0.095645 H\n0.899272 0.716458 0.176619 H\n0.418770 0.884877 0.056956 H\n0.222475 0.732647 0.013965 H\n0.186872 0.246271 0.236521 H\n0.164356 0.179202 0.984795 H\n0.660081 0.066126 0.270002 H\n0.787101 0.085795 0.078297 H\n0.783603 0.447749 0.441941 O\n0.322456 0.008781 0.777540 O\n0.350989 0.615673 0.473208 O\n0.140393 0.522705 0.753003 O\n0.307801 0.236327 0.468433 O\n0.523867 0.480689 0.775490 O\n0.856072 0.196050 0.737881 O\n0.010139 0.906719 0.446691 O\n0.828407 0.817041 0.751717 O\n0.627137 0.936164 0.456133 O\n0.861060 0.581968 0.070919 O\n0.331074 0.796855 0.123070 O\n0.165094 0.300986 0.109425 O\n0.648959 0.105955 0.133932 O\n",
"nsites": 27,
"nelements": 5,
"elements": [
"Ca",
"V",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-O-P-V",
"density": 2.7322205735198666,
"density_atomic": 0.10190139982024454,
"volume": 264.96201276555934,
"volume_molar": 5.909772358989316,
"formula_full": "Ca1 V2 P2 H8 O14",
"formula_reduced": "CaV2P2(H4O7)2",
"formula_anonymous": "AB2C2D8E14",
"energy": -183.46860463,
"energy_per_atom": -6.795133504814815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.45060463,
"band_gap": 0.1371000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9728819,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.317000Z",
"spacegroup": 1
}
]
}