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_full&page=10180",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_full&page=10178",
"results": [
{
"id": "mp-761020",
"created_at": "2022-09-04T14:45:58.884812Z",
"structure_string": "Co8 O4 F12\n1.0\n3.127379 4.662938 0.000000\n-3.127379 4.662938 0.000000\n0.000000 4.092379 9.293674\nCo O F\n8 4 12\ndirect\n0.617163 0.132753 0.253562 Co\n0.382837 0.867247 0.746438 Co\n0.760057 0.760057 0.018186 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.132753 0.617163 0.253562 Co\n0.867247 0.382837 0.746438 Co\n0.239943 0.239943 0.981814 Co\n0.426476 0.426476 0.351538 O\n0.573524 0.573524 0.648462 O\n0.831077 0.831077 0.155236 O\n0.168923 0.168923 0.844764 O\n0.397630 0.896432 0.400256 F\n0.319145 0.319145 0.141696 F\n0.925868 0.925868 0.347641 F\n0.680855 0.680855 0.858304 F\n0.358208 0.851617 0.096812 F\n0.602370 0.103568 0.599744 F\n0.851617 0.358208 0.096812 F\n0.148383 0.641792 0.903188 F\n0.896432 0.397630 0.400256 F\n0.641792 0.148383 0.903188 F\n0.074132 0.074132 0.652359 F\n0.103568 0.602370 0.599744 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.6770142831762325,
"density_atomic": 0.08854288226063932,
"volume": 271.0551021972877,
"volume_molar": 6.801383246451049,
"formula_full": "Co8 O4 F12",
"formula_reduced": "Co2OF3",
"formula_anonymous": "AB2C3",
"energy": -146.38823536,
"energy_per_atom": -6.099509806666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.99223536,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8672934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.440000Z",
"spacegroup": 12
},
{
"id": "mp-755907",
"created_at": "2022-09-04T14:43:50.794900Z",
"structure_string": "Co8 O4 F12\n1.0\n4.736048 0.000000 0.000000\n0.000000 5.716635 0.000000\n0.000000 1.194592 10.321851\nCo O F\n8 4 12\ndirect\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.531231 0.741092 0.268907 Co\n0.468769 0.258908 0.731093 Co\n0.031231 0.258908 0.231093 Co\n0.000000 0.500000 0.500000 Co\n0.968769 0.741092 0.768907 Co\n0.000000 0.000000 0.000000 Co\n0.800194 0.718893 0.924706 O\n0.699806 0.718893 0.424706 O\n0.300194 0.281107 0.575294 O\n0.199806 0.281107 0.075294 O\n0.799658 0.478210 0.679254 F\n0.814739 0.224266 0.411945 F\n0.800940 0.984515 0.175879 F\n0.700342 0.478210 0.179254 F\n0.685261 0.224266 0.911945 F\n0.699060 0.984515 0.675879 F\n0.314739 0.775734 0.088055 F\n0.300940 0.015485 0.324121 F\n0.299658 0.521790 0.820746 F\n0.199060 0.015485 0.824121 F\n0.200342 0.521790 0.320746 F\n0.185261 0.775734 0.588055 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.536408316953077,
"density_atomic": 0.08588100082118698,
"volume": 279.4564545186246,
"volume_molar": 7.0121921058403975,
"formula_full": "Co8 O4 F12",
"formula_reduced": "Co2OF3",
"formula_anonymous": "AB2C3",
"energy": -145.95636933999998,
"energy_per_atom": -6.081515389166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.56036934,
"band_gap": 0.3415000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.335000Z",
"spacegroup": 14
},
{
"id": "mp-782656",
"created_at": "2022-09-04T14:43:08.197833Z",
"structure_string": "Co8 O4 F12\n1.0\n3.318247 4.566680 0.000000\n-3.318247 4.566680 0.000000\n0.000000 0.677004 9.041903\nCo O F\n8 4 12\ndirect\n0.893031 0.893031 0.602464 Co\n0.641627 0.641627 0.882536 Co\n0.500000 0.500000 0.500000 Co\n0.255652 0.255652 0.767891 Co\n0.744348 0.744348 0.232109 Co\n0.106969 0.106969 0.397536 Co\n0.358373 0.358373 0.117464 Co\n0.000000 0.000000 0.000000 Co\n0.781345 0.218655 0.500000 O\n0.224230 0.224230 0.968746 O\n0.775770 0.775770 0.031254 O\n0.218655 0.781345 0.500000 O\n0.947580 0.567839 0.739996 F\n0.567839 0.947580 0.739996 F\n0.479001 0.479001 0.730637 F\n0.969228 0.969228 0.231980 F\n0.726481 0.726481 0.460041 F\n0.273519 0.273519 0.539959 F\n0.030772 0.030772 0.768020 F\n0.520999 0.520999 0.269363 F\n0.695838 0.304162 0.000000 F\n0.432161 0.052420 0.260004 F\n0.052420 0.432161 0.260004 F\n0.304162 0.695838 0.000000 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.6262292759705215,
"density_atomic": 0.08758144604484756,
"volume": 274.03064329070787,
"volume_molar": 6.876046276874969,
"formula_full": "Co8 O4 F12",
"formula_reduced": "Co2OF3",
"formula_anonymous": "AB2C3",
"energy": -146.01133222,
"energy_per_atom": -6.083805509166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.61533222,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.032000Z",
"spacegroup": 12
},
{
"id": "mp-850485",
"created_at": "2022-09-04T14:43:22.560962Z",
"structure_string": "Co8 O4 F12\n1.0\n3.082263 -6.412001 0.000000\n3.082263 6.412001 0.000000\n0.000000 0.000000 6.818634\nCo O F\n8 4 12\ndirect\n0.624965 0.874858 0.750000 Co\n0.125142 0.375035 0.750000 Co\n0.125681 0.874319 0.750000 Co\n0.375671 0.624329 0.250000 Co\n0.874319 0.125681 0.250000 Co\n0.624329 0.375671 0.750000 Co\n0.874858 0.624965 0.250000 Co\n0.375035 0.125142 0.250000 Co\n0.469712 0.530288 0.750000 O\n0.780013 0.219987 0.750000 O\n0.530288 0.469712 0.250000 O\n0.219987 0.780013 0.250000 O\n0.973848 0.026152 0.750000 F\n0.625086 0.874823 0.051252 F\n0.125177 0.374914 0.051252 F\n0.874823 0.625086 0.948748 F\n0.374914 0.125177 0.948748 F\n0.625086 0.874823 0.448748 F\n0.125177 0.374914 0.448748 F\n0.026152 0.973848 0.250000 F\n0.276785 0.723215 0.750000 F\n0.723215 0.276785 0.250000 F\n0.874823 0.625086 0.551252 F\n0.374914 0.125177 0.551252 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.70365687525591,
"density_atomic": 0.08904726641488805,
"volume": 269.519783888474,
"volume_molar": 6.762858650754878,
"formula_full": "Co8 O4 F12",
"formula_reduced": "Co2OF3",
"formula_anonymous": "AB2C3",
"energy": -138.16839803,
"energy_per_atom": -5.757016584583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.77239803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4559751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.291000Z",
"spacegroup": 63
},
{
"id": "mp-754866",
"created_at": "2022-09-04T14:47:14.527890Z",
"structure_string": "Co8 O4 F12\n1.0\n3.051397 9.612270 0.000000\n-3.051397 9.612270 0.000000\n0.000000 0.224769 4.799253\nCo O F\n8 4 12\ndirect\n0.868310 0.381820 0.499286 Co\n0.381820 0.868310 0.499286 Co\n0.131690 0.618180 0.500714 Co\n0.618180 0.131690 0.500714 Co\n0.500000 0.500000 0.000000 Co\n0.239997 0.239997 0.039599 Co\n0.000000 0.000000 0.000000 Co\n0.760003 0.760003 0.960401 Co\n0.829764 0.829764 0.680607 O\n0.581656 0.581656 0.672966 O\n0.170236 0.170236 0.319393 O\n0.418344 0.418344 0.327034 O\n0.951637 0.452284 0.807393 F\n0.201187 0.700400 0.804789 F\n0.452284 0.951637 0.807393 F\n0.700400 0.201187 0.804789 F\n0.075260 0.075260 0.701233 F\n0.319541 0.319541 0.717120 F\n0.924740 0.924740 0.298767 F\n0.680459 0.680459 0.282880 F\n0.547716 0.048363 0.192607 F\n0.048363 0.547716 0.192607 F\n0.798813 0.299600 0.195211 F\n0.299600 0.798813 0.195211 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.502958723074576,
"density_atomic": 0.08524774993223759,
"volume": 281.5323573827733,
"volume_molar": 7.064281186057025,
"formula_full": "Co8 O4 F12",
"formula_reduced": "Co2OF3",
"formula_anonymous": "AB2C3",
"energy": -145.42408698,
"energy_per_atom": -6.0593369575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.02808697999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.057000Z",
"spacegroup": 12
},
{
"id": "mp-763315",
"created_at": "2022-09-04T14:39:49.843529Z",
"structure_string": "Co8 O4 F12\n1.0\n3.219650 -3.416194 0.000000\n3.219650 3.416194 0.000000\n0.000000 0.000000 12.687428\nCo O F\n8 4 12\ndirect\n0.975034 0.975034 0.624515 Co\n0.975034 0.975034 0.875485 Co\n0.024966 0.024966 0.124515 Co\n0.024966 0.024966 0.375485 Co\n0.520181 0.520181 0.750000 Co\n0.479819 0.479819 0.250000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.301515 0.301515 0.377568 O\n0.301515 0.301515 0.122432 O\n0.698485 0.698485 0.622432 O\n0.698485 0.698485 0.877568 O\n0.799980 0.190277 0.750000 F\n0.809723 0.200020 0.250000 F\n0.804956 0.195044 0.000000 F\n0.804956 0.195044 0.500000 F\n0.287273 0.287273 0.625850 F\n0.287273 0.287273 0.874150 F\n0.712727 0.712727 0.125850 F\n0.712727 0.712727 0.374150 F\n0.190277 0.799980 0.750000 F\n0.200020 0.809723 0.250000 F\n0.195044 0.804956 0.000000 F\n0.195044 0.804956 0.500000 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.54225495860119,
"density_atomic": 0.08599168650049552,
"volume": 279.09674733337977,
"volume_molar": 7.003166242082365,
"formula_full": "Co8 O4 F12",
"formula_reduced": "Co2OF3",
"formula_anonymous": "AB2C3",
"energy": -146.60841936,
"energy_per_atom": -6.10868414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.21241935999998,
"band_gap": 0.6955,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.993000Z",
"spacegroup": 63
},
{
"id": "mp-1178540",
"created_at": "2022-09-04T14:42:07.950542Z",
"structure_string": "Co8 O16\n1.0\n2.464988 1.429826 0.000000\n-2.464988 1.429826 0.000000\n0.000000 0.070833 38.152033\nCo O\n8 16\ndirect\n0.469120 0.969620 0.312509 Co\n0.008598 0.511519 0.936468 Co\n0.009754 0.511871 0.187028 Co\n0.494570 0.984651 0.561880 Co\n0.488129 0.990246 0.812972 Co\n0.488481 0.991402 0.063532 Co\n0.015349 0.505430 0.438120 Co\n0.030380 0.530880 0.687491 Co\n0.839435 0.691385 0.838574 O\n0.347310 0.170482 0.413532 O\n0.823327 0.658917 0.088110 O\n0.153300 0.323243 0.039196 O\n0.134598 0.301857 0.287888 O\n0.362364 0.195761 0.663172 O\n0.698143 0.865402 0.712112 O\n0.341083 0.176673 0.911890 O\n0.676757 0.846700 0.960804 O\n0.308615 0.160565 0.161426 O\n0.804239 0.637636 0.336828 O\n0.159484 0.317095 0.537548 O\n0.829518 0.652690 0.586468 O\n0.707145 0.861326 0.213088 O\n0.138674 0.292855 0.786912 O\n0.682905 0.840516 0.462452 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Co",
"O"
],
"chemical_system": "Co-O",
"density": 4.491693604079174,
"density_atomic": 0.08924123289246297,
"volume": 268.9339806513023,
"volume_molar": 6.748159527621912,
"formula_full": "Co8 O16",
"formula_reduced": "CoO2",
"formula_anonymous": "AB2",
"energy": -161.35207809,
"energy_per_atom": -6.72300325375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.25607809,
"band_gap": 0.9883,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9996377,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.934000Z",
"spacegroup": 5
},
{
"id": "mp-755508",
"created_at": "2022-09-04T14:44:08.905645Z",
"structure_string": "Co8 O16\n1.0\n2.805019 -4.858436 0.000000\n2.805019 4.858436 0.000000\n0.000000 0.000000 8.551685\nCo O\n8 16\ndirect\n0.167358 0.832642 0.211095 Co\n0.333333 0.666667 0.485411 Co\n0.167358 0.334715 0.211095 Co\n0.665285 0.832642 0.211095 Co\n0.334715 0.167358 0.711095 Co\n0.666667 0.333333 0.985411 Co\n0.832642 0.665285 0.711095 Co\n0.832642 0.167358 0.711095 Co\n0.163627 0.836373 0.601973 O\n0.041567 0.520783 0.340931 O\n0.333333 0.666667 0.099035 O\n0.000000 0.000000 0.318464 O\n0.000000 0.000000 0.818464 O\n0.163627 0.327255 0.601973 O\n0.479217 0.958433 0.340931 O\n0.479217 0.520783 0.340931 O\n0.327255 0.163627 0.101973 O\n0.672745 0.836373 0.601973 O\n0.520783 0.479217 0.840931 O\n0.520783 0.041567 0.840931 O\n0.666667 0.333333 0.599035 O\n0.836373 0.672745 0.101973 O\n0.958433 0.479217 0.840931 O\n0.836373 0.163627 0.101973 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Co",
"O"
],
"chemical_system": "Co-O",
"density": 5.182529935579118,
"density_atomic": 0.10296680978710519,
"volume": 233.0848168416847,
"volume_molar": 5.848623233497682,
"formula_full": "Co8 O16",
"formula_reduced": "CoO2",
"formula_anonymous": "AB2",
"energy": -160.34524508,
"energy_per_atom": -6.681051878333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.24924508,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000656,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.670000Z",
"spacegroup": 186
},
{
"id": "mp-1344053",
"created_at": "2022-09-04T14:44:03.766453Z",
"structure_string": "Co8 O16\n1.0\n2.869170 0.000000 0.000000\n0.000000 8.308601 0.000000\n0.000000 0.000000 9.925634\nCo O\n8 16\ndirect\n0.750000 0.912166 0.601363 Co\n0.250000 0.587834 0.101363 Co\n0.750000 0.412166 0.898637 Co\n0.250000 0.087834 0.398637 Co\n0.250000 0.052558 0.884181 Co\n0.750000 0.947442 0.115819 Co\n0.250000 0.552558 0.615819 Co\n0.750000 0.447442 0.384181 Co\n0.750000 0.413950 0.568898 O\n0.250000 0.586050 0.431102 O\n0.750000 0.913950 0.931102 O\n0.250000 0.086050 0.068898 O\n0.750000 0.536650 0.214020 O\n0.250000 0.463350 0.785980 O\n0.750000 0.036650 0.285980 O\n0.250000 0.963350 0.714020 O\n0.750000 0.115723 0.522171 O\n0.250000 0.884277 0.477829 O\n0.750000 0.615723 0.977829 O\n0.250000 0.384277 0.022171 O\n0.250000 0.305960 0.351931 O\n0.750000 0.694040 0.648069 O\n0.750000 0.194040 0.851931 O\n0.250000 0.805960 0.148069 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Co",
"O"
],
"chemical_system": "Co-O",
"density": 5.10520707221749,
"density_atomic": 0.10143055458686166,
"volume": 236.6150919489178,
"volume_molar": 5.937205790236358,
"formula_full": "Co8 O16",
"formula_reduced": "CoO2",
"formula_anonymous": "AB2",
"energy": -161.36666051,
"energy_per_atom": -6.723610854583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.27066051,
"band_gap": 0.3203,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0035053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.386000Z",
"spacegroup": 62
},
{
"id": "mp-754738",
"created_at": "2022-09-04T14:44:07.606904Z",
"structure_string": "Co8 O12 F4\n1.0\n4.402093 0.000000 0.000000\n-0.012250 5.910096 0.000000\n-0.140232 -2.951049 8.766763\nCo O F\n8 12 4\ndirect\n0.467379 0.629287 0.761952 Co\n0.520216 0.119346 0.735600 Co\n0.511679 0.383912 0.254987 Co\n0.532783 0.864308 0.244986 Co\n0.987953 0.503215 0.005553 Co\n0.008972 0.747636 0.500285 Co\n0.965069 0.997437 0.995638 Co\n0.006165 0.252763 0.498881 Co\n0.802622 0.304009 0.103446 O\n0.808968 0.047261 0.593497 O\n0.801475 0.795994 0.099888 O\n0.675497 0.923901 0.843934 O\n0.703181 0.172902 0.346586 O\n0.685088 0.422312 0.849033 O\n0.704200 0.672809 0.347251 O\n0.301800 0.827434 0.653855 O\n0.303445 0.326981 0.653690 O\n0.317261 0.577713 0.155817 O\n0.202154 0.451900 0.402884 O\n0.181609 0.701913 0.905506 O\n0.782876 0.555030 0.610037 F\n0.309997 0.075735 0.149368 F\n0.221633 0.946381 0.391374 F\n0.197975 0.199824 0.895952 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 5.383516576905914,
"density_atomic": 0.10522482859308546,
"volume": 228.08305150878704,
"volume_molar": 5.723117671484357,
"formula_full": "Co8 O12 F4",
"formula_reduced": "Co2O3F",
"formula_anonymous": "AB2C3",
"energy": -154.48740183,
"energy_per_atom": -6.43697507625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.29140183,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.3473044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.535000Z",
"spacegroup": 1
},
{
"id": "mp-1638658",
"created_at": "2022-09-04T14:44:50.799469Z",
"structure_string": "Co8 O12 F4\n1.0\n4.444382 -0.140735 -0.000018\n-0.140774 4.444363 0.000015\n-0.000037 0.000032 12.025569\nCo O F\n8 12 4\ndirect\n0.535937 0.464058 0.373163 Co\n0.464161 0.535842 0.873138 Co\n0.993208 0.006793 0.000300 Co\n0.006855 0.993143 0.500297 Co\n0.996938 0.003061 0.251382 Co\n0.003133 0.996870 0.751381 Co\n0.526434 0.473567 0.124624 Co\n0.473554 0.526445 0.624622 Co\n0.196144 0.803853 0.623749 O\n0.180123 0.819870 0.879945 O\n0.803808 0.196194 0.123746 O\n0.819979 0.180030 0.379992 O\n0.299711 0.292664 0.003842 O\n0.292625 0.299749 0.503854 O\n0.707334 0.700293 0.003842 O\n0.700248 0.707378 0.503854 O\n0.319855 0.285999 0.244790 O\n0.285946 0.319896 0.744770 O\n0.714000 0.680148 0.244790 O\n0.680099 0.714058 0.744769 O\n0.223731 0.776268 0.125824 F\n0.218147 0.781849 0.373769 F\n0.776128 0.223874 0.625797 F\n0.781902 0.218099 0.873757 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 5.174499510539855,
"density_atomic": 0.10113943484214086,
"volume": 237.29616481898844,
"volume_molar": 5.954295443117117,
"formula_full": "Co8 O12 F4",
"formula_reduced": "Co2O3F",
"formula_anonymous": "AB2C3",
"energy": -155.22724414,
"energy_per_atom": -6.467801839166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.03124414,
"band_gap": 0.0623,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0427641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.200000Z",
"spacegroup": 36
},
{
"id": "mp-778816",
"created_at": "2022-09-04T14:44:30.869304Z",
"structure_string": "Co8 O12 F4\n1.0\n3.174695 4.236648 0.000000\n-3.174695 4.236648 0.000000\n0.000000 0.166867 8.484438\nCo O F\n8 12 4\ndirect\n0.892910 0.857809 0.625560 Co\n0.625077 0.625506 0.875416 Co\n0.483540 0.516460 0.500000 Co\n0.227402 0.273406 0.748853 Co\n0.726594 0.772598 0.251147 Co\n0.142191 0.107090 0.374440 Co\n0.374494 0.374923 0.124584 Co\n0.031120 0.968880 0.000000 Co\n0.944567 0.554006 0.750136 O\n0.227010 0.217545 0.970796 O\n0.466020 0.478774 0.721047 O\n0.977329 0.969311 0.222536 O\n0.715963 0.727997 0.474666 O\n0.272003 0.284037 0.525335 O\n0.030689 0.022671 0.777464 O\n0.782455 0.772990 0.029204 O\n0.521226 0.533980 0.278953 O\n0.204595 0.795405 0.500000 O\n0.445994 0.055433 0.249864 O\n0.309369 0.690631 0.000000 O\n0.540067 0.969257 0.746023 F\n0.805975 0.194025 0.500000 F\n0.722668 0.277332 0.000000 F\n0.030743 0.459933 0.253977 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 5.379991667080714,
"density_atomic": 0.10515593161341351,
"volume": 228.23248895013927,
"volume_molar": 5.726867393595347,
"formula_full": "Co8 O12 F4",
"formula_reduced": "Co2O3F",
"formula_anonymous": "AB2C3",
"energy": -155.21528779,
"energy_per_atom": -6.467303657916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.01928779,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.1863901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.563000Z",
"spacegroup": 5
}
]
}