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{
"id": "mp-1041962",
"created_at": "2022-09-04T14:41:47.418105Z",
"structure_string": "Zn2 Ni4 O8\n1.0\n-2.963734 2.979648 4.133474\n2.963734 -2.979648 4.133474\n2.963734 2.979648 -4.133474\nZn Ni O\n2 4 8\ndirect\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.881248 0.131248 0.750000 Ni\n0.118752 0.868752 0.250000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.729153 0.736151 0.993002 O\n0.247991 0.736090 0.988099 O\n0.243148 0.736151 0.506998 O\n0.247991 0.259892 0.511901 O\n0.752009 0.740108 0.488099 O\n0.752009 0.263910 0.011901 O\n0.756852 0.263849 0.493002 O\n0.270847 0.263849 0.006998 O\n",
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"spacegroup": 74
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{
"id": "mp-1041961",
"created_at": "2022-09-04T14:45:04.604661Z",
"structure_string": "Cr2 O4\n1.0\n1.431860 -2.613519 0.000000\n1.431860 2.613519 0.000000\n0.000000 0.000000 10.788489\nCr O\n2 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.664097 0.335903 0.089199 O\n0.664097 0.335903 0.410801 O\n0.335903 0.664097 0.910801 O\n0.335903 0.664097 0.589199 O\n",
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"density": 3.454738446310339,
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"volume": 80.74522283683824,
"volume_molar": 8.10431829368344,
"formula_full": "Cr2 O4",
"formula_reduced": "CrO2",
"formula_anonymous": "AB2",
"energy": -50.3304091,
"energy_per_atom": -8.388401516666667,
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"updated_at": "2021-11-28T01:36:53.345000Z",
"spacegroup": 63
},
{
"id": "mp-1041960",
"created_at": "2022-09-04T14:40:43.600650Z",
"structure_string": "Ca2 Cr4 O8\n1.0\n-3.093815 3.212410 4.323878\n3.093815 -3.212410 4.323878\n3.093815 3.212410 -4.323878\nCa Cr O\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.631535 0.881535 0.750000 Cr\n0.368465 0.118465 0.250000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.236435 0.230317 0.493882 O\n0.205881 0.235441 0.970440 O\n0.236435 0.742554 0.006118 O\n0.765001 0.235441 0.529560 O\n0.234999 0.764559 0.470440 O\n0.794119 0.764559 0.029560 O\n0.763565 0.257446 0.993882 O\n0.763565 0.769683 0.506118 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Cr",
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],
"chemical_system": "Ca-Cr-O",
"density": 4.019992431392913,
"density_atomic": 0.08144591425989127,
"volume": 171.89321437692325,
"volume_molar": 7.394036661904911,
"formula_full": "Ca2 Cr4 O8",
"formula_reduced": "CaCr2O4",
"formula_anonymous": "AB2C4",
"energy": -115.96375905,
"energy_per_atom": -8.283125646428571,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.827000Z",
"spacegroup": 74
},
{
"id": "mp-1041957",
"created_at": "2022-09-04T14:47:12.501279Z",
"structure_string": "Al1 W3 O8\n1.0\n-5.169911 0.000000 0.000000\n1.366280 5.442156 0.000000\n-0.237629 -1.982469 -5.526088\nAl W O\n1 3 8\ndirect\n0.622944 0.195057 0.747780 Al\n0.964827 0.083018 0.210191 W\n0.692643 0.594296 0.393286 W\n0.231651 0.598696 0.054390 W\n0.628513 0.870876 0.673210 O\n0.772163 0.303303 0.504007 O\n0.612112 0.793580 0.168505 O\n0.832484 0.346064 0.035152 O\n0.135196 0.852924 0.940199 O\n0.345809 0.338591 0.803919 O\n0.284269 0.396713 0.287089 O\n0.077487 0.822976 0.360770 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"W",
"O"
],
"chemical_system": "Al-O-W",
"density": 7.5454893207115346,
"density_atomic": 0.07718082135492775,
"volume": 155.4790398616798,
"volume_molar": 7.802638860639057,
"formula_full": "Al1 W3 O8",
"formula_reduced": "AlW3O8",
"formula_anonymous": "AB3C8",
"energy": -108.38606471,
"energy_per_atom": -9.032172059166667,
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"band_gap": 1.9248,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.334000Z",
"spacegroup": 1
},
{
"id": "mp-1041949",
"created_at": "2022-09-04T14:39:26.111771Z",
"structure_string": "Ca2 V4 O8\n1.0\n-3.131487 3.151552 4.434399\n3.131487 -3.151552 4.434399\n3.131487 3.151552 -4.434399\nCa V O\n2 4 8\ndirect\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.885025 0.135025 0.750000 V\n0.114975 0.864975 0.250000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.737446 0.727594 0.009852 O\n0.241093 0.725015 0.983922 O\n0.217743 0.727594 0.490148 O\n0.241093 0.257171 0.516078 O\n0.758907 0.742829 0.483922 O\n0.758907 0.274985 0.016078 O\n0.782257 0.272406 0.509852 O\n0.262554 0.272406 0.990148 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"V",
"O"
],
"chemical_system": "Ca-O-V",
"density": 3.9074117199254195,
"density_atomic": 0.07997572509697319,
"volume": 175.0531174681385,
"volume_molar": 7.529960813356751,
"formula_full": "Ca2 V4 O8",
"formula_reduced": "CaV2O4",
"formula_anonymous": "AB2C4",
"energy": -115.50757117,
"energy_per_atom": -8.250540797857143,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -103.21157117,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.834000Z",
"spacegroup": 74
},
{
"id": "mp-1041947",
"created_at": "2022-09-04T14:40:32.351546Z",
"structure_string": "Mg2 W4 O8\n1.0\n-3.118332 3.276643 4.459740\n3.118332 -3.276643 4.459740\n3.118332 3.276643 -4.459740\nMg W O\n2 4 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.100233 0.850233 0.250000 W\n0.899767 0.149767 0.750000 W\n0.500000 0.000000 0.000000 W\n0.500000 0.500000 0.500000 W\n0.744512 0.257258 0.012746 O\n0.741941 0.264993 0.476948 O\n0.744512 0.731766 0.487254 O\n0.288045 0.264993 0.023052 O\n0.711955 0.735007 0.976948 O\n0.258059 0.735007 0.523052 O\n0.255488 0.268234 0.512746 O\n0.255488 0.742742 0.987254 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"W",
"O"
],
"chemical_system": "Mg-O-W",
"density": 8.308188746283596,
"density_atomic": 0.07680810073814369,
"volume": 182.2724408683036,
"volume_molar": 7.840502111269291,
"formula_full": "Mg2 W4 O8",
"formula_reduced": "Mg(WO2)2",
"formula_anonymous": "AB2C4",
"energy": -118.61153579,
"energy_per_atom": -8.472252556428572,
"energy_above_hull": null,
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"energy_uncorrected": -95.36353579,
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"updated_at": "2021-11-28T01:35:06.570000Z",
"spacegroup": 74
},
{
"id": "mp-1041946",
"created_at": "2022-09-04T14:42:21.773608Z",
"structure_string": "Ca2 Fe4 O8\n1.0\n-3.132233 3.133145 4.431079\n3.132233 -3.133145 4.431079\n3.132233 3.133145 -4.431079\nCa Fe O\n2 4 8\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.611064 0.861064 0.750000 Fe\n0.388936 0.138936 0.250000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.281088 0.271610 0.009478 O\n0.259794 0.275116 0.515322 O\n0.762131 0.271610 0.490522 O\n0.259794 0.744472 0.984678 O\n0.740206 0.255528 0.015322 O\n0.740206 0.724884 0.484678 O\n0.237869 0.728390 0.509478 O\n0.718912 0.728390 0.990522 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O",
"density": 4.1196209600337825,
"density_atomic": 0.0804866768169729,
"volume": 173.94183178709278,
"volume_molar": 7.48215853624368,
"formula_full": "Ca2 Fe4 O8",
"formula_reduced": "Ca(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -106.12440752,
"energy_per_atom": -7.580314822857143,
"energy_above_hull": null,
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"band_gap": 1.7351,
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"updated_at": "2021-11-28T01:35:44.959000Z",
"spacegroup": 74
},
{
"id": "mp-1041945",
"created_at": "2022-09-04T14:47:22.706095Z",
"structure_string": "Ca8 Cr8 Si16 O48\n1.0\n5.460759 0.000000 0.000000\n0.000000 9.701251 0.000000\n0.000000 0.000000 19.286021\nCa Cr Si O\n8 8 16 48\ndirect\n0.617788 0.146430 0.376317 Ca\n0.382212 0.853570 0.623683 Ca\n0.617788 0.646430 0.123683 Ca\n0.117788 0.853570 0.123683 Ca\n0.882212 0.146430 0.876317 Ca\n0.382212 0.353570 0.876317 Ca\n0.117788 0.353570 0.376317 Ca\n0.882212 0.646430 0.623683 Ca\n0.373968 0.975104 0.874843 Cr\n0.626032 0.024896 0.125157 Cr\n0.873968 0.024896 0.625157 Cr\n0.126032 0.975104 0.374843 Cr\n0.373968 0.475104 0.625157 Cr\n0.626032 0.524896 0.374843 Cr\n0.873968 0.524896 0.874843 Cr\n0.126032 0.475104 0.125157 Cr\n0.564817 0.667633 0.775220 Si\n0.746547 0.834660 0.477734 Si\n0.753453 0.834660 0.977734 Si\n0.935183 0.167633 0.224780 Si\n0.064817 0.332367 0.724780 Si\n0.435183 0.832367 0.275220 Si\n0.246547 0.665340 0.477734 Si\n0.746547 0.334660 0.022266 Si\n0.753453 0.334660 0.522266 Si\n0.935183 0.667633 0.275220 Si\n0.435183 0.332367 0.224780 Si\n0.564817 0.167633 0.724780 Si\n0.253453 0.165340 0.522266 Si\n0.064817 0.832367 0.775220 Si\n0.253453 0.665340 0.977734 Si\n0.246547 0.165340 0.022266 Si\n0.932336 0.520597 0.314342 O\n0.312573 0.032715 0.068863 O\n0.067664 0.479403 0.685658 O\n0.748605 0.355113 0.937720 O\n0.248605 0.144887 0.937720 O\n0.960486 0.216320 0.042055 O\n0.954777 0.663817 0.191549 O\n0.045223 0.836183 0.691549 O\n0.748605 0.855113 0.562280 O\n0.954777 0.163817 0.308451 O\n0.432336 0.479403 0.185658 O\n0.751395 0.355113 0.437720 O\n0.687427 0.967285 0.931137 O\n0.454777 0.836183 0.191549 O\n0.567664 0.020597 0.685658 O\n0.312573 0.532715 0.431137 O\n0.432336 0.979403 0.314342 O\n0.160439 0.771391 0.304377 O\n0.339561 0.771391 0.804377 O\n0.539514 0.716320 0.957945 O\n0.751395 0.855113 0.062280 O\n0.545223 0.663817 0.691549 O\n0.812573 0.467285 0.068863 O\n0.160439 0.271391 0.195623 O\n0.251395 0.144887 0.437720 O\n0.545223 0.163817 0.808451 O\n0.687427 0.467285 0.568863 O\n0.248605 0.644887 0.562280 O\n0.187427 0.532715 0.931137 O\n0.660439 0.728609 0.304377 O\n0.067664 0.979403 0.814342 O\n0.839561 0.728609 0.804377 O\n0.839561 0.228609 0.695623 O\n0.812573 0.967285 0.431137 O\n0.251395 0.644887 0.062280 O\n0.187427 0.032715 0.568863 O\n0.339561 0.271391 0.695623 O\n0.039514 0.783680 0.957945 O\n0.460486 0.783680 0.457945 O\n0.660439 0.228609 0.195623 O\n0.460486 0.283680 0.042055 O\n0.539514 0.216320 0.542055 O\n0.039514 0.283680 0.542055 O\n0.454777 0.336183 0.308451 O\n0.567664 0.520597 0.814342 O\n0.960486 0.716320 0.457945 O\n0.045223 0.336183 0.808451 O\n0.932336 0.020597 0.185658 O\n",
"nsites": 80,
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"elements": [
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"Cr",
"Si",
"O"
],
"chemical_system": "Ca-Cr-O-Si",
"density": 3.175668463422282,
"density_atomic": 0.07830087229414678,
"volume": 1021.6999843816585,
"volume_molar": 7.691026400545186,
"formula_full": "Ca8 Cr8 Si16 O48",
"formula_reduced": "CaCr(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -661.45691215,
"energy_per_atom": -8.268211401875,
"energy_above_hull": null,
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"energy_uncorrected": -612.48891215,
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"updated_at": "2021-11-28T01:38:04.863000Z",
"spacegroup": 61
},
{
"id": "mp-1041934",
"created_at": "2022-09-04T14:42:29.305424Z",
"structure_string": "Zn2 Mo4 O8\n1.0\n-3.014042 3.079316 4.813564\n3.014042 -3.079316 4.813564\n3.014042 3.079316 -4.813564\nZn Mo O\n2 4 8\ndirect\n0.000000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.620698 0.870698 0.750000 Mo\n0.379302 0.129302 0.250000 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.775338 0.275982 0.499356 O\n0.224710 0.726405 0.001694 O\n0.276627 0.275982 0.000644 O\n0.224710 0.223016 0.498306 O\n0.775290 0.776984 0.501694 O\n0.775290 0.273595 0.998306 O\n0.723373 0.724018 0.999356 O\n0.224662 0.724018 0.500644 O\n",
"nsites": 14,
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"elements": [
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"Mo",
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"chemical_system": "Mo-O-Zn",
"density": 5.970922106187237,
"density_atomic": 0.07834255578046828,
"volume": 178.70236502407244,
"volume_molar": 7.686934259427607,
"formula_full": "Zn2 Mo4 O8",
"formula_reduced": "Zn(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -107.56099799,
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"updated_at": "2021-11-28T01:35:52.356000Z",
"spacegroup": 74
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{
"id": "mp-1041932",
"created_at": "2022-09-04T14:47:14.344924Z",
"structure_string": "Mg2 Co4 O8\n1.0\n-2.947976 2.947976 4.353004\n2.947976 -2.947976 4.353004\n2.947976 2.947976 -4.353004\nMg Co O\n2 4 8\ndirect\n0.250000 0.750000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.875000 0.625000 0.750000 Co\n0.875000 0.125000 0.250000 Co\n0.375000 0.125000 0.250000 Co\n0.875000 0.125000 0.750000 Co\n0.622395 0.368429 0.716764 O\n0.094369 0.377605 0.746035 O\n0.631571 0.348334 0.253966 O\n0.098334 0.344369 0.216764 O\n0.118429 0.901666 0.246035 O\n0.655631 0.872395 0.753965 O\n0.651666 0.905631 0.283236 O\n0.127605 0.881571 0.783236 O\n",
"nsites": 14,
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"elements": [
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"density": 4.524863597368593,
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"volume": 151.3202132393813,
"volume_molar": 6.509083028291212,
"formula_full": "Mg2 Co4 O8",
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"formula_anonymous": "AB2C4",
"energy": -95.58603966,
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"updated_at": "2021-11-28T01:38:00.155000Z",
"spacegroup": 88
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{
"id": "mp-1041928",
"created_at": "2022-09-04T14:46:54.717640Z",
"structure_string": "Mg4 Mn8 O16\n1.0\n3.009857 0.000000 0.000000\n0.000000 9.619854 0.000000\n0.000000 0.000000 9.917617\nMg Mn O\n4 8 16\ndirect\n0.326876 0.750000 0.353268 Mg\n0.326876 0.250000 0.146732 Mg\n0.673124 0.750000 0.853268 Mg\n0.673124 0.250000 0.646732 Mg\n0.797332 0.570846 0.115378 Mn\n0.797332 0.070846 0.384622 Mn\n0.202668 0.070846 0.884622 Mn\n0.797332 0.429154 0.384622 Mn\n0.202668 0.429154 0.884622 Mn\n0.797332 0.929154 0.115378 Mn\n0.202668 0.929154 0.615378 Mn\n0.202668 0.570846 0.615378 Mn\n0.202897 0.885067 0.967099 O\n0.797103 0.114933 0.032901 O\n0.375654 0.000000 0.250000 O\n0.797103 0.885067 0.467099 O\n0.797103 0.614933 0.467099 O\n0.822360 0.250000 0.293460 O\n0.202897 0.114933 0.532901 O\n0.177640 0.250000 0.793460 O\n0.375654 0.500000 0.250000 O\n0.624346 0.000000 0.750000 O\n0.202897 0.614933 0.967099 O\n0.177640 0.750000 0.706540 O\n0.822360 0.750000 0.206540 O\n0.624346 0.500000 0.750000 O\n0.202897 0.385067 0.532901 O\n0.797103 0.385067 0.032901 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.58399743705537,
"density_atomic": 0.09750712588359817,
"volume": 287.15849991749093,
"volume_molar": 6.176103239048496,
"formula_full": "Mg4 Mn8 O16",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -222.4355449,
"energy_per_atom": -7.944126603571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.0995449,
"band_gap": 0.9448,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0002177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.966000Z",
"spacegroup": 57
},
{
"id": "mp-1041927",
"created_at": "2022-09-04T14:48:30.765107Z",
"structure_string": "Ca2 Co4 O8\n1.0\n-3.073271 3.113610 4.375052\n3.073271 -3.113610 4.375052\n3.073271 3.113610 -4.375052\nCa Co O\n2 4 8\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.135876 0.885876 0.250000 Co\n0.864124 0.114124 0.750000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.726278 0.210358 0.984080 O\n0.728049 0.239278 0.488771 O\n0.726278 0.742199 0.515920 O\n0.250507 0.239278 0.011229 O\n0.749493 0.760722 0.988771 O\n0.271951 0.760722 0.511229 O\n0.273722 0.257801 0.484080 O\n0.273722 0.789642 0.015920 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Co",
"O"
],
"chemical_system": "Ca-Co-O",
"density": 4.401597100958633,
"density_atomic": 0.08360259419120628,
"volume": 167.4589184156272,
"volume_molar": 7.203294130116166,
"formula_full": "Ca2 Co4 O8",
"formula_reduced": "Ca(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -95.48494765,
"energy_per_atom": -6.820353403571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.43694765,
"band_gap": 0.0983,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:51.057000Z",
"spacegroup": 74
}
]
}