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=10383",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=10381",
"results": [
{
"id": "mp-1048331",
"created_at": "2022-09-04T14:45:09.159774Z",
"structure_string": "Mo4 P8 O28\n1.0\n8.936790 0.000000 0.000000\n0.000000 7.035455 0.000000\n0.000000 3.184819 9.185109\nMo P O\n4 8 28\ndirect\n0.076884 0.701161 0.197206 Mo\n0.423116 0.701161 0.697206 Mo\n0.576884 0.298839 0.302794 Mo\n0.923116 0.298839 0.802794 Mo\n0.712586 0.526022 0.532419 P\n0.245849 0.096354 0.248417 P\n0.745849 0.903646 0.251583 P\n0.254151 0.096354 0.748417 P\n0.787414 0.526022 0.032419 P\n0.754151 0.903646 0.751583 P\n0.212586 0.473978 0.967581 P\n0.287414 0.473978 0.467581 P\n0.131196 0.518181 0.391284 O\n0.223721 0.261202 0.084102 O\n0.261447 0.896314 0.716082 O\n0.082164 0.119552 0.781642 O\n0.868804 0.481819 0.608716 O\n0.776279 0.738798 0.915898 O\n0.192061 0.635109 0.044017 O\n0.910319 0.523233 0.140297 O\n0.582164 0.880448 0.718358 O\n0.692061 0.364891 0.455983 O\n0.368804 0.518181 0.891284 O\n0.859701 0.865914 0.647359 O\n0.631196 0.481819 0.108716 O\n0.738553 0.103686 0.283918 O\n0.410319 0.476767 0.359703 O\n0.807939 0.364891 0.955983 O\n0.917836 0.880448 0.218358 O\n0.238553 0.896314 0.216082 O\n0.140299 0.134086 0.352641 O\n0.589681 0.523233 0.640297 O\n0.276279 0.261202 0.584102 O\n0.307939 0.635109 0.544017 O\n0.089681 0.476767 0.859703 O\n0.417836 0.119552 0.281642 O\n0.723721 0.738798 0.415898 O\n0.640299 0.865914 0.147359 O\n0.761447 0.103686 0.783918 O\n0.359701 0.134086 0.852641 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 3.1040383795426205,
"density_atomic": 0.0692631014597547,
"volume": 577.5080693324422,
"volume_molar": 8.694587208889516,
"formula_full": "Mo4 P8 O28",
"formula_reduced": "MoP2O7",
"formula_anonymous": "AB2C7",
"energy": -318.33712756,
"energy_per_atom": -7.958428189,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.29312756,
"band_gap": 1.7563,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.320000Z",
"spacegroup": 14
},
{
"id": "mp-728450",
"created_at": "2022-09-04T14:45:10.193431Z",
"structure_string": "Nd4 W4 O20\n1.0\n13.190204 0.000000 0.000000\n0.000000 5.375824 0.000000\n0.000000 3.178919 6.514256\nNd W O\n4 4 20\ndirect\n0.943594 0.630618 0.716356 Nd\n0.443594 0.369382 0.783644 Nd\n0.056406 0.369382 0.283644 Nd\n0.556406 0.630618 0.216356 Nd\n0.640802 0.876533 0.654197 W\n0.140802 0.123467 0.845803 W\n0.359198 0.123467 0.345803 W\n0.859198 0.876533 0.154197 W\n0.773957 0.796389 0.693047 O\n0.273957 0.203611 0.806953 O\n0.226043 0.203611 0.306953 O\n0.726043 0.796389 0.193047 O\n0.359340 0.779850 0.559859 O\n0.859340 0.220150 0.940141 O\n0.640660 0.220150 0.440141 O\n0.140660 0.779850 0.059859 O\n0.567444 0.994820 0.835986 O\n0.067444 0.005180 0.664014 O\n0.432556 0.005180 0.164014 O\n0.932556 0.994820 0.335986 O\n0.572362 0.687857 0.530936 O\n0.072362 0.312143 0.969064 O\n0.427638 0.312143 0.469064 O\n0.927638 0.687857 0.030936 O\n0.593525 0.545752 0.919813 O\n0.093525 0.454248 0.580187 O\n0.406475 0.454248 0.080187 O\n0.906475 0.545752 0.419813 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Nd",
"W",
"O"
],
"chemical_system": "Nd-O-W",
"density": 5.868025050580697,
"density_atomic": 0.060617309381297765,
"volume": 461.9142664989157,
"volume_molar": 9.93468832824508,
"formula_full": "Nd4 W4 O20",
"formula_reduced": "NdWO5",
"formula_anonymous": "ABC5",
"energy": -242.34477262,
"energy_per_atom": -8.655170450714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.85277262,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9995856,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.142000Z",
"spacegroup": 14
},
{
"id": "mp-756546",
"created_at": "2022-09-04T14:45:04.578358Z",
"structure_string": "Sc4 V4 O12\n1.0\n5.402772 -0.000003 -0.000001\n-0.000005 7.817130 0.000038\n-0.000001 0.000025 5.109025\nSc V O\n4 4 12\ndirect\n0.061310 0.249998 0.981091 Sc\n0.438692 0.749999 0.481092 Sc\n0.561308 0.249998 0.518912 Sc\n0.938693 0.750000 0.018912 Sc\n0.999999 0.000001 0.500002 V\n0.999996 0.500001 0.499995 V\n0.500003 0.999999 0.000001 V\n0.500002 0.499998 0.000000 V\n0.074481 0.750002 0.645222 O\n0.192261 0.575423 0.183872 O\n0.192263 0.924578 0.183871 O\n0.307741 0.075422 0.683875 O\n0.307734 0.424577 0.683867 O\n0.425519 0.250004 0.145222 O\n0.574482 0.749998 0.854778 O\n0.692261 0.575422 0.316131 O\n0.692260 0.924579 0.316127 O\n0.807738 0.075424 0.816126 O\n0.807739 0.424579 0.816127 O\n0.925518 0.249998 0.354776 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sc",
"V",
"O"
],
"chemical_system": "O-Sc-V",
"density": 4.429499293477538,
"density_atomic": 0.09268895652933677,
"volume": 215.7754359190552,
"volume_molar": 6.4971502382745525,
"formula_full": "Sc4 V4 O12",
"formula_reduced": "ScVO3",
"formula_anonymous": "ABC3",
"energy": -185.08599631000004,
"energy_per_atom": -9.254299815500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.04199631,
"band_gap": 1.1786000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999447,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.546000Z",
"spacegroup": 62
},
{
"id": "mp-1105566",
"created_at": "2022-09-04T14:45:04.913591Z",
"structure_string": "K2 La2 Mn2 W2 O12\n1.0\n5.727395 0.000000 -0.047649\n0.000000 5.762253 0.000000\n0.003748 0.000000 8.263775\nK La Mn W O\n2 2 2 2 12\ndirect\n0.243106 0.757695 0.000738 K\n0.756894 0.257695 0.999262 K\n0.249290 0.807666 0.499934 La\n0.750710 0.307666 0.500066 La\n0.746239 0.775169 0.244066 Mn\n0.253761 0.275169 0.755934 Mn\n0.757545 0.769268 0.750344 W\n0.242455 0.269268 0.249656 W\n0.542318 0.027519 0.693224 O\n0.457682 0.527519 0.306776 O\n0.510781 0.059061 0.307471 O\n0.489219 0.559061 0.692529 O\n0.978750 0.472008 0.246034 O\n0.021250 0.972008 0.753966 O\n0.950043 0.493900 0.756917 O\n0.049957 0.993900 0.243083 O\n0.825746 0.746826 0.505480 O\n0.174254 0.246826 0.494520 O\n0.707370 0.774277 0.974629 O\n0.292630 0.274277 0.025371 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"K",
"La",
"Mn",
"W",
"O"
],
"chemical_system": "K-La-Mn-O-W",
"density": 6.244232680192061,
"density_atomic": 0.07333316246928251,
"volume": 272.7279081735704,
"volume_molar": 8.212029261007979,
"formula_full": "K2 La2 Mn2 W2 O12",
"formula_reduced": "KLaMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -169.47981394,
"energy_per_atom": -8.473990697000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.02381394,
"band_gap": 2.4917,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9995313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.252000Z",
"spacegroup": 4
},
{
"id": "mp-753099",
"created_at": "2022-09-04T14:45:04.930345Z",
"structure_string": "Li3 Co2 Si2 O8\n1.0\n5.056347 0.000000 0.000000\n0.057723 5.339492 0.000000\n0.049734 0.030639 6.430105\nLi Co Si O\n3 2 2 8\ndirect\n0.496531 0.170213 0.994315 Li\n0.994722 0.818351 0.500424 Li\n0.006190 0.346332 0.241333 Li\n0.992610 0.824136 0.984430 Co\n0.499298 0.171309 0.497374 Co\n0.998299 0.322485 0.745744 Si\n0.489111 0.684915 0.247393 Si\n0.105140 0.185352 0.960272 O\n0.676471 0.266020 0.732998 O\n0.056292 0.618594 0.741739 O\n0.125559 0.188786 0.529253 O\n0.592203 0.839906 0.454799 O\n0.593607 0.386431 0.269111 O\n0.163615 0.686484 0.242648 O\n0.612291 0.824577 0.045314 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.0881794762865535,
"density_atomic": 0.08640450443231101,
"volume": 173.60206043136267,
"volume_molar": 6.969706960957949,
"formula_full": "Li3 Co2 Si2 O8",
"formula_reduced": "Li3Co2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -106.52493431,
"energy_per_atom": -7.101662287333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.75293431,
"band_gap": 0.3763000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9988608,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.943000Z",
"spacegroup": 1
},
{
"id": "mp-777498",
"created_at": "2022-09-04T14:45:11.104550Z",
"structure_string": "Ti3 Cr1 Ni2 P6 O24\n1.0\n7.333660 -4.305472 0.000000\n7.333660 4.305472 0.000000\n4.805988 0.000000 7.015849\nTi Cr Ni P O\n3 1 2 6 24\ndirect\n0.143122 0.143122 0.143122 Ti\n0.355542 0.355542 0.355542 Ti\n0.644077 0.644077 0.644077 Ti\n0.859005 0.859005 0.859005 Cr\n0.000088 0.000088 0.000088 Ni\n0.498879 0.498879 0.498879 Ni\n0.545296 0.248958 0.954280 P\n0.954280 0.545296 0.248958 P\n0.248958 0.954280 0.545296 P\n0.750686 0.044328 0.458414 P\n0.044328 0.458414 0.750686 P\n0.458414 0.750686 0.044328 P\n0.317274 0.113897 0.499617 O\n0.499617 0.317274 0.113897 O\n0.910736 0.055348 0.259256 O\n0.113897 0.499617 0.317274 O\n0.813705 0.007313 0.614676 O\n0.588097 0.241774 0.439680 O\n0.055348 0.259256 0.910736 O\n0.241774 0.439680 0.588097 O\n0.384601 0.183387 0.998179 O\n0.439680 0.588097 0.241774 O\n0.742188 0.089597 0.943668 O\n0.998179 0.384601 0.183387 O\n0.007313 0.614676 0.813705 O\n0.259256 0.910736 0.055348 O\n0.556352 0.411890 0.757842 O\n0.614676 0.813705 0.007313 O\n0.757842 0.556352 0.411890 O\n0.943668 0.742188 0.089597 O\n0.411890 0.757842 0.556352 O\n0.183387 0.998179 0.384601 O\n0.882880 0.501766 0.683601 O\n0.089597 0.943668 0.742188 O\n0.501766 0.683601 0.882880 O\n0.683601 0.882880 0.501766 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"Cr",
"Ni",
"P",
"O"
],
"chemical_system": "Cr-Ni-O-P-Ti",
"density": 3.3087624701400173,
"density_atomic": 0.08125511908100407,
"volume": 443.0490091844088,
"volume_molar": 7.411398602464007,
"formula_full": "Ti3 Cr1 Ni2 P6 O24",
"formula_reduced": "Ti3CrNi2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -294.57851117,
"energy_per_atom": -8.182736421388888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.00951117,
"band_gap": 0.0494999999999992,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.625000Z",
"spacegroup": 146
},
{
"id": "mp-1236154",
"created_at": "2022-09-04T14:45:04.496366Z",
"structure_string": "Li1 V4 O10\n1.0\n5.824953 0.142419 1.388414\n1.319105 6.417244 1.498398\n0.334531 0.191917 7.603670\nLi V O\n1 4 10\ndirect\n0.705067 0.957204 0.882038 Li\n0.144794 0.712237 0.570927 V\n0.845445 0.287790 0.427327 V\n0.691877 0.843903 0.368370 V\n0.314002 0.144922 0.619272 V\n0.998008 0.817153 0.380418 O\n0.974119 0.181582 0.622167 O\n0.372130 0.870241 0.530715 O\n0.627523 0.128666 0.439137 O\n0.947832 0.737688 0.768115 O\n0.055718 0.271771 0.242340 O\n0.676310 0.914496 0.149868 O\n0.386985 0.067679 0.823197 O\n0.266994 0.452117 0.565842 O\n0.711946 0.562552 0.425081 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 2.2097659142542168,
"density_atomic": 0.05384739205001245,
"volume": 278.56502290896987,
"volume_molar": 11.183718525136275,
"formula_full": "Li1 V4 O10",
"formula_reduced": "LiV4O10",
"formula_anonymous": "AB4C10",
"energy": -122.78645965,
"energy_per_atom": -8.185763976666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.11645965,
"band_gap": 1.2247,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.482000Z",
"spacegroup": 1
},
{
"id": "mp-27738",
"created_at": "2022-09-04T14:45:09.186241Z",
"structure_string": "P8 W12 O52\n1.0\n5.413117 0.000000 0.000000\n0.000000 12.322939 0.000000\n0.000000 0.000000 16.002596\nP W O\n8 12 52\ndirect\n0.250000 0.698487 0.060774 P\n0.750000 0.301513 0.939226 P\n0.250000 0.198487 0.439226 P\n0.750000 0.801513 0.560774 P\n0.750000 0.513241 0.842785 P\n0.250000 0.486759 0.157215 P\n0.750000 0.013241 0.657215 P\n0.250000 0.986759 0.342785 P\n0.250000 0.632452 0.604838 W\n0.750000 0.867548 0.104838 W\n0.250000 0.132452 0.895162 W\n0.750000 0.367548 0.395162 W\n0.250000 0.588573 0.366188 W\n0.750000 0.411427 0.633812 W\n0.250000 0.088573 0.133812 W\n0.750000 0.911427 0.866188 W\n0.750000 0.804295 0.339587 W\n0.250000 0.195705 0.660413 W\n0.750000 0.304295 0.160413 W\n0.250000 0.695705 0.839587 W\n0.750000 0.951374 0.739420 O\n0.250000 0.048626 0.260580 O\n0.750000 0.451374 0.760580 O\n0.250000 0.548626 0.239420 O\n0.250000 0.669899 0.726580 O\n0.750000 0.330101 0.273420 O\n0.250000 0.169899 0.773420 O\n0.750000 0.830101 0.226580 O\n0.501338 0.310692 0.660072 O\n0.001338 0.689308 0.339928 O\n0.998662 0.810692 0.839928 O\n0.498662 0.189308 0.160072 O\n0.498662 0.689308 0.339928 O\n0.998662 0.310692 0.660072 O\n0.001338 0.189308 0.160072 O\n0.501338 0.810692 0.839928 O\n0.514927 0.077630 0.643056 O\n0.485073 0.922370 0.356944 O\n0.985073 0.577630 0.856944 O\n0.485073 0.422370 0.143056 O\n0.750000 0.877871 0.980184 O\n0.250000 0.122129 0.019816 O\n0.750000 0.377871 0.519816 O\n0.250000 0.622129 0.480184 O\n0.250000 0.705815 0.965941 O\n0.750000 0.294185 0.034059 O\n0.250000 0.205815 0.534059 O\n0.750000 0.794185 0.465941 O\n0.250000 0.572383 0.080981 O\n0.750000 0.427617 0.919019 O\n0.250000 0.072383 0.419019 O\n0.750000 0.927617 0.580981 O\n0.486545 0.746077 0.097585 O\n0.986545 0.253923 0.902415 O\n0.013455 0.246077 0.402415 O\n0.513455 0.753923 0.597585 O\n0.513455 0.253923 0.902415 O\n0.013455 0.746077 0.097585 O\n0.986545 0.753923 0.597585 O\n0.486545 0.246077 0.402415 O\n0.498771 0.974026 0.118047 O\n0.998771 0.025974 0.881953 O\n0.001229 0.474026 0.381953 O\n0.501229 0.525974 0.618047 O\n0.501229 0.025974 0.881953 O\n0.001229 0.974026 0.118047 O\n0.998771 0.525974 0.618047 O\n0.498771 0.474026 0.381953 O\n0.514927 0.577630 0.856944 O\n0.014927 0.422370 0.143056 O\n0.985073 0.077630 0.643056 O\n0.014927 0.922370 0.356944 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"P",
"W",
"O"
],
"chemical_system": "O-P-W",
"density": 5.111439322855625,
"density_atomic": 0.06744974970718315,
"volume": 1067.461336959302,
"volume_molar": 8.92833670420376,
"formula_full": "P8 W12 O52",
"formula_reduced": "P2W3O13",
"formula_anonymous": "A2B3C13",
"energy": -626.7344550400001,
"energy_per_atom": -8.70464520888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -537.75445504,
"band_gap": 0.1452000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0126849,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.541000Z",
"spacegroup": 62
},
{
"id": "mp-1220169",
"created_at": "2022-09-04T14:45:05.314058Z",
"structure_string": "Pr1 Er3 Mn8\n1.0\n-2.688138 -4.569141 0.027459\n-2.688138 4.569141 -0.027459\n0.000000 0.050416 -8.578074\nPr Er Mn\n1 3 8\ndirect\n0.665689 0.334311 0.562394 Pr\n0.333001 0.666999 0.435044 Er\n0.333652 0.666348 0.061938 Er\n0.666892 0.333108 0.940936 Er\n0.000899 0.999101 0.497319 Mn\n0.000205 0.999795 0.001550 Mn\n0.165056 0.324255 0.757571 Mn\n0.177439 0.822561 0.754073 Mn\n0.675745 0.834944 0.757571 Mn\n0.834585 0.676391 0.243158 Mn\n0.823227 0.176773 0.245287 Mn\n0.323609 0.165415 0.243158 Mn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pr",
"Er",
"Mn"
],
"chemical_system": "Er-Mn-Pr",
"density": 8.528283954091295,
"density_atomic": 0.05694960043684298,
"volume": 210.7126284987369,
"volume_molar": 10.574509239408176,
"formula_full": "Pr1 Er3 Mn8",
"formula_reduced": "PrEr3Mn8",
"formula_anonymous": "AB3C8",
"energy": -89.91576875,
"energy_per_atom": -7.492980729166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.91576875,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.2783865,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.933000Z",
"spacegroup": 8
},
{
"id": "mp-1046147",
"created_at": "2022-09-04T14:45:10.617431Z",
"structure_string": "Zn4 Cr4 O8\n1.0\n3.070132 0.000000 0.000000\n-0.524876 -8.017908 0.000000\n-0.583381 0.034047 -8.563316\nZn Cr O\n4 4 8\ndirect\n0.843417 0.082650 0.735764 Zn\n0.156583 0.917350 0.264236 Zn\n0.249247 0.748406 0.896945 Zn\n0.750753 0.251594 0.103055 Zn\n0.493033 0.248929 0.427394 Cr\n0.232551 0.423439 0.800124 Cr\n0.767449 0.576561 0.199876 Cr\n0.506967 0.751071 0.572606 Cr\n0.980538 0.748429 0.420013 O\n0.247240 0.392996 0.229066 O\n0.752760 0.607004 0.770934 O\n0.019462 0.251571 0.579987 O\n0.682168 0.076495 0.254620 O\n0.723330 0.271351 0.882771 O\n0.317832 0.923505 0.745380 O\n0.276670 0.728649 0.117229 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Cr",
"O"
],
"chemical_system": "Cr-O-Zn",
"density": 4.707723372444474,
"density_atomic": 0.07590316669859323,
"volume": 210.79489428333088,
"volume_molar": 7.9339782803971115,
"formula_full": "Zn4 Cr4 O8",
"formula_reduced": "ZnCrO2",
"formula_anonymous": "ABC2",
"energy": -110.04650568,
"energy_per_atom": -6.877906605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.55450568,
"band_gap": 0.0953999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0000075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.970000Z",
"spacegroup": 2
},
{
"id": "mp-755212",
"created_at": "2022-09-04T14:45:05.330152Z",
"structure_string": "Li3 Co2 Ni2 O8\n1.0\n5.763359 0.039391 -0.024285\n-0.066897 5.764968 0.026133\n2.809747 2.897489 4.043065\nLi Co Ni O\n3 2 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.234202 0.770577 0.021214 O\n0.225920 0.217108 0.024157 O\n0.240753 0.768121 0.477843 O\n0.209975 0.234048 0.529462 O\n0.790025 0.765952 0.470538 O\n0.759247 0.231879 0.522157 O\n0.774080 0.782892 0.975843 O\n0.765798 0.229423 0.978786 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.748515605048662,
"density_atomic": 0.1116832578360309,
"volume": 134.3084029839318,
"volume_molar": 5.39216072013361,
"formula_full": "Li3 Co2 Ni2 O8",
"formula_reduced": "Li3Co2(NiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -92.67457319,
"energy_per_atom": -6.178304879333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.82057319,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.988000Z",
"spacegroup": 12
},
{
"id": "mp-758229",
"created_at": "2022-09-04T14:45:09.190516Z",
"structure_string": "Ti2 Cu6 O8\n1.0\n11.551857 0.000000 0.000000\n0.000000 3.089723 0.000000\n0.000000 2.681600 5.256271\nTi Cu O\n2 6 8\ndirect\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Cu\n0.248813 0.692996 0.826869 Cu\n0.751187 0.307004 0.173131 Cu\n0.500000 0.000000 0.000000 Cu\n0.251187 0.692996 0.326869 Cu\n0.748813 0.307004 0.673131 Cu\n0.405729 0.755367 0.802519 O\n0.089215 0.644944 0.841824 O\n0.910785 0.355056 0.158176 O\n0.594271 0.244633 0.197481 O\n0.410785 0.644944 0.341824 O\n0.094271 0.755367 0.302519 O\n0.589215 0.355056 0.658176 O\n0.905729 0.244633 0.697481 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ti",
"Cu",
"O"
],
"chemical_system": "Cu-O-Ti",
"density": 5.3549954567397595,
"density_atomic": 0.08528465255053473,
"volume": 187.6070256664214,
"volume_molar": 7.061224475800766,
"formula_full": "Ti2 Cu6 O8",
"formula_reduced": "TiCu3O4",
"formula_anonymous": "AB3C4",
"energy": -107.48449048,
"energy_per_atom": -6.717780655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.98849048,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0008821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.886000Z",
"spacegroup": 14
}
]
}