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{
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"results": [
{
"id": "mp-1047543",
"created_at": "2022-09-04T14:45:26.384280Z",
"structure_string": "Mg4 Bi8 O16\n1.0\n3.393294 0.000000 0.000000\n0.000000 11.163353 0.000000\n0.000000 0.000000 11.311828\nMg Bi O\n4 8 16\ndirect\n0.022670 0.857194 0.250000 Mg\n0.022670 0.642806 0.750000 Mg\n0.977330 0.357194 0.250000 Mg\n0.977330 0.142806 0.750000 Mg\n0.688851 0.618102 0.420523 Bi\n0.688851 0.881898 0.920523 Bi\n0.311149 0.381898 0.920523 Bi\n0.688851 0.881898 0.579477 Bi\n0.311149 0.381898 0.579477 Bi\n0.688851 0.618102 0.079477 Bi\n0.311149 0.118102 0.079477 Bi\n0.311149 0.118102 0.420523 Bi\n0.169392 0.473445 0.119351 O\n0.830608 0.526555 0.880649 O\n0.165188 0.750000 0.000000 O\n0.830608 0.973445 0.119351 O\n0.830608 0.973445 0.380649 O\n0.565882 0.757945 0.750000 O\n0.169392 0.026555 0.880649 O\n0.434118 0.257945 0.750000 O\n0.165188 0.750000 0.500000 O\n0.834812 0.250000 0.000000 O\n0.169392 0.473445 0.380649 O\n0.434118 0.242055 0.250000 O\n0.565882 0.742055 0.250000 O\n0.834812 0.250000 0.500000 O\n0.169392 0.026555 0.619351 O\n0.830608 0.526555 0.619351 O\n",
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],
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"density": 7.8475967785209395,
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"volume": 428.4981389414282,
"volume_molar": 9.215986100368994,
"formula_full": "Mg4 Bi8 O16",
"formula_reduced": "Mg(BiO2)2",
"formula_anonymous": "AB2C4",
"energy": -167.46762719,
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"spacegroup": 57
},
{
"id": "mp-1217321",
"created_at": "2022-09-04T14:45:26.385317Z",
"structure_string": "Th2 Fe1 Si3\n1.0\n-2.032202 2.068119 7.065479\n2.032202 -2.068119 7.065479\n2.032202 2.068119 -7.065479\nTh Fe Si\n2 1 3\ndirect\n0.747757 0.247757 0.500000 Th\n0.004331 0.004331 0.000000 Th\n0.165443 0.665443 0.500000 Fe\n0.588198 0.588198 0.000000 Si\n0.326359 0.826359 0.500000 Si\n0.417912 0.417912 0.000000 Si\n",
"nsites": 6,
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"elements": [
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"Fe",
"Si"
],
"chemical_system": "Fe-Si-Th",
"density": 8.446362788028013,
"density_atomic": 0.050513475461512795,
"volume": 118.78018578570222,
"volume_molar": 11.921849971674167,
"formula_full": "Th2 Fe1 Si3",
"formula_reduced": "Th2FeSi3",
"formula_anonymous": "AB2C3",
"energy": -43.40089463,
"energy_per_atom": -7.233482438333334,
"energy_above_hull": null,
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"energy_uncorrected": -43.61389463,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.575000Z",
"spacegroup": 44
},
{
"id": "mp-1078005",
"created_at": "2022-09-04T14:45:26.407691Z",
"structure_string": "K1 Cu4 Sb2\n1.0\n9.120099 -2.156450 0.000000\n9.120099 2.156450 0.000000\n8.610206 0.000000 3.700114\nK Cu Sb\n1 4 2\ndirect\n0.000000 0.000000 0.000000 K\n0.857216 0.857216 0.857216 Cu\n0.142784 0.142784 0.142784 Cu\n0.548330 0.548330 0.548330 Cu\n0.451670 0.451670 0.451670 Cu\n0.757318 0.757318 0.757318 Sb\n0.242682 0.242682 0.242682 Sb\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"Cu",
"Sb"
],
"chemical_system": "Cu-K-Sb",
"density": 6.124623823110998,
"density_atomic": 0.04809655760472507,
"volume": 145.54056149981741,
"volume_molar": 12.520939252019101,
"formula_full": "K1 Cu4 Sb2",
"formula_reduced": "K(Cu2Sb)2",
"formula_anonymous": "AB2C4",
"energy": -27.10120189,
"energy_per_atom": -3.8716002699999996,
"energy_above_hull": null,
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"energy_uncorrected": -26.71720189,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.983000Z",
"spacegroup": 166
},
{
"id": "mp-567144",
"created_at": "2022-09-04T14:45:26.407873Z",
"structure_string": "Sb4\n1.0\n-4.107000 4.107000 2.028685\n4.107000 -4.107000 2.028685\n4.107000 4.107000 -2.028685\nSb\n4\ndirect\n0.650122 0.849878 0.500000 Sb\n0.150122 0.650122 0.800243 Sb\n0.349878 0.150122 0.500000 Sb\n0.849878 0.349878 0.199757 Sb\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Sb",
"density": 5.908669698900873,
"density_atomic": 0.02922375217101227,
"volume": 136.87496309826,
"volume_molar": 20.607007357438185,
"formula_full": "Sb4",
"formula_reduced": "Sb",
"formula_anonymous": "A",
"energy": -15.3789281,
"energy_per_atom": -3.844732025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -15.3789281,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0058366,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.219000Z",
"spacegroup": 140
},
{
"id": "mp-1225996",
"created_at": "2022-09-04T14:45:26.412999Z",
"structure_string": "Eu2 Gd2 Ti4 O14\n1.0\n-3.620276 3.652710 5.153139\n3.620276 -3.652710 5.153139\n3.620276 3.652710 -5.153139\nEu Gd Ti O\n2 2 4 14\ndirect\n0.000000 0.000000 0.500000 Eu\n0.000000 0.500000 0.000000 Eu\n0.000000 0.000000 0.000000 Gd\n0.500000 0.000000 0.500000 Gd\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.126984 0.876984 0.250000 O\n0.873016 0.123016 0.750000 O\n0.423363 0.173363 0.250000 O\n0.825445 0.575445 0.250000 O\n0.425566 0.577770 0.251870 O\n0.825900 0.173696 0.248130 O\n0.425566 0.173696 0.847795 O\n0.825900 0.577770 0.652205 O\n0.576637 0.826637 0.750000 O\n0.174555 0.424555 0.750000 O\n0.574434 0.422230 0.748130 O\n0.174100 0.826304 0.751870 O\n0.574434 0.826304 0.152205 O\n0.174100 0.422230 0.347795 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Eu",
"Gd",
"Ti",
"O"
],
"chemical_system": "Eu-Gd-O-Ti",
"density": 6.298450212403368,
"density_atomic": 0.0807112284512516,
"volume": 272.576696231153,
"volume_molar": 7.461341966362567,
"formula_full": "Eu2 Gd2 Ti4 O14",
"formula_reduced": "EuGdTi2O7",
"formula_anonymous": "ABC2D7",
"energy": -228.04375505,
"energy_per_atom": -10.365625229545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.42575505,
"band_gap": 0.0037000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.368000Z",
"spacegroup": 74
},
{
"id": "mp-1223095",
"created_at": "2022-09-04T14:45:26.421497Z",
"structure_string": "La2 Ti3 Bi2 O12\n1.0\n0.000000 2.725377 16.679492\n2.721663 0.000000 16.679492\n2.721663 2.725377 0.000000\nLa Ti Bi O\n2 3 2 12\ndirect\n0.562338 0.570106 0.437662 La\n0.429894 0.437662 0.570106 La\n0.005151 0.994849 0.994849 Ti\n0.870836 0.871665 0.129164 Ti\n0.128335 0.129164 0.871665 Ti\n0.711552 0.711705 0.288448 Bi\n0.288295 0.288448 0.711705 Bi\n0.884502 0.883306 0.616013 O\n0.383987 0.383821 0.115498 O\n0.116694 0.115498 0.383821 O\n0.616179 0.616013 0.883306 O\n0.943465 0.938935 0.056535 O\n0.061065 0.056535 0.938935 O\n0.749939 0.750061 0.750061 O\n0.249939 0.250061 0.250061 O\n0.817372 0.817614 0.182628 O\n0.182386 0.182628 0.817614 O\n0.044354 0.955646 0.483281 O\n0.516719 0.483281 0.955646 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"La",
"Ti",
"Bi",
"O"
],
"chemical_system": "Bi-La-O-Ti",
"density": 6.921304612151433,
"density_atomic": 0.07678561201499201,
"volume": 247.4421900328195,
"volume_molar": 7.842798412317411,
"formula_full": "La2 Ti3 Bi2 O12",
"formula_reduced": "La2Ti3(BiO6)2",
"formula_anonymous": "A2B2C3D12",
"energy": -160.90513389,
"energy_per_atom": -8.468691257368421,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -152.66113389,
"band_gap": 2.1281,
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"is_magnetic": false,
"total_magnetization": 7.55e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.423000Z",
"spacegroup": 42
},
{
"id": "mp-556766",
"created_at": "2022-09-04T14:45:26.429099Z",
"structure_string": "Er4 Mo4 O16 F4\n1.0\n12.368961 0.000000 0.000000\n0.000000 5.235922 0.000000\n0.000000 2.646897 6.136507\nEr Mo O F\n4 4 16 4\ndirect\n0.050728 0.360572 0.800357 Er\n0.449272 0.360572 0.300357 Er\n0.949272 0.639428 0.199643 Er\n0.550728 0.639428 0.699643 Er\n0.143523 0.079593 0.369388 Mo\n0.356477 0.079593 0.869388 Mo\n0.643523 0.920407 0.130612 Mo\n0.856477 0.920407 0.630612 Mo\n0.935019 0.689200 0.537634 O\n0.847397 0.240108 0.405149 O\n0.721334 0.807187 0.704475 O\n0.435019 0.310800 0.962366 O\n0.347397 0.759892 0.094851 O\n0.064981 0.310800 0.462366 O\n0.221334 0.192813 0.795525 O\n0.564981 0.689200 0.037634 O\n0.778666 0.807187 0.204475 O\n0.931423 0.997790 0.838643 O\n0.568577 0.997790 0.338643 O\n0.431423 0.002210 0.661357 O\n0.152603 0.759892 0.594851 O\n0.068577 0.002210 0.161357 O\n0.278666 0.192813 0.295525 O\n0.652603 0.240108 0.905149 O\n0.402420 0.542610 0.536507 F\n0.902420 0.457390 0.963493 F\n0.097580 0.542610 0.036507 F\n0.597580 0.457390 0.463493 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mo",
"O",
"F"
],
"chemical_system": "Er-F-Mo-O",
"density": 5.786051057701174,
"density_atomic": 0.07045477122081521,
"volume": 397.4180813424834,
"volume_molar": 8.547527237191302,
"formula_full": "Er4 Mo4 O16 F4",
"formula_reduced": "ErMoO4F",
"formula_anonymous": "ABCD4",
"energy": -232.51763868,
"energy_per_atom": -8.304201381428571,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:59.377000Z",
"spacegroup": 14
},
{
"id": "mp-1028217",
"created_at": "2022-09-04T14:45:26.434189Z",
"structure_string": "Mg14 Al1 Si1\n1.0\n6.236886 -0.075256 0.000000\n-3.183617 5.514186 0.000000\n0.000000 0.000000 10.185408\nMg Al Si\n14 1 1\ndirect\n0.169138 0.334569 0.625000 Mg\n0.168363 0.834181 0.625000 Mg\n0.669662 0.333662 0.125000 Mg\n0.666119 0.333791 0.625000 Mg\n0.669662 0.836000 0.125000 Mg\n0.666119 0.832327 0.625000 Mg\n0.328712 0.163868 0.365945 Mg\n0.328712 0.163868 0.884055 Mg\n0.328712 0.664845 0.365945 Mg\n0.328712 0.664845 0.884055 Mg\n0.836624 0.168312 0.373978 Mg\n0.836624 0.168312 0.876022 Mg\n0.838316 0.669158 0.371134 Mg\n0.838316 0.669158 0.878866 Mg\n0.161042 0.330521 0.125000 Al\n0.165166 0.832583 0.125000 Si\n",
"nsites": 16,
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"elements": [
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"Al",
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],
"chemical_system": "Al-Mg-Si",
"density": 1.8872309121697926,
"density_atomic": 0.045996885063477065,
"volume": 347.8496419468302,
"volume_molar": 13.092496919496325,
"formula_full": "Mg14 Al1 Si1",
"formula_reduced": "Mg14AlSi",
"formula_anonymous": "ABC14",
"energy": -30.86019364,
"energy_per_atom": -1.9287621025,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:00.822000Z",
"spacegroup": 38
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{
"id": "mp-17967",
"created_at": "2022-09-04T14:45:26.464340Z",
"structure_string": "Na4 Mn4 P4 O16\n1.0\n5.172401 0.000000 0.000000\n0.000000 6.980616 0.000000\n0.000000 0.000000 9.213759\nNa Mn P O\n4 4 4 16\ndirect\n0.027154 0.250000 0.349851 Na\n0.527154 0.750000 0.150149 Na\n0.972846 0.750000 0.650149 Na\n0.472846 0.250000 0.849851 Na\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.029452 0.750000 0.324014 P\n0.529452 0.250000 0.175986 P\n0.970548 0.250000 0.675986 P\n0.470548 0.750000 0.824014 P\n0.042426 0.750000 0.152855 O\n0.542426 0.250000 0.347145 O\n0.957574 0.250000 0.847145 O\n0.457574 0.750000 0.652855 O\n0.756345 0.750000 0.879821 O\n0.256345 0.250000 0.620179 O\n0.243655 0.250000 0.120179 O\n0.743655 0.750000 0.379821 O\n0.829660 0.068691 0.621644 O\n0.329660 0.931309 0.878356 O\n0.170340 0.568691 0.378356 O\n0.670340 0.431309 0.121644 O\n0.170340 0.931309 0.378356 O\n0.670340 0.068691 0.121644 O\n0.829660 0.431309 0.621644 O\n0.329660 0.568691 0.878356 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Mn-Na-O-P",
"density": 3.4520671036617947,
"density_atomic": 0.08416572088992669,
"volume": 332.67700560206526,
"volume_molar": 7.1550991262533765,
"formula_full": "Na4 Mn4 P4 O16",
"formula_reduced": "NaMnPO4",
"formula_anonymous": "ABCD4",
"energy": -214.56566149,
"energy_per_atom": -7.663059338928571,
"energy_above_hull": null,
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"total_magnetization": 2.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.454000Z",
"spacegroup": 62
},
{
"id": "mp-867219",
"created_at": "2022-09-04T14:45:26.465438Z",
"structure_string": "Sr4 Ga2 Ge2 N2\n1.0\n4.102690 0.000000 0.000000\n0.000000 6.961825 0.000000\n0.000000 2.807861 8.356474\nSr Ga Ge N\n4 2 2 2\ndirect\n0.750000 0.701865 0.034036 Sr\n0.250000 0.314578 0.378223 Sr\n0.750000 0.685422 0.621777 Sr\n0.250000 0.298135 0.965964 Sr\n0.750000 0.036702 0.247698 Ga\n0.250000 0.963298 0.752302 Ga\n0.250000 0.823042 0.299662 Ge\n0.750000 0.176958 0.700338 Ge\n0.750000 0.323591 0.170890 N\n0.250000 0.676409 0.829110 N\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ga",
"Ge",
"N"
],
"chemical_system": "Ga-Ge-N-Sr",
"density": 4.614147224833469,
"density_atomic": 0.04189721242308824,
"volume": 238.6793636535426,
"volume_molar": 14.373607244288616,
"formula_full": "Sr4 Ga2 Ge2 N2",
"formula_reduced": "Sr2GaGeN",
"formula_anonymous": "ABCD2",
"energy": -46.05878938,
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"energy_above_hull": null,
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"spacegroup": 11
},
{
"id": "mp-1049286",
"created_at": "2022-09-04T14:45:26.475586Z",
"structure_string": "La2 Zn2 Cr2 Bi2 O12\n1.0\n6.542270 0.000000 0.000000\n0.000000 5.654608 0.000000\n0.000000 5.150529 7.657646\nLa Zn Cr Bi O\n2 2 2 2 12\ndirect\n0.146945 0.717506 0.255146 La\n0.853055 0.717506 0.755146 La\n0.862941 0.248395 0.229393 Zn\n0.137059 0.248395 0.729393 Zn\n0.284129 0.974319 0.510631 Cr\n0.715871 0.974319 0.010631 Cr\n0.327163 0.475585 0.993416 Bi\n0.672837 0.475585 0.493416 Bi\n0.765309 0.122252 0.772127 O\n0.478955 0.798086 0.074913 O\n0.385640 0.347541 0.444654 O\n0.912014 0.655830 0.054375 O\n0.903617 0.243056 0.441871 O\n0.192123 0.917433 0.723473 O\n0.234691 0.122252 0.272127 O\n0.521045 0.798086 0.574913 O\n0.614360 0.347541 0.944654 O\n0.087986 0.655830 0.554375 O\n0.096383 0.243056 0.941871 O\n0.807877 0.917433 0.223473 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Bi-Cr-La-O-Zn",
"density": 6.580185100015251,
"density_atomic": 0.07059984427021881,
"volume": 283.2867438552781,
"volume_molar": 8.529963234692747,
"formula_full": "La2 Zn2 Cr2 Bi2 O12",
"formula_reduced": "LaZnCrBiO6",
"formula_anonymous": "ABCDE6",
"energy": -144.21018698,
"energy_per_atom": -7.2105093490000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.96818698,
"band_gap": 0.8994999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999581,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.195000Z",
"spacegroup": 7
},
{
"id": "mp-772622",
"created_at": "2022-09-04T14:45:26.428807Z",
"structure_string": "Li8 Ti6 Mn7 O30\n1.0\n2.504240 -4.337470 0.000000\n2.504240 4.337470 0.000000\n0.000000 0.000000 23.661333\nLi Ti Mn O\n8 6 7 30\ndirect\n0.000000 0.000000 0.920175 Li\n0.000000 0.000000 0.625845 Li\n0.000000 0.000000 0.372600 Li\n0.000000 0.000000 0.082306 Li\n0.666667 0.333333 0.472187 Li\n0.666667 0.333333 0.204590 Li\n0.333333 0.666667 0.793419 Li\n0.333333 0.666667 0.527141 Li\n0.666667 0.333333 0.588743 Ti\n0.333333 0.666667 0.891874 Ti\n0.333333 0.666667 0.410244 Ti\n0.000000 0.000000 0.800271 Ti\n0.000000 0.000000 0.499433 Ti\n0.000000 0.000000 0.197179 Ti\n0.666667 0.333333 0.707193 Mn\n0.666667 0.333333 0.993588 Mn\n0.666667 0.333333 0.106344 Mn\n0.333333 0.666667 0.009486 Mn\n0.333333 0.666667 0.292224 Mn\n0.666667 0.333333 0.304744 Mn\n0.333333 0.666667 0.694319 Mn\n0.263074 0.329377 0.848303 O\n0.038594 0.706776 0.450622 O\n0.387401 0.367931 0.654314 O\n0.348201 0.334607 0.254178 O\n0.972315 0.617932 0.047952 O\n0.331777 0.067787 0.150417 O\n0.330988 0.037789 0.549622 O\n0.019196 0.388219 0.345709 O\n0.333380 0.986096 0.745345 O\n0.620508 0.645070 0.955571 O\n0.354930 0.975438 0.955571 O\n0.932213 0.263990 0.150417 O\n0.369023 0.980804 0.345709 O\n0.013904 0.347284 0.745345 O\n0.706801 0.669012 0.549622 O\n0.293224 0.331819 0.450622 O\n0.986406 0.651799 0.254178 O\n0.632069 0.019470 0.654314 O\n0.066303 0.736926 0.848303 O\n0.645617 0.027685 0.047952 O\n0.382068 0.354383 0.047952 O\n0.665393 0.013594 0.254178 O\n0.980530 0.612599 0.654314 O\n0.668181 0.961406 0.450622 O\n0.670623 0.933697 0.848303 O\n0.024562 0.379492 0.955571 O\n0.652716 0.666620 0.745345 O\n0.611781 0.630977 0.345709 O\n0.962211 0.293199 0.549622 O\n0.736010 0.668223 0.150417 O\n",
"nsites": 51,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.9000920901967513,
"density_atomic": 0.0992175595537343,
"volume": 514.0219153685129,
"volume_molar": 6.069632015831357,
"formula_full": "Li8 Ti6 Mn7 O30",
"formula_reduced": "Li8Ti6Mn7O30",
"formula_anonymous": "A6B7C8D30",
"energy": -403.15529088,
"energy_per_atom": -7.905005703529412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -370.86929088,
"band_gap": 0.9131,
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"is_magnetic": true,
"total_magnetization": 21.0249161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.199000Z",
"spacegroup": 143
}
]
}