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{
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"results": [
{
"id": "mp-753303",
"created_at": "2022-09-04T14:39:05.796768Z",
"structure_string": "Mg22 Mn4 O26\n1.0\n4.302114 -2.148576 -2.148576\n-2.151056 12.925161 -15.073737\n4.302114 2.148576 2.148576\nMg Mn O\n22 4 26\ndirect\n0.500000 0.307692 0.653846 Mg\n0.000000 0.307692 0.153846 Mg\n0.500000 0.156039 0.578019 Mg\n0.000000 0.156039 0.078019 Mg\n0.500000 0.459346 0.729673 Mg\n0.000000 0.459346 0.229673 Mg\n0.500000 0.770635 0.885318 Mg\n0.000000 0.770635 0.385318 Mg\n0.500000 0.844750 0.422375 Mg\n0.000000 0.844750 0.922375 Mg\n0.500000 0.921744 0.960871 Mg\n0.000000 0.921744 0.460871 Mg\n0.500000 0.693641 0.346821 Mg\n0.000000 0.693641 0.846821 Mg\n0.500000 0.231508 0.115754 Mg\n0.000000 0.231508 0.615754 Mg\n0.500000 0.383877 0.191938 Mg\n0.000000 0.383877 0.691938 Mg\n0.500000 0.079156 0.039578 Mg\n0.000000 0.079156 0.539578 Mg\n0.500000 0.536229 0.268114 Mg\n0.000000 0.536229 0.768114 Mg\n0.000000 0.615218 0.307609 Mn\n0.500000 0.000166 0.500083 Mn\n0.500000 0.615218 0.807609 Mn\n0.000000 0.000166 0.000083 Mn\n0.750000 0.307692 0.903846 O\n0.250000 0.307692 0.403846 O\n0.250000 0.082228 0.791114 O\n0.750000 0.082228 0.291114 O\n0.250000 0.533157 0.016578 O\n0.750000 0.533157 0.516578 O\n0.250000 0.383482 0.941740 O\n0.750000 0.383482 0.441740 O\n0.250000 0.231903 0.865952 O\n0.750000 0.231903 0.365952 O\n0.250000 0.697169 0.098584 O\n0.750000 0.697169 0.598584 O\n0.750000 0.918216 0.209109 O\n0.250000 0.918216 0.709109 O\n0.250000 0.846501 0.173251 O\n0.750000 0.846501 0.673251 O\n0.750000 0.768883 0.134442 O\n0.250000 0.768883 0.634442 O\n0.750000 0.460393 0.980197 O\n0.250000 0.460393 0.480197 O\n0.750000 0.154992 0.827495 O\n0.250000 0.154992 0.327495 O\n0.750000 0.615025 0.057513 O\n0.250000 0.615025 0.557513 O\n0.750000 0.000360 0.750179 O\n0.250000 0.000360 0.250179 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 3.7548891949144627,
"density_atomic": 0.10046152695368656,
"volume": 517.6110853259512,
"volume_molar": 5.994474643787016,
"formula_full": "Mg22 Mn4 O26",
"formula_reduced": "Mg11Mn2O13",
"formula_anonymous": "A2B11C13",
"energy": -350.12207695,
"energy_per_atom": -6.733116864423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.58807695,
"band_gap": 1.9335000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.467000Z",
"spacegroup": 71
},
{
"id": "mp-1301572",
"created_at": "2022-09-04T14:39:46.730545Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n3.107941 -0.005097 -0.000036\n-1.562317 5.044839 -0.000394\n-0.000179 0.000431 9.342009\nMg Mn O\n2 4 8\ndirect\n0.404200 0.813920 0.750996 Mg\n0.595502 0.186180 0.250923 Mg\n0.761823 0.726168 0.070876 Mn\n0.034471 0.273402 0.929046 Mn\n0.965480 0.726700 0.429056 Mn\n0.238496 0.273668 0.570854 Mn\n0.404661 0.451148 0.384743 O\n0.955064 0.548826 0.614996 O\n0.595426 0.548857 0.884744 O\n0.045080 0.451131 0.115016 O\n0.961492 0.921323 0.249875 O\n0.038284 0.078722 0.749940 O\n0.499257 0.998927 0.999460 O\n0.500764 0.001026 0.499476 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.495689555043296,
"density_atomic": 0.09562871127143893,
"volume": 146.39954689195238,
"volume_molar": 6.297419132739698,
"formula_full": "Mg2 Mn4 O8",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -111.40385717,
"energy_per_atom": -7.957418369285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.23585717,
"band_gap": 1.0854,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0017647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.553000Z",
"spacegroup": 20
},
{
"id": "mp-1221950",
"created_at": "2022-09-04T14:39:26.564612Z",
"structure_string": "Mg2 Mn4 O6\n1.0\n-2.208475 -2.208473 0.000000\n-2.192839 2.192837 -4.396845\n4.433007 -4.433004 -4.444199\nMg Mn O\n2 4 6\ndirect\n0.000000 0.000002 0.000001 Mg\n0.500000 0.499997 0.999998 Mg\n0.000000 0.666269 0.328704 Mn\n0.500000 0.833735 0.671297 Mn\n0.500000 0.166283 0.328722 Mn\n0.999999 0.333719 0.671279 Mn\n0.000000 0.999996 0.500000 O\n0.500000 0.500003 0.499999 O\n0.500001 0.166748 0.845346 O\n0.000001 0.666751 0.845344 O\n0.000000 0.333252 0.154654 O\n0.500000 0.833248 0.154656 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.685201298342143,
"density_atomic": 0.09292475028517772,
"volume": 129.13674734850593,
"volume_molar": 6.480663915177162,
"formula_full": "Mg2 Mn4 O6",
"formula_reduced": "MgMn2O3",
"formula_anonymous": "AB2C3",
"energy": -97.43374444,
"energy_per_atom": -8.119478703333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.63974444,
"band_gap": 1.1124999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.646000Z",
"spacegroup": 164
},
{
"id": "mp-1080243",
"created_at": "2022-09-04T14:39:17.591583Z",
"structure_string": "Mg4 Mn4 O8\n1.0\n-0.262420 -5.280054 0.876584\n-5.907130 0.000736 -1.763918\n1.349917 -2.628176 -4.521679\nMg Mn O\n4 4 8\ndirect\n0.500004 0.500079 0.500003 Mg\n0.000003 0.749921 0.499996 Mg\n0.500004 0.000078 0.500004 Mg\n0.000001 0.249920 0.500002 Mg\n0.499992 0.252330 0.000006 Mn\n0.000004 0.997670 0.999993 Mn\n0.000001 0.497679 0.999993 Mn\n0.500010 0.752329 0.999993 Mn\n0.244795 0.500390 0.265345 O\n0.744795 0.749601 0.265345 O\n0.244798 0.000385 0.265344 O\n0.744798 0.249603 0.265342 O\n0.755208 0.500402 0.734655 O\n0.255209 0.749612 0.734656 O\n0.755206 0.000397 0.734658 O\n0.255204 0.249615 0.734656 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.3869250373574005,
"density_atomic": 0.09499547616336013,
"volume": 168.42907311170697,
"volume_molar": 6.339397414718941,
"formula_full": "Mg4 Mn4 O8",
"formula_reduced": "MgMnO2",
"formula_anonymous": "ABC2",
"energy": -122.68092128,
"energy_per_atom": -7.66755758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.51292128,
"band_gap": 1.9842000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.577000Z",
"spacegroup": 166
},
{
"id": "mp-1399365",
"created_at": "2022-09-04T14:39:14.991493Z",
"structure_string": "Mg1 Mn4 O8\n1.0\n1.489849 7.119907 0.000000\n-1.489849 7.119907 0.000000\n0.000000 6.200493 7.137812\nMg Mn O\n1 4 8\ndirect\n0.662756 0.662756 0.803438 Mg\n0.367000 0.367000 0.437075 Mn\n0.855814 0.855814 0.794163 Mn\n0.162661 0.162661 0.159038 Mn\n0.647169 0.647169 0.508929 Mn\n0.144370 0.144370 0.381750 O\n0.548593 0.548593 0.241720 O\n0.466015 0.466015 0.713432 O\n0.859398 0.859398 0.582285 O\n0.835697 0.835697 0.339671 O\n0.210990 0.210990 0.902287 O\n0.160503 0.160503 0.655641 O\n0.784377 0.784377 0.049923 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.079824757612991,
"density_atomic": 0.08584829552080708,
"volume": 151.42991390958002,
"volume_molar": 7.014863514139791,
"formula_full": "Mg1 Mn4 O8",
"formula_reduced": "MgMn4O8",
"formula_anonymous": "AB4C8",
"energy": -103.65067053,
"energy_per_atom": -7.973128502307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -91.48267053,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 13.9997737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.573000Z",
"spacegroup": 8
},
{
"id": "mp-1326619",
"created_at": "2022-09-04T14:39:13.838163Z",
"structure_string": "Mg4 Mn8 O16\n1.0\n10.316504 0.000000 0.000000\n0.000000 5.154425 0.000000\n0.000000 0.196884 6.022758\nMg Mn O\n4 8 16\ndirect\n0.750000 0.144112 0.246862 Mg\n0.250000 0.855888 0.753138 Mg\n0.250000 0.513997 0.259481 Mg\n0.750000 0.486003 0.740519 Mg\n0.484313 0.488448 0.752298 Mn\n0.015687 0.488448 0.752298 Mn\n0.515687 0.511552 0.247702 Mn\n0.984313 0.511552 0.247702 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.398926 0.142633 0.746363 O\n0.101074 0.142633 0.746363 O\n0.601074 0.857367 0.253637 O\n0.898926 0.857367 0.253637 O\n0.603809 0.764269 0.748903 O\n0.896191 0.764269 0.748903 O\n0.396191 0.235731 0.251097 O\n0.103809 0.235731 0.251097 O\n0.617130 0.314514 0.478643 O\n0.886688 0.309154 0.978738 O\n0.386688 0.690846 0.021262 O\n0.117130 0.685486 0.521357 O\n0.382870 0.685486 0.521357 O\n0.113312 0.690846 0.021262 O\n0.613312 0.309154 0.978738 O\n0.882870 0.314514 0.478643 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.110151717972905,
"density_atomic": 0.08742785886514674,
"volume": 320.26404813583105,
"volume_molar": 6.888125636576393,
"formula_full": "Mg4 Mn8 O16",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -220.65796384,
"energy_per_atom": -7.880641565714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -196.32196384,
"band_gap": 0.4312999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 31.9997639,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.533000Z",
"spacegroup": 11
},
{
"id": "mp-1030631",
"created_at": "2022-09-04T14:39:15.638984Z",
"structure_string": "Mg3 Mn1 O4\n1.0\n4.337099 0.000000 0.000000\n0.000000 4.337099 0.000000\n0.000000 0.000000 4.337099\nMg Mn O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 3.9049399012256973,
"density_atomic": 0.09806002060675192,
"volume": 81.5826873225148,
"volume_molar": 6.141280332940646,
"formula_full": "Mg3 Mn1 O4",
"formula_reduced": "Mg3MnO4",
"formula_anonymous": "AB3C4",
"energy": -55.76421404,
"energy_per_atom": -6.970526755,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -51.34821404,
"band_gap": 3.895599999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.168000Z",
"spacegroup": 221
},
{
"id": "mp-1041097",
"created_at": "2022-09-04T14:40:04.881210Z",
"structure_string": "Mg6 Mn12 O24\n1.0\n2.954259 5.435608 0.000000\n-2.954259 5.435608 0.000000\n0.000000 1.066521 14.802412\nMg Mn O\n6 12 24\ndirect\n0.163265 0.163265 0.952603 Mg\n0.506586 0.506586 0.619170 Mg\n0.840452 0.840452 0.665025 Mg\n0.831074 0.831074 0.290455 Mg\n0.496039 0.496039 0.999229 Mg\n0.502960 0.502960 0.377227 Mg\n0.667504 0.667504 0.833718 Mn\n0.666064 0.170414 0.833148 Mn\n0.004521 0.004521 0.500293 Mn\n0.170414 0.666064 0.833148 Mn\n0.006064 0.509625 0.501535 Mn\n0.166965 0.166965 0.334036 Mn\n0.171408 0.171408 0.712828 Mn\n0.330497 0.330497 0.168045 Mn\n0.509625 0.006064 0.501535 Mn\n0.326245 0.830534 0.165296 Mn\n0.830534 0.326245 0.165296 Mn\n0.830753 0.830753 0.047077 Mn\n0.348212 0.348212 0.909772 O\n0.494985 0.494985 0.756848 O\n0.345945 0.806447 0.906090 O\n0.806447 0.345945 0.906090 O\n0.688803 0.688803 0.580484 O\n0.535573 0.000656 0.763356 O\n0.828592 0.828592 0.425509 O\n0.000656 0.535573 0.763356 O\n0.843347 0.843347 0.908942 O\n0.693534 0.152310 0.576635 O\n0.152310 0.693534 0.576635 O\n0.985082 0.985082 0.757751 O\n0.009944 0.009944 0.242270 O\n0.865155 0.315485 0.417867 O\n0.315485 0.865155 0.417867 O\n0.154469 0.154469 0.089804 O\n0.180003 0.180003 0.574299 O\n0.016025 0.469120 0.247482 O\n0.469120 0.016025 0.247482 O\n0.324173 0.324173 0.423134 O\n0.188624 0.642398 0.090638 O\n0.642398 0.188624 0.090638 O\n0.507101 0.507101 0.241039 O\n0.645141 0.645141 0.087236 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.153346087011359,
"density_atomic": 0.08834665492407315,
"volume": 475.40000281952524,
"volume_molar": 6.816489843532328,
"formula_full": "Mg6 Mn12 O24",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -335.18200107,
"energy_per_atom": -7.9805238350000005,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.67800107,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0013773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.179000Z",
"spacegroup": 8
},
{
"id": "mp-756696",
"created_at": "2022-09-04T14:47:11.160927Z",
"structure_string": "Mg2 Mn3 O8\n1.0\n0.073929 4.219180 4.219180\n4.219180 0.073929 4.219180\n4.219180 4.219180 0.073929\nMg Mn O\n2 3 8\ndirect\n0.119211 0.119211 0.119211 Mg\n0.499930 0.499930 0.499930 Mg\n0.502027 0.993329 0.502027 Mn\n0.502027 0.502027 0.993329 Mn\n0.993329 0.502027 0.502027 Mn\n0.261231 0.261231 0.261231 O\n0.710150 0.255719 0.255719 O\n0.255719 0.255719 0.710150 O\n0.255719 0.710150 0.255719 O\n0.747005 0.747005 0.296817 O\n0.747005 0.296817 0.747005 O\n0.296817 0.747005 0.747005 O\n0.734829 0.734829 0.734829 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 3.876048335467963,
"density_atomic": 0.08887821564020032,
"volume": 146.267562938336,
"volume_molar": 6.775721943360144,
"formula_full": "Mg2 Mn3 O8",
"formula_reduced": "Mg2Mn3O8",
"formula_anonymous": "A2B3C8",
"energy": -98.97569459,
"energy_per_atom": -7.613514968461539,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -88.47569459,
"band_gap": 1.1172000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9996378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.878000Z",
"spacegroup": 160
},
{
"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",
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"nelements": 3,
"elements": [
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],
"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",
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"updated_at": "2021-11-28T01:37:41.966000Z",
"spacegroup": 57
},
{
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"created_at": "2022-09-04T14:43:08.763882Z",
"structure_string": "Mg4 Mn8 O16\n1.0\n8.960518 0.000000 0.000000\n0.000000 3.213525 0.000000\n0.000000 1.457830 10.784493\nMg Mn O\n4 8 16\ndirect\n0.785099 0.043966 0.344438 Mg\n0.214901 0.956034 0.655562 Mg\n0.285099 0.956034 0.155562 Mg\n0.714901 0.043966 0.844438 Mg\n0.582628 0.514198 0.116687 Mn\n0.917372 0.514198 0.616687 Mn\n0.082628 0.485802 0.383313 Mn\n0.417372 0.485802 0.883313 Mn\n0.446079 0.830261 0.389247 Mn\n0.553921 0.169739 0.610753 Mn\n0.946079 0.169739 0.110753 Mn\n0.053921 0.830261 0.889247 Mn\n0.094980 0.776110 0.066616 O\n0.905020 0.223890 0.933384 O\n0.594980 0.223890 0.433384 O\n0.405020 0.776110 0.566616 O\n0.975990 0.939586 0.721588 O\n0.024010 0.060414 0.278412 O\n0.475990 0.060414 0.778412 O\n0.524010 0.939586 0.221588 O\n0.375688 0.513400 0.058109 O\n0.624312 0.486600 0.941891 O\n0.875688 0.486600 0.441891 O\n0.124312 0.513400 0.558109 O\n0.214625 0.503009 0.821148 O\n0.785375 0.496991 0.178852 O\n0.285375 0.503009 0.321148 O\n0.714625 0.496991 0.678852 O\n",
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"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.238883782961434,
"density_atomic": 0.09016614435471178,
"volume": 310.5378432269275,
"volume_molar": 6.678937868640608,
"formula_full": "Mg4 Mn8 O16",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:36:09.608000Z",
"spacegroup": 14
},
{
"id": "mp-1003856",
"created_at": "2022-09-04T14:43:23.093495Z",
"structure_string": "Mg4 Mn4 O8\n1.0\n-5.362473 -0.013038 3.094064\n5.363580 0.009329 3.099575\n1.775469 5.062147 -3.097438\nMg Mn O\n4 4 8\ndirect\n0.000042 0.000350 0.999773 Mg\n0.500045 0.500340 0.499786 Mg\n0.000040 0.500326 0.999774 Mg\n0.500036 0.500347 0.999757 Mg\n0.000002 0.000319 0.499756 Mn\n0.000007 0.500323 0.499755 Mn\n0.499990 0.000317 0.999719 Mn\n0.500033 0.000335 0.499743 Mn\n0.489843 0.735304 0.244660 O\n0.010136 0.255340 0.244898 O\n0.489919 0.255226 0.244749 O\n0.010197 0.255410 0.764765 O\n0.989939 0.745314 0.754670 O\n0.510239 0.265357 0.754886 O\n0.989887 0.745256 0.234787 O\n0.510156 0.745452 0.754783 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.39910072927663,
"density_atomic": 0.09525913137552722,
"volume": 167.96290044809834,
"volume_molar": 6.32185143097697,
"formula_full": "Mg4 Mn4 O8",
"formula_reduced": "MgMnO2",
"formula_anonymous": "ABC2",
"energy": -122.65907513,
"energy_per_atom": -7.666192195625,
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"total_magnetization": 7.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.225000Z",
"spacegroup": 227
}
]
}