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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=10133",
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"results": [
{
"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,
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"elements": [
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"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,
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"energy_uncorrected": -196.32196384,
"band_gap": 0.4312999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.533000Z",
"spacegroup": 11
},
{
"id": "mp-1445388",
"created_at": "2022-09-04T14:44:50.068402Z",
"structure_string": "Mg4 Mn4 O8\n1.0\n3.032697 0.000000 0.000000\n1.472656 8.237141 0.000000\n1.516616 0.319564 8.307341\nMg Mn O\n4 4 8\ndirect\n0.156026 0.905840 0.238552 Mg\n0.843974 0.094160 0.761448 Mg\n0.434354 0.261412 0.106150 Mg\n0.565646 0.738588 0.893850 Mg\n0.901427 0.779558 0.584739 Mn\n0.340047 0.582282 0.234159 Mn\n0.659953 0.417718 0.765841 Mn\n0.098573 0.220442 0.415261 Mn\n0.674554 0.263051 0.575085 O\n0.094828 0.608263 0.801137 O\n0.905172 0.391737 0.198863 O\n0.325446 0.736949 0.424915 O\n0.410817 0.924986 0.733952 O\n0.675110 0.761586 0.124837 O\n0.589183 0.075014 0.266048 O\n0.324890 0.238414 0.875163 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 3.560489525671051,
"density_atomic": 0.07709965294267286,
"volume": 207.52363194029857,
"volume_molar": 7.810853266068187,
"formula_full": "Mg4 Mn4 O8",
"formula_reduced": "MgMnO2",
"formula_anonymous": "ABC2",
"energy": -93.18197691,
"energy_per_atom": -5.823873556875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -81.01397691,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.344000Z",
"spacegroup": 2
},
{
"id": "mp-1367812",
"created_at": "2022-09-04T14:44:42.428433Z",
"structure_string": "Mg4 Mn6 O14\n1.0\n6.105080 0.000000 0.000000\n-1.561131 6.358864 0.000000\n-1.275088 -3.616973 6.846226\nMg Mn O\n4 6 14\ndirect\n0.322199 0.163959 0.531308 Mg\n0.158194 0.726571 0.931344 Mg\n0.841806 0.273429 0.068656 Mg\n0.677801 0.836041 0.468692 Mg\n0.775189 0.430180 0.355759 Mn\n0.920438 0.145335 0.773979 Mn\n0.359410 0.281988 0.078638 Mn\n0.640590 0.718012 0.921362 Mn\n0.079562 0.854665 0.226021 Mn\n0.224811 0.569820 0.644241 Mn\n0.100196 0.287407 0.589692 O\n0.463575 0.571566 0.113393 O\n0.651358 0.297559 0.569473 O\n0.773435 0.995378 0.983452 O\n0.915386 0.576050 0.124616 O\n0.170131 0.171358 0.256759 O\n0.346488 0.836126 0.727273 O\n0.653512 0.163874 0.272727 O\n0.829869 0.828642 0.743241 O\n0.084614 0.423950 0.875384 O\n0.226565 0.004622 0.016548 O\n0.348642 0.702441 0.430527 O\n0.536425 0.428434 0.886607 O\n0.899804 0.712593 0.410308 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.066315947850689,
"density_atomic": 0.09030028361742068,
"volume": 265.7798961261505,
"volume_molar": 6.669016440207737,
"formula_full": "Mg4 Mn6 O14",
"formula_reduced": "Mg2Mn3O7",
"formula_anonymous": "A2B3C7",
"energy": -133.25648016,
"energy_per_atom": -5.55235334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -113.63048016000002,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:46.196000Z",
"spacegroup": 2
},
{
"id": "mp-1003771",
"created_at": "2022-09-04T14:45:12.043481Z",
"structure_string": "Mg2 Mn12 O24\n1.0\n2.904163 4.946961 0.000000\n-2.904163 4.946961 0.000000\n0.000000 0.904109 14.464567\nMg Mn O\n2 12 24\ndirect\n0.761465 0.509551 0.187058 Mg\n0.509551 0.761465 0.687058 Mg\n0.241509 0.991144 0.488810 Mn\n0.743170 0.494863 0.491162 Mn\n0.492558 0.243835 0.160794 Mn\n0.028205 0.778708 0.158744 Mn\n0.488429 0.243587 0.841456 Mn\n0.992228 0.739163 0.841385 Mn\n0.494863 0.743170 0.991162 Mn\n0.991144 0.241509 0.988810 Mn\n0.243835 0.492558 0.660794 Mn\n0.778708 0.028205 0.658744 Mn\n0.243587 0.488429 0.341456 Mn\n0.739163 0.992228 0.341385 Mn\n0.346574 0.096846 0.935201 O\n0.841370 0.593588 0.933009 O\n0.656339 0.406526 0.066161 O\n0.161467 0.913802 0.062158 O\n0.593588 0.841370 0.433009 O\n0.096846 0.346574 0.435201 O\n0.406526 0.656339 0.566161 O\n0.913802 0.161467 0.562158 O\n0.834775 0.084942 0.892256 O\n0.334343 0.586293 0.892661 O\n0.675050 0.889148 0.115716 O\n0.138777 0.426400 0.115811 O\n0.586293 0.334343 0.392661 O\n0.084942 0.834775 0.392256 O\n0.426400 0.138777 0.615811 O\n0.889148 0.675050 0.615716 O\n0.656418 0.908185 0.774172 O\n0.145756 0.395910 0.777874 O\n0.839510 0.122948 0.222571 O\n0.372892 0.590563 0.222299 O\n0.395910 0.145756 0.277874 O\n0.908185 0.656418 0.274172 O\n0.590563 0.372892 0.722299 O\n0.122948 0.839510 0.722571 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.362325012804869,
"density_atomic": 0.09142999349053015,
"volume": 415.61853555131063,
"volume_molar": 6.586614009355412,
"formula_full": "Mg2 Mn12 O24",
"formula_reduced": "MgMn6O12",
"formula_anonymous": "AB6C12",
"energy": -307.3695989800001,
"energy_per_atom": -8.088673657368423,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -270.86559898,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:56.960000Z",
"spacegroup": 9
},
{
"id": "mp-1047292",
"created_at": "2022-09-04T14:43:53.983158Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n-3.076063 3.076063 4.173981\n3.076063 -3.076063 4.173981\n3.076063 3.076063 -4.173981\nMg Mn O\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.375000 0.125000 0.750000 Mn\n0.375000 0.625000 0.250000 Mn\n0.875000 0.625000 0.250000 Mn\n0.375000 0.625000 0.750000 Mn\n0.108060 0.875107 0.702966 O\n0.594907 0.891940 0.767047 O\n0.124893 0.827860 0.232953 O\n0.577860 0.844907 0.202966 O\n0.625107 0.422140 0.267047 O\n0.155093 0.358060 0.732953 O\n0.172140 0.405093 0.297034 O\n0.641940 0.374893 0.797034 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.166152235976432,
"density_atomic": 0.08861905707882295,
"volume": 157.97956400673036,
"volume_molar": 6.795536940371142,
"formula_full": "Mg2 Mn4 O8",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -111.92930205,
"energy_per_atom": -7.994950146428572,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -99.76130205,
"band_gap": 0.7513999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.665000Z",
"spacegroup": 88
},
{
"id": "mp-1003484",
"created_at": "2022-09-04T14:44:17.748235Z",
"structure_string": "Mg1 Mn4 O8\n1.0\n-0.007597 0.016832 -5.279636\n-2.516364 4.933198 -1.788573\n3.338798 4.956494 -0.034745\nMg Mn O\n1 4 8\ndirect\n0.500007 0.499979 0.250014 Mg\n0.041949 0.984248 0.507205 Mn\n0.997810 0.501524 0.996270 Mn\n0.957989 0.015839 0.992795 Mn\n0.002174 0.498448 0.503709 Mn\n0.218959 0.730917 0.384893 O\n0.204428 0.743558 0.914993 O\n0.180764 0.266603 0.857116 O\n0.215741 0.280831 0.346996 O\n0.819250 0.733409 0.642884 O\n0.784261 0.719168 0.153009 O\n0.781068 0.269054 0.115099 O\n0.795611 0.256407 0.585017 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.047427306085173,
"density_atomic": 0.08516658339881181,
"volume": 152.64202790811223,
"volume_molar": 7.071013676573078,
"formula_full": "Mg1 Mn4 O8",
"formula_reduced": "MgMn4O8",
"formula_anonymous": "AB4C8",
"energy": -104.74808607,
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"updated_at": "2021-11-28T01:36:42.115000Z",
"spacegroup": 2
},
{
"id": "mp-770173",
"created_at": "2022-09-04T14:44:20.987884Z",
"structure_string": "Mg4 Mn6 O16\n1.0\n2.932871 -5.737112 0.000000\n2.932871 5.737112 0.000000\n0.000000 0.000000 8.414611\nMg Mn O\n4 6 16\ndirect\n0.858816 0.141184 0.606157 Mg\n0.641184 0.358816 0.106157 Mg\n0.358816 0.641184 0.893843 Mg\n0.141184 0.858816 0.393843 Mg\n0.127200 0.372800 0.250000 Mn\n0.372800 0.127200 0.750000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.872800 0.627200 0.750000 Mn\n0.627200 0.872800 0.250000 Mn\n0.383597 0.153997 0.525562 O\n0.153997 0.383597 0.474438 O\n0.346003 0.116403 0.974438 O\n0.116403 0.346003 0.025562 O\n0.002538 0.997462 0.764354 O\n0.729095 0.270905 0.762204 O\n0.770905 0.229095 0.262204 O\n0.229095 0.770905 0.737796 O\n0.997462 0.002538 0.235646 O\n0.497462 0.502538 0.264354 O\n0.270905 0.729095 0.237796 O\n0.502538 0.497462 0.735646 O\n0.883597 0.653997 0.974438 O\n0.653997 0.883597 0.025562 O\n0.846003 0.616403 0.525562 O\n0.616403 0.846003 0.474438 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Mg-Mn-O",
"density": 4.004210280123295,
"density_atomic": 0.09181698316012828,
"volume": 283.1720135550103,
"volume_molar": 6.558852788157308,
"formula_full": "Mg4 Mn6 O16",
"formula_reduced": "Mg2Mn3O8",
"formula_anonymous": "A2B3C8",
"energy": -197.68600699,
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"updated_at": "2021-11-28T01:36:36.432000Z",
"spacegroup": 64
},
{
"id": "mp-19239",
"created_at": "2022-09-04T14:45:38.202260Z",
"structure_string": "Mg24 Mn4 O32\n1.0\n-3.460810 4.894325 5.994299\n-6.921620 -4.894325 0.000000\n5.191215 0.000000 8.991448\nMg Mn O\n24 4 32\ndirect\n0.375000 0.375000 0.250000 Mg\n0.625000 0.625000 0.750000 Mg\n0.875000 0.875000 0.250000 Mg\n0.125000 0.125000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.250000 0.250000 0.000000 Mg\n0.750000 0.250000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.250000 0.750000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.875000 0.375000 0.250000 Mg\n0.125000 0.625000 0.750000 Mg\n0.375000 0.875000 0.250000 Mg\n0.625000 0.125000 0.750000 Mg\n0.625000 0.125000 0.250000 Mg\n0.875000 0.375000 0.750000 Mg\n0.125000 0.625000 0.250000 Mg\n0.375000 0.875000 0.750000 Mg\n0.625000 0.625000 0.250000 Mg\n0.875000 0.875000 0.750000 Mg\n0.125000 0.125000 0.250000 Mg\n0.375000 0.375000 0.750000 Mg\n0.500000 0.500000 0.000000 Mn\n0.750000 0.750000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.500000 Mn\n0.875000 0.125000 0.750000 O\n0.125000 0.375000 0.250000 O\n0.375000 0.625000 0.750000 O\n0.625000 0.875000 0.250000 O\n0.625000 0.375000 0.250000 O\n0.875000 0.625000 0.750000 O\n0.125000 0.875000 0.250000 O\n0.375000 0.125000 0.750000 O\n0.020635 0.250000 0.500000 O\n0.270635 0.500000 0.000000 O\n0.520635 0.750000 0.500000 O\n0.770635 0.000000 0.000000 O\n0.885318 0.114682 0.229365 O\n0.135318 0.364682 0.729365 O\n0.385318 0.614682 0.229365 O\n0.635318 0.864682 0.729365 O\n0.614682 0.385318 0.770635 O\n0.864682 0.635318 0.270635 O\n0.114682 0.885318 0.770635 O\n0.364682 0.135318 0.270635 O\n0.750000 0.520635 0.500000 O\n0.000000 0.770635 0.000000 O\n0.250000 0.020635 0.500000 O\n0.500000 0.270635 0.000000 O\n0.750000 0.979365 0.500000 O\n0.000000 0.229365 0.000000 O\n0.250000 0.479365 0.500000 O\n0.500000 0.729365 0.000000 O\n0.479365 0.250000 0.500000 O\n0.729365 0.500000 0.000000 O\n0.979365 0.750000 0.500000 O\n0.229365 0.000000 0.000000 O\n",
"nsites": 60,
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"elements": [
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"O"
],
"chemical_system": "Mg-Mn-O",
"density": 3.5845294369752736,
"density_atomic": 0.0984897543912877,
"volume": 609.2004226310421,
"volume_molar": 6.114484493559375,
"formula_full": "Mg24 Mn4 O32",
"formula_reduced": "Mg6MnO8",
"formula_anonymous": "AB6C8",
"energy": -404.45033427,
"energy_per_atom": -6.7408389044999995,
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"updated_at": "2021-11-28T01:37:04.302000Z",
"spacegroup": 225
},
{
"id": "mp-1016154",
"created_at": "2022-09-04T14:46:28.064647Z",
"structure_string": "Mg4 Mn4 O8\n1.0\n3.072925 0.000000 0.000000\n0.000000 5.332730 0.000000\n0.000000 0.000000 10.423739\nMg Mn O\n4 4 8\ndirect\n0.250000 0.421040 0.622295 Mg\n0.750000 0.578960 0.377705 Mg\n0.750000 0.921040 0.877705 Mg\n0.250000 0.078960 0.122295 Mg\n0.250000 0.080984 0.378662 Mn\n0.250000 0.419016 0.878662 Mn\n0.750000 0.580984 0.121338 Mn\n0.750000 0.919016 0.621338 Mn\n0.250000 0.412142 0.253695 O\n0.750000 0.587858 0.746305 O\n0.750000 0.912142 0.246305 O\n0.250000 0.087858 0.753695 O\n0.250000 0.765075 0.994017 O\n0.750000 0.234925 0.005983 O\n0.250000 0.734925 0.494017 O\n0.750000 0.265075 0.505983 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.325658073946558,
"density_atomic": 0.09366878735223742,
"volume": 170.81463796293949,
"volume_molar": 6.429186210507883,
"formula_full": "Mg4 Mn4 O8",
"formula_reduced": "MgMnO2",
"formula_anonymous": "ABC2",
"energy": -121.34588418,
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"updated_at": "2021-11-28T01:37:40.515000Z",
"spacegroup": 62
},
{
"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-1401930",
"created_at": "2022-09-04T14:46:19.988102Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n1.435549 7.779632 0.000000\n-1.435549 7.779632 0.000000\n0.000000 5.753393 7.671000\nMg Mn O\n2 4 8\ndirect\n0.692811 0.692811 0.829140 Mg\n0.307189 0.307189 0.170860 Mg\n0.388397 0.388397 0.815189 Mn\n0.849561 0.849561 0.481668 Mn\n0.150439 0.150439 0.518332 Mn\n0.611603 0.611603 0.184811 Mn\n0.143127 0.143127 0.281532 O\n0.554743 0.554743 0.653556 O\n0.445257 0.445257 0.346444 O\n0.856873 0.856873 0.718468 O\n0.865290 0.865290 0.983049 O\n0.236777 0.236777 0.640138 O\n0.134710 0.134710 0.016951 O\n0.763223 0.763223 0.359862 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 3.8412890919852996,
"density_atomic": 0.0817088281986705,
"volume": 171.34011475430506,
"volume_molar": 7.370244920606986,
"formula_full": "Mg2 Mn4 O8",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -110.28033606,
"energy_per_atom": -7.877166861428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.11233606,
"band_gap": 0.7854999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0035092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.824000Z",
"spacegroup": 12
},
{
"id": "mp-1307869",
"created_at": "2022-09-04T14:46:14.758104Z",
"structure_string": "Mg4 Mn8 O16\n1.0\n6.048933 0.006816 0.048394\n-3.018518 5.238110 -0.054122\n-2.946941 -1.807307 9.871392\nMg Mn O\n4 8 16\ndirect\n0.993437 0.518402 0.500914 Mg\n0.983873 0.005987 0.000343 Mg\n0.376034 0.437210 0.813060 Mg\n0.372970 0.939701 0.312398 Mg\n0.377139 0.935486 0.812057 Mn\n0.372464 0.438065 0.313231 Mn\n0.381216 0.192581 0.562482 Mn\n0.368806 0.681558 0.061553 Mn\n0.877045 0.437052 0.812457 Mn\n0.874693 0.939025 0.312829 Mn\n0.766772 0.866774 0.624038 Mn\n0.755358 0.360221 0.123828 Mn\n0.661566 0.099877 0.698124 O\n0.595529 0.537986 0.197286 O\n0.089738 0.777940 0.928340 O\n0.147719 0.339670 0.429016 O\n0.182430 0.074209 0.691230 O\n0.169197 0.569339 0.194242 O\n0.621520 0.297891 0.915673 O\n0.612736 0.795277 0.413530 O\n0.628135 0.521321 0.695658 O\n0.615230 0.013256 0.190575 O\n0.122699 0.345801 0.931281 O\n0.130438 0.858237 0.434834 O\n0.130259 0.574225 0.706957 O\n0.130150 0.079757 0.206894 O\n0.578759 0.802402 0.935061 O\n0.584090 0.310746 0.432110 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.200193643572901,
"density_atomic": 0.08934315866512227,
"volume": 313.39836668356594,
"volume_molar": 6.740460993294745,
"formula_full": "Mg4 Mn8 O16",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -223.6759873,
"energy_per_atom": -7.988428117857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.3399873,
"band_gap": 0.4418000000000002,
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"is_magnetic": true,
"total_magnetization": 32.0021423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.045000Z",
"spacegroup": 9
}
]
}