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"results": [
{
"id": "mp-1016109",
"created_at": "2022-09-04T14:41:59.636955Z",
"structure_string": "Zr2 Zn32\n1.0\n3.888387 -5.799893 0.000000\n3.888387 5.799893 0.000000\n0.000000 0.000000 11.826970\nZr Zn\n2 32\ndirect\n0.047402 0.952598 0.750000 Zr\n0.952598 0.047402 0.250000 Zr\n0.355063 0.982882 0.931279 Zn\n0.644937 0.017118 0.431279 Zn\n0.982882 0.355063 0.068721 Zn\n0.017118 0.644937 0.568721 Zn\n0.644937 0.017118 0.068721 Zn\n0.355063 0.982882 0.568721 Zn\n0.017118 0.644937 0.931279 Zn\n0.982882 0.355063 0.431279 Zn\n0.648324 0.755886 0.865968 Zn\n0.351676 0.244114 0.365968 Zn\n0.755886 0.648324 0.134032 Zn\n0.244114 0.351676 0.634032 Zn\n0.351676 0.244114 0.134032 Zn\n0.648324 0.755886 0.634032 Zn\n0.244114 0.351676 0.865968 Zn\n0.755886 0.648324 0.365968 Zn\n0.480854 0.194671 0.750000 Zn\n0.519146 0.805329 0.250000 Zn\n0.194671 0.480854 0.250000 Zn\n0.805329 0.519146 0.750000 Zn\n0.178252 0.821748 0.360421 Zn\n0.821748 0.178252 0.860421 Zn\n0.821748 0.178252 0.639579 Zn\n0.178252 0.821748 0.139579 Zn\n0.620989 0.379011 0.969450 Zn\n0.379011 0.620989 0.469450 Zn\n0.379011 0.620989 0.030550 Zn\n0.620989 0.379011 0.530550 Zn\n0.292157 0.707843 0.750000 Zn\n0.707843 0.292157 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n",
"nsites": 34,
"nelements": 2,
"elements": [
"Zr",
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],
"chemical_system": "Zn-Zr",
"density": 7.083368784449251,
"density_atomic": 0.06373616995069667,
"volume": 533.449060812735,
"volume_molar": 9.448545095600265,
"formula_full": "Zr2 Zn32",
"formula_reduced": "ZrZn16",
"formula_anonymous": "AB16",
"energy": -60.57700002,
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"updated_at": "2021-11-28T01:35:35.449000Z",
"spacegroup": 63
},
{
"id": "mp-1016111",
"created_at": "2022-09-04T14:40:08.540479Z",
"structure_string": "Mn8 H8 O16\n1.0\n3.397443 -5.037761 -0.003307\n-0.002138 0.002084 6.101867\n-7.469560 -5.023485 0.003676\nMn H O\n8 8 16\ndirect\n0.218469 0.749886 0.750660 Mn\n0.780647 0.249933 0.249263 Mn\n0.718346 0.749424 0.749593 Mn\n0.280654 0.248374 0.250702 Mn\n0.999409 0.528543 0.500453 Mn\n0.499103 0.970672 0.999315 Mn\n0.000541 0.028554 0.499763 Mn\n0.498857 0.470495 0.000535 Mn\n0.044065 0.669763 0.239189 H\n0.454466 0.330361 0.738384 H\n0.573763 0.784247 0.489591 H\n0.923919 0.227269 0.987556 H\n0.970131 0.169826 0.762630 H\n0.542710 0.827441 0.260031 H\n0.427909 0.275915 0.510368 H\n0.072650 0.725240 0.011479 H\n0.970341 0.553156 0.721349 O\n0.528520 0.976362 0.220466 O\n0.974249 0.021726 0.721151 O\n0.528297 0.445458 0.221660 O\n0.195472 0.776265 0.528695 O\n0.774191 0.227001 0.027722 O\n0.724136 0.775463 0.528423 O\n0.303150 0.222296 0.028941 O\n0.028325 0.052961 0.278553 O\n0.469254 0.478164 0.779362 O\n0.028707 0.521557 0.279581 O\n0.470642 0.946133 0.778310 O\n0.276871 0.272371 0.472199 O\n0.694788 0.722657 0.970956 O\n0.804350 0.276288 0.470889 O\n0.223138 0.726211 0.972529 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Mn",
"H",
"O"
],
"chemical_system": "H-Mn-O",
"density": 3.5004522541053236,
"density_atomic": 0.09587932339668087,
"volume": 333.7528767032139,
"volume_molar": 6.280958758005246,
"formula_full": "Mn8 H8 O16",
"formula_reduced": "MnHO2",
"formula_anonymous": "ABC2",
"energy": -233.60655541,
"energy_per_atom": -7.3002048565625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -209.27055541,
"band_gap": 1.4247999999999998,
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"is_magnetic": true,
"total_magnetization": 32.004064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.893000Z",
"spacegroup": 19
},
{
"id": "mp-1016119",
"created_at": "2022-09-04T14:43:06.723891Z",
"structure_string": "Na4 Mn4 O8\n1.0\n2.886437 0.000000 0.000000\n0.000000 5.820770 0.000000\n0.000000 0.798141 11.455705\nNa Mn O\n4 4 8\ndirect\n0.000000 0.458243 0.491422 Na\n0.500000 0.502917 0.999112 Na\n0.500000 0.092438 0.249313 Na\n0.500000 0.927478 0.765245 Na\n0.000000 0.602659 0.257011 Mn\n0.000000 0.428921 0.732219 Mn\n0.500000 0.001473 0.007345 Mn\n0.500000 0.949610 0.513227 Mn\n0.500000 0.428912 0.335847 O\n0.500000 0.304047 0.826494 O\n0.000000 0.180053 0.075216 O\n0.000000 0.085863 0.601569 O\n0.500000 0.740124 0.164227 O\n0.500000 0.592961 0.642744 O\n0.000000 0.867177 0.408930 O\n0.000000 0.837129 0.930065 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 3.79356559021995,
"density_atomic": 0.08312959013292698,
"volume": 192.47057485084997,
"volume_molar": 7.244280586937091,
"formula_full": "Na4 Mn4 O8",
"formula_reduced": "NaMnO2",
"formula_anonymous": "ABC2",
"energy": -112.46145021,
"energy_per_atom": -7.028840638125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -100.29345021,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9960681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.097000Z",
"spacegroup": 6
},
{
"id": "mp-1016120",
"created_at": "2022-09-04T14:39:33.474613Z",
"structure_string": "K4 Mn4 O8\n1.0\n2.942781 0.000000 0.000000\n0.000000 6.360110 0.000000\n0.000000 0.000000 13.097460\nK Mn O\n4 4 8\ndirect\n0.750000 0.516411 0.637545 K\n0.750000 0.983589 0.137545 K\n0.250000 0.483589 0.362455 K\n0.250000 0.016411 0.862455 K\n0.750000 0.009278 0.601474 Mn\n0.250000 0.990722 0.398526 Mn\n0.250000 0.509278 0.898526 Mn\n0.750000 0.490722 0.101474 Mn\n0.250000 0.868545 0.671452 O\n0.750000 0.131455 0.328548 O\n0.750000 0.368545 0.828548 O\n0.250000 0.631455 0.171452 O\n0.250000 0.183674 0.546208 O\n0.750000 0.816326 0.453792 O\n0.250000 0.316326 0.046208 O\n0.750000 0.683674 0.953792 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Mn",
"O"
],
"chemical_system": "K-Mn-O",
"density": 3.4150031062781916,
"density_atomic": 0.06526950687905837,
"volume": 245.13744265982157,
"volume_molar": 9.226576157774215,
"formula_full": "K4 Mn4 O8",
"formula_reduced": "KMnO2",
"formula_anonymous": "ABC2",
"energy": -110.9767598,
"energy_per_atom": -6.9360474875,
"energy_above_hull": null,
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"energy_uncorrected": -98.8087598,
"band_gap": 1.4207,
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"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.018000Z",
"spacegroup": 62
},
{
"id": "mp-1016136",
"created_at": "2022-09-04T14:45:54.446731Z",
"structure_string": "Mn8 H8 O16\n1.0\n6.076320 0.000000 0.000000\n0.000000 6.101868 0.000000\n0.000000 0.000000 9.001652\nMn H O\n8 8 16\ndirect\n0.718907 0.250756 0.500533 Mn\n0.281093 0.750756 0.999467 Mn\n0.218907 0.249244 0.499467 Mn\n0.781093 0.749244 0.000533 Mn\n0.499847 0.029412 0.250327 Mn\n0.999847 0.470588 0.749673 Mn\n0.500153 0.529412 0.249673 Mn\n0.000153 0.970588 0.750327 Mn\n0.544504 0.170633 0.989063 H\n0.955496 0.829367 0.489063 H\n0.074201 0.285117 0.239465 H\n0.425799 0.714883 0.739465 H\n0.455496 0.670633 0.510937 H\n0.044504 0.329367 0.010937 H\n0.925799 0.785117 0.260535 H\n0.574201 0.214883 0.760535 H\n0.470779 0.054025 0.471223 O\n0.028958 0.477232 0.970340 O\n0.471042 0.522768 0.470340 O\n0.029221 0.945975 0.971223 O\n0.695911 0.277135 0.278569 O\n0.274629 0.727871 0.777595 O\n0.225371 0.272129 0.277595 O\n0.804089 0.722865 0.778569 O\n0.529221 0.554025 0.028777 O\n0.971042 0.977232 0.529660 O\n0.528958 0.022768 0.029660 O\n0.970779 0.445975 0.528777 O\n0.774629 0.772129 0.222405 O\n0.195911 0.222865 0.721431 O\n0.304089 0.777135 0.221431 O\n0.725371 0.227871 0.722405 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Mn",
"H",
"O"
],
"chemical_system": "H-Mn-O",
"density": 3.500447036972174,
"density_atomic": 0.09587918049651822,
"volume": 333.7533741348786,
"volume_molar": 6.280968119266195,
"formula_full": "Mn8 H8 O16",
"formula_reduced": "MnHO2",
"formula_anonymous": "ABC2",
"energy": -218.17403436,
"energy_per_atom": -6.81793857375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -193.83803436,
"band_gap": 1.3888000000000005,
"is_gap_direct": true,
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"total_magnetization": 1.01e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.178000Z",
"spacegroup": 92
},
{
"id": "mp-1016144",
"created_at": "2022-09-04T14:39:34.434830Z",
"structure_string": "Mg1 Mn3 O6\n1.0\n1.477725 7.020389 0.000000\n-1.477725 7.020389 0.000000\n0.000000 0.487441 5.141983\nMg Mn O\n1 3 6\ndirect\n0.191202 0.191202 0.940337 Mg\n0.990371 0.990371 0.999322 Mn\n0.349285 0.349285 0.533342 Mn\n0.649975 0.649975 0.457463 Mn\n0.091415 0.091415 0.663256 O\n0.911676 0.911676 0.346346 O\n0.423653 0.423653 0.859437 O\n0.582450 0.582450 0.115468 O\n0.227642 0.227642 0.297749 O\n0.760645 0.760645 0.717837 O\n",
"nsites": 10,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.43766535314218,
"density_atomic": 0.09373128479874886,
"volume": 106.68796465844969,
"volume_molar": 6.424899405710893,
"formula_full": "Mg1 Mn3 O6",
"formula_reduced": "MgMn3O6",
"formula_anonymous": "AB3C6",
"energy": -79.85580803,
"energy_per_atom": -7.985580803,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:23.695000Z",
"spacegroup": 8
},
{
"id": "mp-1016145",
"created_at": "2022-09-04T14:39:45.726535Z",
"structure_string": "Ca1 Mn3 O6\n1.0\n1.480994 6.985486 0.000000\n-1.480994 6.985486 0.000000\n0.000000 0.162498 5.726838\nCa Mn O\n1 3 6\ndirect\n0.798834 0.798834 0.917608 Ca\n0.019380 0.019380 0.055886 Mn\n0.339296 0.339296 0.424806 Mn\n0.642389 0.642389 0.536232 Mn\n0.587493 0.587493 0.905169 O\n0.419047 0.419047 0.121893 O\n0.083398 0.083398 0.381463 O\n0.896410 0.896410 0.584652 O\n0.231804 0.231804 0.665765 O\n0.767263 0.767263 0.292867 O\n",
"nsites": 10,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.2165758582993185,
"density_atomic": 0.08439275811114412,
"volume": 118.49357958925972,
"volume_molar": 7.1358501544278505,
"formula_full": "Ca1 Mn3 O6",
"formula_reduced": "CaMn3O6",
"formula_anonymous": "AB3C6",
"energy": -80.50008720000001,
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"updated_at": "2021-11-28T01:34:38.574000Z",
"spacegroup": 8
},
{
"id": "mp-1016146",
"created_at": "2022-09-04T14:42:03.224319Z",
"structure_string": "Mg4 Mn16 O32\n1.0\n6.038536 0.000000 0.000000\n0.000000 9.417337 0.000000\n0.000000 9.112047 10.615132\nMg Mn O\n4 16 32\ndirect\n0.631193 0.176607 0.089476 Mg\n0.868807 0.176607 0.589476 Mg\n0.131193 0.823393 0.410524 Mg\n0.368807 0.823393 0.910524 Mg\n0.634450 0.472485 0.106266 Mn\n0.134115 0.452972 0.112914 Mn\n0.617112 0.814852 0.590771 Mn\n0.112750 0.819925 0.603348 Mn\n0.117112 0.185148 0.909229 Mn\n0.612750 0.180075 0.896652 Mn\n0.134450 0.527515 0.393734 Mn\n0.634115 0.547028 0.387086 Mn\n0.865550 0.472485 0.606266 Mn\n0.365885 0.452972 0.612914 Mn\n0.882888 0.814852 0.090771 Mn\n0.387250 0.819925 0.103348 Mn\n0.887250 0.180075 0.396652 Mn\n0.382888 0.185148 0.409229 Mn\n0.865885 0.547028 0.887086 Mn\n0.365550 0.527515 0.893734 Mn\n0.893219 0.394147 0.390926 O\n0.383364 0.408261 0.389368 O\n0.853712 0.266158 0.782135 O\n0.362342 0.253177 0.791894 O\n0.862342 0.746823 0.708106 O\n0.353712 0.733842 0.717865 O\n0.883364 0.591739 0.110632 O\n0.393219 0.605853 0.109074 O\n0.116636 0.408261 0.889368 O\n0.606781 0.394147 0.890926 O\n0.137658 0.253177 0.291894 O\n0.646288 0.266158 0.282135 O\n0.637658 0.746823 0.208106 O\n0.146288 0.733842 0.217865 O\n0.616636 0.591739 0.610632 O\n0.106781 0.605853 0.609074 O\n0.650195 0.354898 0.574607 O\n0.100716 0.344081 0.587291 O\n0.145318 0.921114 0.974297 O\n0.595014 0.927435 0.957967 O\n0.150195 0.645102 0.925393 O\n0.600716 0.655919 0.912709 O\n0.645318 0.078886 0.525703 O\n0.095014 0.072565 0.542033 O\n0.849805 0.354898 0.074607 O\n0.399284 0.344081 0.087291 O\n0.904986 0.927435 0.457967 O\n0.354682 0.921114 0.474297 O\n0.899284 0.655919 0.412709 O\n0.349805 0.645102 0.425393 O\n0.854682 0.078886 0.025703 O\n0.404986 0.072565 0.042033 O\n",
"nsites": 52,
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"elements": [
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],
"chemical_system": "Mg-Mn-O",
"density": 4.093813040531621,
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"volume": 603.6499524475405,
"volume_molar": 6.990894198858452,
"formula_full": "Mg4 Mn16 O32",
"formula_reduced": "MgMn4O8",
"formula_anonymous": "AB4C8",
"energy": -417.32531427,
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"updated_at": "2021-11-28T01:35:37.370000Z",
"spacegroup": 14
},
{
"id": "mp-1016152",
"created_at": "2022-09-04T14:43:48.957041Z",
"structure_string": "Na4 Mn4 O8\n1.0\n2.900391 0.000000 0.000000\n0.000000 5.697427 0.000000\n0.000000 0.000000 11.499718\nNa Mn O\n4 4 8\ndirect\n0.250000 0.030632 0.624937 Na\n0.250000 0.469368 0.124937 Na\n0.750000 0.969368 0.375063 Na\n0.750000 0.530632 0.875063 Na\n0.250000 0.525015 0.619937 Mn\n0.750000 0.474985 0.380063 Mn\n0.750000 0.025015 0.880063 Mn\n0.250000 0.974985 0.119937 Mn\n0.750000 0.345822 0.690807 O\n0.250000 0.654178 0.309193 O\n0.250000 0.845822 0.809193 O\n0.750000 0.154178 0.190807 O\n0.750000 0.714155 0.552409 O\n0.250000 0.285845 0.447591 O\n0.750000 0.785845 0.052409 O\n0.250000 0.214155 0.947591 O\n",
"nsites": 16,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 3.842283731986224,
"density_atomic": 0.08419716602182399,
"volume": 190.03014894649522,
"volume_molar": 7.15242690999725,
"formula_full": "Na4 Mn4 O8",
"formula_reduced": "NaMnO2",
"formula_anonymous": "ABC2",
"energy": -112.68643602,
"energy_per_atom": -7.04290225125,
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"band_gap": 1.2593,
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"updated_at": "2021-11-28T01:36:24.469000Z",
"spacegroup": 62
},
{
"id": "mp-1016153",
"created_at": "2022-09-04T14:46:20.936449Z",
"structure_string": "K2 Mn16 O32\n1.0\n9.993496 0.000000 0.000000\n0.000000 9.993496 0.000000\n0.000000 0.000000 5.897791\nK Mn O\n2 16 32\ndirect\n0.500000 0.000000 0.873517 K\n0.000000 0.500000 0.126483 K\n0.832814 0.148384 0.375072 Mn\n0.834751 0.150183 0.875008 Mn\n0.648384 0.667186 0.375072 Mn\n0.650183 0.665249 0.875008 Mn\n0.349817 0.334751 0.875008 Mn\n0.351616 0.332814 0.375072 Mn\n0.165249 0.849817 0.875008 Mn\n0.167186 0.851616 0.375072 Mn\n0.334751 0.650183 0.124992 Mn\n0.332814 0.648384 0.624928 Mn\n0.150183 0.165249 0.124992 Mn\n0.148384 0.167186 0.624928 Mn\n0.849817 0.834751 0.124992 Mn\n0.851616 0.832814 0.624928 Mn\n0.665249 0.349817 0.124992 Mn\n0.667186 0.351616 0.624928 Mn\n0.042935 0.834822 0.126025 O\n0.043608 0.836219 0.625003 O\n0.334822 0.457065 0.126025 O\n0.336219 0.456392 0.625003 O\n0.665178 0.542935 0.126025 O\n0.663781 0.543608 0.625003 O\n0.957065 0.165178 0.126025 O\n0.956392 0.163781 0.625003 O\n0.542935 0.334822 0.873975 O\n0.543608 0.336219 0.374997 O\n0.834822 0.957065 0.873975 O\n0.836219 0.956392 0.374997 O\n0.163781 0.043608 0.374997 O\n0.165178 0.042935 0.873975 O\n0.456392 0.663781 0.374997 O\n0.457065 0.665178 0.873975 O\n0.203549 0.656374 0.372567 O\n0.203341 0.654762 0.877927 O\n0.154762 0.296659 0.877927 O\n0.156374 0.296451 0.372567 O\n0.796659 0.345238 0.877927 O\n0.796451 0.343626 0.372567 O\n0.843626 0.703549 0.372567 O\n0.845238 0.703341 0.877927 O\n0.703341 0.154762 0.122073 O\n0.703549 0.156374 0.627433 O\n0.654762 0.796659 0.122073 O\n0.656374 0.796451 0.627433 O\n0.296659 0.845238 0.122073 O\n0.296451 0.843626 0.627433 O\n0.345238 0.203341 0.122073 O\n0.343626 0.203549 0.627433 O\n",
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"elements": [
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],
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"volume": 589.0121648351693,
"volume_molar": 7.094228331979424,
"formula_full": "K2 Mn16 O32",
"formula_reduced": "KMn8O16",
"formula_anonymous": "AB8C16",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:26.052000Z",
"spacegroup": 85
},
{
"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,
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"elements": [
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"Mn",
"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-1016155",
"created_at": "2022-09-04T14:40:27.316227Z",
"structure_string": "Na1 Mn4 O8\n1.0\n2.913136 5.178300 0.000000\n-2.913136 5.178300 0.000000\n0.000000 3.445912 5.764413\nNa Mn O\n1 4 8\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.221811 0.221811 0.829274 O\n0.215940 0.723237 0.832285 O\n0.744809 0.744809 0.818009 O\n0.723237 0.215940 0.832285 O\n0.255191 0.255191 0.181991 O\n0.276763 0.784060 0.167715 O\n0.778189 0.778189 0.170726 O\n0.784060 0.276763 0.167715 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Mn-Na-O",
"density": 3.5398279298519584,
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"volume": 173.91340257748132,
"volume_molar": 8.056392233631842,
"formula_full": "Na1 Mn4 O8",
"formula_reduced": "NaMn4O8",
"formula_anonymous": "AB4C8",
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"updated_at": "2021-11-28T01:34:56.815000Z",
"spacegroup": 12
}
]
}