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{
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"results": [
{
"id": "mp-1003485",
"created_at": "2022-09-04T14:46:10.007590Z",
"structure_string": "Mg2 Mn3 O6\n1.0\n1.473363 7.859291 0.000000\n-1.473363 7.859291 0.000000\n0.000000 1.090217 5.356398\nMg Mn O\n2 3 6\ndirect\n0.175917 0.175917 0.412309 Mg\n0.824083 0.824083 0.587691 Mg\n0.000000 0.000000 0.500000 Mn\n0.646524 0.646524 0.913720 Mn\n0.353476 0.353476 0.086280 Mn\n0.407886 0.407886 0.412767 O\n0.592114 0.592114 0.587233 O\n0.899518 0.899518 0.864652 O\n0.100482 0.100482 0.135348 O\n0.769700 0.769700 0.260604 O\n0.230300 0.230300 0.739396 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"Mn",
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],
"chemical_system": "Mg-Mn-O",
"density": 4.14192534251332,
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"formula_full": "Mg2 Mn3 O6",
"formula_reduced": "Mg2Mn3O6",
"formula_anonymous": "A2B3C6",
"energy": -85.72089761000001,
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"updated_at": "2021-11-28T01:37:25.245000Z",
"spacegroup": 12
},
{
"id": "mp-1003486",
"created_at": "2022-09-04T14:44:53.201812Z",
"structure_string": "Ca4 Mn4 O8\n1.0\n0.000000 4.668484 4.668484\n4.668484 0.000000 4.668484\n4.668484 4.668484 0.000000\nCa Mn O\n4 4 8\ndirect\n0.125000 0.125000 0.125000 Ca\n0.125000 0.125000 0.625000 Ca\n0.125000 0.625000 0.125000 Ca\n0.625000 0.125000 0.125000 Ca\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.625000 Mn\n0.378984 0.378984 0.378984 O\n0.863049 0.378984 0.378984 O\n0.378984 0.863049 0.378984 O\n0.378984 0.378984 0.863049 O\n0.386951 0.871016 0.871016 O\n0.871016 0.871016 0.871016 O\n0.871016 0.871016 0.386951 O\n0.871016 0.386951 0.871016 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.145777131013368,
"density_atomic": 0.07862530856508729,
"volume": 203.49681663576487,
"volume_molar": 7.659290462453036,
"formula_full": "Ca4 Mn4 O8",
"formula_reduced": "CaMnO2",
"formula_anonymous": "ABC2",
"energy": -126.13231782,
"energy_per_atom": -7.88326986375,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:52.174000Z",
"spacegroup": 227
},
{
"id": "mp-1003545",
"created_at": "2022-09-04T14:46:08.680487Z",
"structure_string": "Mg1 Mn4 O8\n1.0\n-5.279668 0.000000 0.000000\n1.807911 5.531635 0.000000\n-0.045743 -2.897729 -5.226537\nMg Mn O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.958058 0.498651 0.242809 Mn\n0.002198 0.994056 0.753744 Mn\n0.041942 0.501349 0.757191 Mn\n0.997802 0.005944 0.246256 Mn\n0.781048 0.000695 0.365121 O\n0.795579 0.073535 0.835022 O\n0.819244 0.480827 0.892899 O\n0.784266 0.474816 0.403018 O\n0.180756 0.519173 0.107101 O\n0.215734 0.525184 0.596982 O\n0.218952 0.999305 0.634879 O\n0.204421 0.926465 0.164978 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.047427010928092,
"density_atomic": 0.08516657718807144,
"volume": 152.64203903947427,
"volume_molar": 7.071014192224071,
"formula_full": "Mg1 Mn4 O8",
"formula_reduced": "MgMn4O8",
"formula_anonymous": "AB4C8",
"energy": -52.64077282,
"energy_per_atom": -4.049290216923077,
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"energy_uncorrected": -40.47277282,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.357000Z",
"spacegroup": 2
},
{
"id": "mp-1003548",
"created_at": "2022-09-04T14:39:31.416527Z",
"structure_string": "Ca4 Mn8 O16\n1.0\n2.828180 5.463193 0.000000\n-2.828180 5.463193 0.000000\n0.000000 0.095629 11.744951\nCa Mn O\n4 8 16\ndirect\n0.210558 0.789442 0.500000 Ca\n0.271506 0.728494 0.000000 Ca\n0.757370 0.736201 0.248549 Ca\n0.263799 0.242630 0.751451 Ca\n0.476403 0.461795 0.272898 Mn\n0.025104 0.026117 0.231207 Mn\n0.538205 0.523597 0.727102 Mn\n0.973883 0.974896 0.768793 Mn\n0.519049 0.036097 0.019369 Mn\n0.963903 0.480951 0.980631 Mn\n0.526852 0.026712 0.516124 Mn\n0.973288 0.473148 0.483876 Mn\n0.350672 0.823957 0.320873 O\n0.837746 0.341569 0.326644 O\n0.334330 0.844331 0.819817 O\n0.856468 0.334921 0.821409 O\n0.647099 0.678261 0.070720 O\n0.156861 0.150591 0.072429 O\n0.640186 0.667671 0.572109 O\n0.173305 0.156417 0.573675 O\n0.665079 0.143532 0.178591 O\n0.155669 0.665670 0.180183 O\n0.658431 0.162254 0.673356 O\n0.176043 0.649328 0.679127 O\n0.332329 0.359814 0.427891 O\n0.843583 0.826695 0.426325 O\n0.321739 0.352901 0.929280 O\n0.849409 0.843139 0.927571 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 3.9155251261724415,
"density_atomic": 0.07714774502175291,
"volume": 362.93996658107113,
"volume_molar": 7.805984164931809,
"formula_full": "Ca4 Mn8 O16",
"formula_reduced": "CaMn2O4",
"formula_anonymous": "AB2C4",
"energy": -226.86755955,
"energy_per_atom": -8.102412841071429,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -202.53155955,
"band_gap": 1.6466,
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"is_magnetic": true,
"total_magnetization": 31.9989681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.653000Z",
"spacegroup": 5
},
{
"id": "mp-1003549",
"created_at": "2022-09-04T14:41:45.231522Z",
"structure_string": "Li1 Mn16 O32\n1.0\n5.879652 0.000000 0.000000\n0.000000 9.907570 0.000000\n0.000000 0.038440 9.958504\nLi Mn O\n1 16 32\ndirect\n0.000000 0.489122 0.421577 Li\n0.749311 0.167451 0.348110 Mn\n0.250689 0.167451 0.348110 Mn\n0.749383 0.348527 0.831093 Mn\n0.250617 0.348527 0.831093 Mn\n0.250933 0.650518 0.162988 Mn\n0.749067 0.650518 0.162988 Mn\n0.250311 0.833763 0.648685 Mn\n0.749689 0.833763 0.648685 Mn\n0.500000 0.666691 0.846286 Mn\n0.000000 0.666612 0.847020 Mn\n0.500000 0.847376 0.332180 Mn\n0.000000 0.848617 0.333100 Mn\n0.500000 0.151966 0.664492 Mn\n0.000000 0.151506 0.664545 Mn\n0.500000 0.332123 0.148878 Mn\n0.000000 0.331525 0.146089 Mn\n0.500000 0.957519 0.661264 O\n0.000000 0.957376 0.661045 O\n0.500000 0.665139 0.039743 O\n0.000000 0.664952 0.040062 O\n0.500000 0.334868 0.954241 O\n0.000000 0.334321 0.953768 O\n0.500000 0.041807 0.337798 O\n0.000000 0.042537 0.337981 O\n0.249199 0.456140 0.162381 O\n0.750801 0.456140 0.162381 O\n0.250117 0.169631 0.541733 O\n0.749883 0.169631 0.541733 O\n0.750003 0.830150 0.456225 O\n0.249997 0.830150 0.456225 O\n0.750091 0.542984 0.831987 O\n0.249909 0.542984 0.831987 O\n0.750331 0.795704 0.840980 O\n0.249669 0.795704 0.840980 O\n0.248892 0.842378 0.203605 O\n0.751108 0.842378 0.203605 O\n0.249746 0.203168 0.154910 O\n0.750254 0.203168 0.154910 O\n0.750096 0.156043 0.792994 O\n0.249904 0.156043 0.792994 O\n0.500000 0.298577 0.340867 O\n0.000000 0.303850 0.342115 O\n0.500000 0.345177 0.702111 O\n0.000000 0.345666 0.700553 O\n0.500000 0.704285 0.653632 O\n0.000000 0.702964 0.652941 O\n0.500000 0.650737 0.291291 O\n0.000000 0.647723 0.295351 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.0014906858035895,
"density_atomic": 0.08446624859690605,
"volume": 580.1133685223809,
"volume_molar": 7.1296415551010845,
"formula_full": "Li1 Mn16 O32",
"formula_reduced": "LiMn16O32",
"formula_anonymous": "AB16C32",
"energy": -396.85114848000006,
"energy_per_atom": -8.099003030204083,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -348.17914848,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 48.9943181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.845000Z",
"spacegroup": 6
},
{
"id": "mp-10036",
"created_at": "2022-09-04T14:47:07.732303Z",
"structure_string": "Ce3 Al1 C1\n1.0\n4.934859 0.000000 0.000000\n0.000000 4.934859 0.000000\n0.000000 0.000000 4.934859\nCe Al C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Al",
"C"
],
"chemical_system": "Al-C-Ce",
"density": 6.346866213799777,
"density_atomic": 0.041605022296863414,
"volume": 120.17779883216042,
"volume_molar": 14.474552415884673,
"formula_full": "Ce3 Al1 C1",
"formula_reduced": "Ce3AlC",
"formula_anonymous": "ABC3",
"energy": -31.92253815,
"energy_per_atom": -6.38450763,
"energy_above_hull": null,
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"energy_uncorrected": -31.92253815,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:52.733000Z",
"spacegroup": 221
},
{
"id": "mp-1003635",
"created_at": "2022-09-04T14:42:05.100468Z",
"structure_string": "Na1 Mn16 O32\n1.0\n9.937584 0.000000 0.000000\n0.000000 9.937584 0.000000\n0.000000 0.000000 5.879491\nNa Mn O\n1 16 32\ndirect\n0.500000 0.500000 0.000000 Na\n0.349385 0.166251 0.250664 Mn\n0.349385 0.166251 0.749336 Mn\n0.833749 0.349385 0.250664 Mn\n0.833749 0.349385 0.749336 Mn\n0.166251 0.650615 0.749336 Mn\n0.166251 0.650615 0.250664 Mn\n0.650615 0.833749 0.749336 Mn\n0.650615 0.833749 0.250664 Mn\n0.848125 0.666989 0.500000 Mn\n0.849152 0.666852 0.000000 Mn\n0.333011 0.848125 0.500000 Mn\n0.333148 0.849152 0.000000 Mn\n0.666989 0.151875 0.500000 Mn\n0.666852 0.150848 0.000000 Mn\n0.151875 0.333011 0.500000 Mn\n0.150848 0.333148 0.000000 Mn\n0.662551 0.957805 0.500000 O\n0.662584 0.957513 0.000000 O\n0.042195 0.662551 0.500000 O\n0.042487 0.662584 0.000000 O\n0.957805 0.337449 0.500000 O\n0.957513 0.337416 0.000000 O\n0.337449 0.042195 0.500000 O\n0.337416 0.042487 0.000000 O\n0.167945 0.456843 0.750175 O\n0.167945 0.456843 0.249825 O\n0.543157 0.167945 0.750175 O\n0.543157 0.167945 0.249825 O\n0.456843 0.832055 0.249825 O\n0.456843 0.832055 0.750175 O\n0.832055 0.543157 0.249825 O\n0.832055 0.543157 0.750175 O\n0.843021 0.795692 0.249631 O\n0.843021 0.795692 0.750369 O\n0.204308 0.843021 0.750369 O\n0.204308 0.843021 0.249631 O\n0.156979 0.204308 0.750369 O\n0.156979 0.204308 0.249631 O\n0.795692 0.156979 0.249631 O\n0.795692 0.156979 0.750369 O\n0.345197 0.295856 0.500000 O\n0.346392 0.298307 0.000000 O\n0.704144 0.345197 0.500000 O\n0.701693 0.346392 0.000000 O\n0.654803 0.704144 0.500000 O\n0.653608 0.701693 0.000000 O\n0.295856 0.654803 0.500000 O\n0.298307 0.653608 0.000000 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 4.043810453139657,
"density_atomic": 0.08439072633395744,
"volume": 580.6325188634288,
"volume_molar": 7.1360219559773945,
"formula_full": "Na1 Mn16 O32",
"formula_reduced": "NaMn16O32",
"formula_anonymous": "AB16C32",
"energy": -396.53067297,
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"updated_at": "2021-11-28T01:35:33.963000Z",
"spacegroup": 83
},
{
"id": "mp-1003636",
"created_at": "2022-09-04T14:39:58.853145Z",
"structure_string": "Na4 Mn16 O32\n1.0\n5.950225 0.000000 0.000000\n0.000000 9.795181 0.000000\n0.000000 9.544588 10.163114\nNa Mn O\n4 16 32\ndirect\n0.631239 0.600742 0.162802 Na\n0.868761 0.600742 0.662802 Na\n0.131239 0.399258 0.337198 Na\n0.368761 0.399258 0.837198 Na\n0.623662 0.982339 0.100918 Mn\n0.125853 0.972902 0.104548 Mn\n0.625671 0.316239 0.586674 Mn\n0.125368 0.316727 0.590247 Mn\n0.125671 0.683761 0.913326 Mn\n0.625368 0.683273 0.909753 Mn\n0.123662 0.017661 0.399082 Mn\n0.625853 0.027098 0.395452 Mn\n0.876338 0.982339 0.600918 Mn\n0.374147 0.972902 0.604548 Mn\n0.874329 0.316239 0.086674 Mn\n0.374632 0.316727 0.090247 Mn\n0.874632 0.683273 0.409753 Mn\n0.374329 0.683761 0.413326 Mn\n0.874147 0.027098 0.895452 Mn\n0.376338 0.017661 0.899082 Mn\n0.875960 0.887224 0.402446 O\n0.372569 0.892358 0.398937 O\n0.876251 0.774280 0.791301 O\n0.374076 0.769958 0.792805 O\n0.874076 0.230042 0.707195 O\n0.376251 0.225720 0.708699 O\n0.872569 0.107642 0.101063 O\n0.375960 0.112776 0.097554 O\n0.127431 0.892358 0.898937 O\n0.624040 0.887224 0.902446 O\n0.125924 0.769958 0.292805 O\n0.623749 0.774280 0.291301 O\n0.625924 0.230042 0.207195 O\n0.123749 0.225720 0.208699 O\n0.627431 0.107642 0.601063 O\n0.124040 0.112776 0.597554 O\n0.634347 0.859242 0.587307 O\n0.113777 0.851779 0.590405 O\n0.128001 0.436099 0.961173 O\n0.621295 0.438104 0.958885 O\n0.134347 0.140758 0.912693 O\n0.613777 0.148221 0.909595 O\n0.628001 0.563901 0.538827 O\n0.121295 0.561896 0.541115 O\n0.865653 0.859242 0.087307 O\n0.386223 0.851779 0.090405 O\n0.878705 0.438104 0.458885 O\n0.371999 0.436099 0.461173 O\n0.886223 0.148221 0.409595 O\n0.365653 0.140758 0.412693 O\n0.871999 0.563901 0.038827 O\n0.378705 0.561896 0.041115 O\n",
"nsites": 52,
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"elements": [
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"density": 4.157215559155629,
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"volume": 592.3421685108818,
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"formula_full": "Na4 Mn16 O32",
"formula_reduced": "NaMn4O8",
"formula_anonymous": "AB4C8",
"energy": -409.64985356,
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"updated_at": "2021-11-28T01:34:43.730000Z",
"spacegroup": 14
},
{
"id": "mp-1003637",
"created_at": "2022-09-04T14:42:09.374437Z",
"structure_string": "Li1 Mn3 O6\n1.0\n1.459178 6.966126 0.000000\n-1.459178 6.966126 0.000000\n0.000000 0.042892 5.027568\nLi Mn O\n1 3 6\ndirect\n0.793493 0.793493 0.071649 Li\n0.002855 0.002855 0.002954 Mn\n0.342647 0.342647 0.545164 Mn\n0.653981 0.653981 0.469988 Mn\n0.574074 0.574074 0.159490 O\n0.422881 0.422881 0.860601 O\n0.094422 0.094422 0.645908 O\n0.899585 0.899585 0.354224 O\n0.233569 0.233569 0.297110 O\n0.767069 0.767069 0.706574 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.350042690634552,
"density_atomic": 0.09783910073218957,
"volume": 102.20862543874495,
"volume_molar": 6.155147292782388,
"formula_full": "Li1 Mn3 O6",
"formula_reduced": "LiMn3O6",
"formula_anonymous": "AB3C6",
"energy": -78.76754779000001,
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"updated_at": "2021-11-28T01:35:40.072000Z",
"spacegroup": 8
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{
"id": "mp-1003638",
"created_at": "2022-09-04T14:41:54.421446Z",
"structure_string": "Na2 Mn16 O32\n1.0\n0.000084 -0.000940 -5.908482\n-9.912860 -0.001390 0.000002\n-0.087932 9.994787 0.001711\nNa Mn O\n2 16 32\ndirect\n0.249499 0.492781 0.501231 Na\n0.500897 0.992756 0.001256 Na\n0.499687 0.341508 0.835620 Mn\n0.998260 0.340504 0.835888 Mn\n0.501785 0.825517 0.650276 Mn\n0.000155 0.825231 0.651215 Mn\n0.000187 0.160234 0.350634 Mn\n0.501560 0.159812 0.351373 Mn\n0.998090 0.645448 0.166254 Mn\n0.499720 0.644100 0.166597 Mn\n0.751179 0.840696 0.335298 Mn\n0.249910 0.841926 0.335505 Mn\n0.749535 0.324620 0.151044 Mn\n0.248564 0.324899 0.149993 Mn\n0.749282 0.660834 0.850756 Mn\n0.248935 0.660312 0.851698 Mn\n0.751623 0.145009 0.666357 Mn\n0.250577 0.144034 0.666376 Mn\n0.747841 0.664855 0.043639 O\n0.249272 0.664395 0.044186 O\n0.751077 0.035356 0.340133 O\n0.250995 0.035787 0.339624 O\n0.751376 0.950260 0.661731 O\n0.251175 0.949824 0.662406 O\n0.747899 0.320775 0.958189 O\n0.249217 0.321210 0.957673 O\n0.001822 0.163953 0.543623 O\n0.500958 0.163372 0.543953 O\n0.998476 0.535166 0.840388 O\n0.498806 0.535522 0.839598 O\n0.499006 0.450098 0.162286 O\n0.998485 0.450561 0.161310 O\n0.500792 0.822162 0.457780 O\n0.001428 0.821553 0.458161 O\n0.499589 0.841184 0.204703 O\n0.000252 0.841136 0.207785 O\n0.999817 0.194632 0.158632 O\n0.500665 0.191421 0.157560 O\n0.000332 0.145342 0.794405 O\n0.499442 0.144909 0.797419 O\n0.500637 0.793529 0.844429 O\n0.000131 0.790551 0.843391 O\n0.749789 0.339370 0.707037 O\n0.250847 0.340051 0.704095 O\n0.749890 0.695229 0.658236 O\n0.249782 0.692585 0.657207 O\n0.749813 0.646912 0.295188 O\n0.250946 0.646072 0.297943 O\n0.749968 0.289893 0.343851 O\n0.250026 0.292321 0.344751 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 4.076125599374492,
"density_atomic": 0.08541242407806,
"volume": 585.3949298325039,
"volume_molar": 7.050661335283324,
"formula_full": "Na2 Mn16 O32",
"formula_reduced": "NaMn8O16",
"formula_anonymous": "AB8C16",
"energy": -401.42450964,
"energy_per_atom": -8.0284901928,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.75250964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.0036358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.794000Z",
"spacegroup": 13
},
{
"id": "mp-1003639",
"created_at": "2022-09-04T14:46:56.642949Z",
"structure_string": "Ca12 Mn16 O32\n1.0\n6.095209 0.000000 0.000000\n0.000000 11.275716 0.000000\n0.000000 0.196352 11.725269\nCa Mn O\n12 16 32\ndirect\n0.000510 0.017506 0.237378 Ca\n0.989203 0.508945 0.238689 Ca\n0.999490 0.017506 0.737378 Ca\n0.010797 0.508945 0.738689 Ca\n0.490096 0.005534 0.237378 Ca\n0.504434 0.520947 0.238040 Ca\n0.509904 0.005534 0.737378 Ca\n0.495566 0.520947 0.738040 Ca\n0.256079 0.240902 0.517959 Ca\n0.237564 0.738431 0.016285 Ca\n0.762436 0.738431 0.516285 Ca\n0.743921 0.240902 0.017959 Ca\n0.990079 0.766833 0.268929 Mn\n0.984513 0.268951 0.292688 Mn\n0.009921 0.766833 0.768929 Mn\n0.015487 0.268951 0.792688 Mn\n0.480860 0.767789 0.294752 Mn\n0.486350 0.267592 0.268527 Mn\n0.519140 0.767789 0.794752 Mn\n0.513650 0.267592 0.768527 Mn\n0.758620 0.962348 0.002661 Mn\n0.753694 0.515140 0.975708 Mn\n0.740763 0.029489 0.471044 Mn\n0.740865 0.447795 0.513060 Mn\n0.259237 0.029489 0.971044 Mn\n0.259135 0.447795 0.013060 Mn\n0.241380 0.962348 0.502661 Mn\n0.246306 0.515140 0.475708 Mn\n0.224959 0.640917 0.309956 O\n0.255865 0.155646 0.313401 O\n0.240846 0.657442 0.817942 O\n0.279123 0.144946 0.816221 O\n0.759154 0.657442 0.317942 O\n0.720877 0.144946 0.316221 O\n0.775041 0.640917 0.809956 O\n0.744135 0.155646 0.813401 O\n0.997412 0.582023 0.060093 O\n0.976690 0.081024 0.053899 O\n0.002588 0.582023 0.560093 O\n0.023310 0.081024 0.553899 O\n0.502418 0.584578 0.053198 O\n0.536377 0.076841 0.061195 O\n0.497582 0.584578 0.553198 O\n0.463623 0.076841 0.561195 O\n0.762349 0.868980 0.196171 O\n0.730026 0.354867 0.194685 O\n0.771202 0.854835 0.691485 O\n0.736517 0.368072 0.686761 O\n0.228798 0.854835 0.191485 O\n0.263483 0.368072 0.186761 O\n0.237651 0.868980 0.696171 O\n0.269974 0.354867 0.694685 O\n0.999694 0.889985 0.415529 O\n0.020839 0.394090 0.421103 O\n0.000306 0.889985 0.915529 O\n0.979161 0.394090 0.921103 O\n0.494353 0.891462 0.422930 O\n0.467074 0.395717 0.412435 O\n0.505647 0.891462 0.922930 O\n0.532926 0.395717 0.912435 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 3.8572884500407056,
"density_atomic": 0.0744553148869775,
"volume": 805.8524779739292,
"volume_molar": 8.088261756923004,
"formula_full": "Ca12 Mn16 O32",
"formula_reduced": "Ca3Mn4O8",
"formula_anonymous": "A3B4C8",
"energy": -473.45581564,
"energy_per_atom": -7.890930260666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -424.78381564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 71.9959045,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.952000Z",
"spacegroup": 7
},
{
"id": "mp-1003641",
"created_at": "2022-09-04T14:42:59.216850Z",
"structure_string": "Mg8 Mn16 O32\n1.0\n5.691713 0.000000 0.000000\n0.000000 11.270925 0.000000\n0.000000 10.715773 11.623513\nMg Mn O\n8 16 32\ndirect\n0.113620 0.388317 0.174142 Mg\n0.388969 0.745343 0.075301 Mg\n0.388969 0.254657 0.424699 Mg\n0.113620 0.611683 0.325858 Mg\n0.611031 0.745343 0.575301 Mg\n0.886380 0.388317 0.674142 Mg\n0.886380 0.611683 0.825858 Mg\n0.611031 0.254657 0.924699 Mg\n0.877212 0.729752 0.936856 Mn\n0.380634 0.692897 0.931873 Mn\n0.872869 0.913683 0.140560 Mn\n0.379352 0.917124 0.149960 Mn\n0.379352 0.082876 0.350040 Mn\n0.872869 0.086317 0.359440 Mn\n0.380634 0.307103 0.568127 Mn\n0.877212 0.270248 0.563144 Mn\n0.122788 0.729752 0.436856 Mn\n0.619366 0.692897 0.431873 Mn\n0.127131 0.913683 0.640560 Mn\n0.620648 0.917124 0.649960 Mn\n0.127131 0.086317 0.859440 Mn\n0.620648 0.082876 0.850040 Mn\n0.122788 0.270248 0.063144 Mn\n0.619366 0.307103 0.068127 Mn\n0.113328 0.267760 0.658905 O\n0.645652 0.266027 0.660141 O\n0.118330 0.952761 0.382009 O\n0.632401 0.931862 0.400050 O\n0.118330 0.047239 0.117991 O\n0.632401 0.068138 0.099950 O\n0.113328 0.732240 0.841095 O\n0.645652 0.733973 0.839859 O\n0.354348 0.266027 0.160141 O\n0.886672 0.267760 0.158905 O\n0.367599 0.931862 0.900050 O\n0.881670 0.952761 0.882009 O\n0.881670 0.047239 0.617991 O\n0.367599 0.068138 0.599950 O\n0.886672 0.732240 0.341095 O\n0.354348 0.733973 0.339859 O\n0.850882 0.621759 0.552074 O\n0.385111 0.637493 0.540654 O\n0.386468 0.807119 0.637802 O\n0.858174 0.780331 0.656050 O\n0.385111 0.362507 0.959346 O\n0.850882 0.378241 0.947926 O\n0.858174 0.219669 0.843950 O\n0.386468 0.192881 0.862198 O\n0.149118 0.621759 0.052074 O\n0.614889 0.637493 0.040654 O\n0.141826 0.780331 0.156050 O\n0.613532 0.807119 0.137802 O\n0.149118 0.378241 0.447926 O\n0.614889 0.362507 0.459346 O\n0.141826 0.219669 0.343950 O\n0.613532 0.192881 0.362198 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 3.530661478567831,
"density_atomic": 0.07510140613521595,
"volume": 745.6584754109009,
"volume_molar": 8.018679103234723,
"formula_full": "Mg8 Mn16 O32",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -439.4358469600001,
"energy_per_atom": -7.847068695714287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -390.76384696,
"band_gap": 0.7501,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.9986684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.148000Z",
"spacegroup": 13
}
]
}