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"results": [
{
"id": "mp-753330",
"created_at": "2022-09-04T14:40:19.270748Z",
"structure_string": "Ba2 Mn1 O4\n1.0\n-2.029851 2.029813 6.650619\n2.029855 -2.029809 6.650619\n2.029373 2.029332 -6.650618\nBa Mn O\n2 1 4\ndirect\n0.357745 0.357745 0.000000 Ba\n0.642255 0.642255 0.000000 Ba\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 O\n0.148197 0.148197 0.000000 O\n0.851803 0.851803 0.000000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Ba2 Mn1 O4",
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"spacegroup": 139
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{
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"structure_string": "Ba2 Mn6 O12\n1.0\n3.951294 -0.000010 -0.916047\n-0.188599 5.722172 -0.813544\n0.424761 0.053241 10.813597\nBa Mn O\n2 6 12\ndirect\n0.067851 0.284366 0.135707 Ba\n0.932149 0.715644 0.864296 Ba\n0.563295 0.782218 0.126466 Mn\n0.436705 0.217791 0.873536 Mn\n0.706103 0.852615 0.412294 Mn\n0.293896 0.147378 0.587705 Mn\n0.294323 0.648223 0.588607 Mn\n0.705675 0.351773 0.411391 Mn\n0.500002 0.000008 0.000003 O\n0.500001 0.500004 0.000003 O\n0.644961 0.574547 0.289940 O\n0.355039 0.425450 0.710059 O\n0.643800 0.065053 0.287616 O\n0.356200 0.934942 0.712384 O\n0.064001 0.781215 0.128075 O\n0.935997 0.218791 0.871922 O\n0.226795 0.361237 0.453591 O\n0.773204 0.638754 0.546406 O\n0.770793 0.135135 0.541574 O\n0.229206 0.864858 0.458426 O\n",
"nsites": 20,
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"elements": [
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"density": 5.355345077347755,
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"formula_full": "Ba2 Mn6 O12",
"formula_reduced": "BaMn3O6",
"formula_anonymous": "AB3C6",
"energy": -162.11097030000002,
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"updated_at": "2021-11-28T01:38:01.334000Z",
"spacegroup": 12
},
{
"id": "mp-1016852",
"created_at": "2022-09-04T14:43:22.950654Z",
"structure_string": "Ba1 Mn1 O3\n1.0\n4.033313 0.000000 0.000000\n0.000000 4.033313 0.000000\n0.000000 0.000000 4.033313\nBa Mn O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"volume": 65.61237804092859,
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"formula_full": "Ba1 Mn1 O3",
"formula_reduced": "BaMnO3",
"formula_anonymous": "ABC3",
"energy": -37.70590035,
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"energy_uncorrected": -33.97690035,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.763000Z",
"spacegroup": 221
},
{
"id": "mp-557535",
"created_at": "2022-09-04T14:43:18.607397Z",
"structure_string": "Ba8 Mn8 O24\n1.0\n2.886245 -4.999122 0.000000\n2.886245 4.999122 0.000000\n0.000000 0.000000 19.268932\nBa Mn O\n8 8 24\ndirect\n0.333333 0.666667 0.127197 Ba\n0.666667 0.333333 0.627197 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.372803 Ba\n0.000000 0.000000 0.750000 Ba\n0.666667 0.333333 0.872803 Ba\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.815316 Mn\n0.666667 0.333333 0.052723 Mn\n0.333333 0.666667 0.947277 Mn\n0.333333 0.666667 0.552723 Mn\n0.666667 0.333333 0.184684 Mn\n0.333333 0.666667 0.684684 Mn\n0.666667 0.333333 0.315316 Mn\n0.666667 0.333333 0.447277 Mn\n0.963924 0.481962 0.250000 O\n0.500000 0.500000 0.500000 O\n0.372553 0.186276 0.120530 O\n0.036076 0.518038 0.750000 O\n0.813724 0.627447 0.120530 O\n0.186276 0.372553 0.879470 O\n0.186276 0.813724 0.879470 O\n0.627447 0.813724 0.879470 O\n0.627447 0.813724 0.620530 O\n0.500000 0.000000 0.500000 O\n0.481962 0.963924 0.750000 O\n0.518038 0.036076 0.250000 O\n0.186276 0.813724 0.620530 O\n0.186276 0.372553 0.620530 O\n0.500000 0.000000 0.000000 O\n0.372553 0.186276 0.379470 O\n0.481962 0.518038 0.750000 O\n0.813724 0.186276 0.379470 O\n0.518038 0.481962 0.250000 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.813724 0.186276 0.120530 O\n0.813724 0.627447 0.379470 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Ba-Mn-O",
"density": 5.739999491773087,
"density_atomic": 0.07193585709235643,
"volume": 556.0509267116275,
"volume_molar": 8.371542375964662,
"formula_full": "Ba8 Mn8 O24",
"formula_reduced": "BaMnO3",
"formula_anonymous": "ABC3",
"energy": -306.10467823,
"energy_per_atom": -7.65261695575,
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"decomposes_to": null,
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"total_magnetization": 24.0000234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.453000Z",
"spacegroup": 194
},
{
"id": "mp-757501",
"created_at": "2022-09-04T14:40:43.616733Z",
"structure_string": "Ba6 Mn6 O18\n1.0\n2.879844 -4.988036 0.000000\n2.879844 4.988036 0.000000\n0.000000 0.000000 14.313395\nBa Mn O\n6 6 18\ndirect\n0.333333 0.666667 0.168268 Ba\n0.333333 0.666667 0.500000 Ba\n0.333333 0.666667 0.831732 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.664493 Ba\n0.666667 0.333333 0.335507 Ba\n0.000000 0.000000 0.235110 Mn\n0.000000 0.000000 0.412398 Mn\n0.000000 0.000000 0.587602 Mn\n0.000000 0.000000 0.764890 Mn\n0.666667 0.333333 0.909195 Mn\n0.666667 0.333333 0.090805 Mn\n0.956763 0.478381 0.000000 O\n0.147610 0.852390 0.326486 O\n0.147610 0.852390 0.673514 O\n0.147610 0.295220 0.326486 O\n0.147610 0.295220 0.673514 O\n0.704780 0.852390 0.326486 O\n0.704780 0.852390 0.673514 O\n0.521619 0.478381 0.000000 O\n0.298055 0.149027 0.500000 O\n0.334797 0.167399 0.165088 O\n0.334797 0.167399 0.834912 O\n0.521619 0.043237 0.000000 O\n0.832601 0.665203 0.165088 O\n0.850973 0.701945 0.500000 O\n0.832601 0.665203 0.834912 O\n0.850973 0.149027 0.500000 O\n0.832601 0.167399 0.165088 O\n0.832601 0.167399 0.834912 O\n",
"nsites": 30,
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"elements": [
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"O"
],
"chemical_system": "Ba-Mn-O",
"density": 5.8212532313025145,
"density_atomic": 0.07295415986457547,
"volume": 411.21712669557,
"volume_molar": 8.254691399611588,
"formula_full": "Ba6 Mn6 O18",
"formula_reduced": "BaMnO3",
"formula_anonymous": "ABC3",
"energy": -229.46648385,
"energy_per_atom": -7.6488827950000005,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:04.229000Z",
"spacegroup": 187
},
{
"id": "mp-1214463",
"created_at": "2022-09-04T14:41:14.840652Z",
"structure_string": "Ba4 Mn4 O16\n1.0\n0.000000 -5.688424 0.000000\n-9.180489 0.000000 0.000000\n0.000000 0.000000 -7.493894\nBa Mn O\n4 4 16\ndirect\n0.750000 0.814178 0.341739 Ba\n0.250000 0.185822 0.658261 Ba\n0.250000 0.685822 0.841739 Ba\n0.750000 0.314178 0.158261 Ba\n0.750000 0.937997 0.808569 Mn\n0.250000 0.062003 0.191431 Mn\n0.250000 0.562003 0.308569 Mn\n0.750000 0.437997 0.691431 Mn\n0.750000 0.600706 0.599482 O\n0.250000 0.399294 0.400518 O\n0.250000 0.899294 0.099482 O\n0.750000 0.100706 0.900518 O\n0.750000 0.808914 0.962958 O\n0.250000 0.191086 0.037042 O\n0.250000 0.691086 0.462958 O\n0.750000 0.308914 0.537042 O\n0.987855 0.918137 0.679770 O\n0.012145 0.081863 0.320230 O\n0.012145 0.581863 0.179770 O\n0.487855 0.081863 0.320230 O\n0.987855 0.418137 0.820230 O\n0.512145 0.918137 0.679770 O\n0.512145 0.418137 0.820230 O\n0.487855 0.581863 0.179770 O\n",
"nsites": 24,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ba-Mn-O",
"density": 4.349397221958725,
"density_atomic": 0.061326181115878294,
"volume": 391.3499840247843,
"volume_molar": 9.819852875920843,
"formula_full": "Ba4 Mn4 O16",
"formula_reduced": "BaMnO4",
"formula_anonymous": "ABC4",
"energy": -173.0446935,
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"updated_at": "2021-11-28T01:35:18.133000Z",
"spacegroup": 62
},
{
"id": "mp-35078",
"created_at": "2022-09-04T14:41:51.505712Z",
"structure_string": "Ba4 Mn4 O12\n1.0\n5.733111 0.000000 -0.000001\n2.866556 4.965019 -0.000002\n-0.000002 -0.000003 9.398368\nBa Mn O\n4 4 12\ndirect\n0.000000 0.999999 0.000006 Ba\n0.000000 0.000000 0.500004 Ba\n0.333334 0.333333 0.750003 Ba\n0.666666 0.666666 0.250004 Ba\n0.666665 0.666669 0.612365 Mn\n0.333338 0.333331 0.112364 Mn\n0.666666 0.666666 0.887617 Mn\n0.333335 0.333334 0.387606 Mn\n0.187871 0.624258 0.250001 O\n0.187871 0.187871 0.250002 O\n0.812130 0.375740 0.750000 O\n0.375739 0.812130 0.750000 O\n0.812130 0.812130 0.750000 O\n0.624258 0.187872 0.250002 O\n0.499997 0.499998 0.000005 O\n0.000003 0.499998 0.000005 O\n0.999998 0.500001 0.500004 O\n0.500000 0.999999 0.500004 O\n0.499999 0.000004 0.000005 O\n0.500000 0.500002 0.500004 O\n",
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"volume": 267.52459252635686,
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"formula_full": "Ba4 Mn4 O12",
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"updated_at": "2021-11-28T01:35:25.742000Z",
"spacegroup": 194
},
{
"id": "mp-27443",
"created_at": "2022-09-04T14:42:19.783166Z",
"structure_string": "Ba8 Mn4 O12\n1.0\n5.857536 3.029266 0.000000\n-5.857536 3.029266 0.000000\n0.000000 0.766028 12.805039\nBa Mn O\n8 4 12\ndirect\n0.870613 0.659646 0.924613 Ba\n0.340354 0.129387 0.575387 Ba\n0.129387 0.340354 0.075387 Ba\n0.659646 0.870613 0.424613 Ba\n0.970477 0.558899 0.349727 Ba\n0.558899 0.970477 0.849727 Ba\n0.441101 0.029523 0.150273 Ba\n0.029523 0.441101 0.650273 Ba\n0.270547 0.277670 0.836497 Mn\n0.722330 0.729453 0.663503 Mn\n0.277670 0.270547 0.336497 Mn\n0.729453 0.722330 0.163503 Mn\n0.495999 0.846371 0.630291 O\n0.846371 0.495999 0.130291 O\n0.008182 0.991818 0.250000 O\n0.991818 0.008182 0.750000 O\n0.316240 0.117104 0.966861 O\n0.117104 0.316240 0.466861 O\n0.600786 0.399214 0.750000 O\n0.882896 0.683760 0.533139 O\n0.504001 0.153629 0.369709 O\n0.153629 0.504001 0.869709 O\n0.683760 0.882896 0.033139 O\n0.399214 0.600786 0.250000 O\n",
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"formula_full": "Ba8 Mn4 O12",
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"spacegroup": 15
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{
"id": "mp-18840",
"created_at": "2022-09-04T14:41:59.053922Z",
"structure_string": "Ba3 Mn3 O9\n1.0\n7.348827 -2.883041 0.000000\n7.348827 2.883041 0.000000\n6.217772 0.000000 4.863794\nBa Mn O\n3 3 9\ndirect\n0.779254 0.779254 0.779254 Ba\n0.220746 0.220746 0.220746 Ba\n0.000000 0.000000 0.000000 Ba\n0.618797 0.618797 0.618797 Mn\n0.381203 0.381203 0.381203 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.294532 0.294532 0.735789 O\n0.735789 0.294532 0.294532 O\n0.294532 0.735789 0.294532 O\n0.264211 0.705468 0.705468 O\n0.705468 0.705468 0.264211 O\n0.705468 0.264211 0.705468 O\n",
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"density": 5.807425938119476,
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"volume": 206.09811068194765,
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"formula_full": "Ba3 Mn3 O9",
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{
"id": "mp-1199857",
"created_at": "2022-09-04T14:42:47.571202Z",
"structure_string": "Ba16 Mn16 O32\n1.0\n9.751465 0.000000 0.000000\n0.000000 10.666840 0.000000\n0.000000 0.000000 11.494074\nBa Mn O\n16 16 32\ndirect\n0.478154 0.230549 0.383543 Ba\n0.021846 0.730549 0.116457 Ba\n0.978154 0.769451 0.616457 Ba\n0.521846 0.269451 0.883543 Ba\n0.521846 0.769451 0.616457 Ba\n0.978154 0.269451 0.883543 Ba\n0.021846 0.230549 0.383543 Ba\n0.478154 0.730549 0.116457 Ba\n0.250000 0.066072 0.121078 Ba\n0.250000 0.566072 0.378922 Ba\n0.750000 0.933928 0.878922 Ba\n0.750000 0.433928 0.621078 Ba\n0.250000 0.575880 0.858274 Ba\n0.250000 0.075880 0.641726 Ba\n0.750000 0.424120 0.141726 Ba\n0.750000 0.924120 0.358274 Ba\n0.893679 0.112675 0.137705 Mn\n0.606321 0.612675 0.362295 Mn\n0.393679 0.887325 0.862295 Mn\n0.106321 0.387325 0.637705 Mn\n0.106321 0.887325 0.862295 Mn\n0.393679 0.387325 0.637705 Mn\n0.606321 0.112675 0.137705 Mn\n0.893679 0.612675 0.362295 Mn\n0.094867 0.920987 0.361218 Mn\n0.405133 0.420987 0.138782 Mn\n0.594867 0.079013 0.638782 Mn\n0.905133 0.579013 0.861218 Mn\n0.905133 0.079013 0.638782 Mn\n0.594867 0.579013 0.861218 Mn\n0.405133 0.920987 0.361218 Mn\n0.094867 0.420987 0.138782 Mn\n0.750000 0.445155 0.848865 O\n0.750000 0.945155 0.651135 O\n0.250000 0.554845 0.151135 O\n0.250000 0.054845 0.348865 O\n0.554598 0.764960 0.890244 O\n0.945402 0.264960 0.609756 O\n0.054598 0.235040 0.109756 O\n0.445402 0.735040 0.390244 O\n0.445402 0.235040 0.109756 O\n0.054598 0.735040 0.390244 O\n0.945402 0.764960 0.890244 O\n0.554598 0.264960 0.609756 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.250000 0.853849 0.996645 O\n0.250000 0.353849 0.503355 O\n0.750000 0.146151 0.003355 O\n0.750000 0.646151 0.496645 O\n0.478137 0.542987 0.710367 O\n0.021863 0.042987 0.789633 O\n0.978137 0.457013 0.289633 O\n0.521863 0.957013 0.210367 O\n0.521863 0.457013 0.289633 O\n0.978137 0.957013 0.210367 O\n0.021863 0.542987 0.710367 O\n0.478137 0.042987 0.789633 O\n0.250000 0.326916 0.767148 O\n0.250000 0.826916 0.732852 O\n0.750000 0.673084 0.232852 O\n0.750000 0.173084 0.267148 O\n",
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"elements": [
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],
"chemical_system": "Ba-Mn-O",
"density": 4.98366346749659,
"density_atomic": 0.053530381434610246,
"volume": 1195.5827379668285,
"volume_molar": 11.24994927853506,
"formula_full": "Ba16 Mn16 O32",
"formula_reduced": "BaMnO2",
"formula_anonymous": "ABC2",
"energy": -488.69200105,
"energy_per_atom": -7.63581251640625,
"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -440.02000105,
"band_gap": 1.2781000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.924000Z",
"spacegroup": 62
},
{
"id": "mp-675227",
"created_at": "2022-09-04T14:39:48.261913Z",
"structure_string": "Ba5 Mn5 O15\n1.0\n12.233421 -2.882105 0.000000\n12.233421 2.882105 0.000000\n11.554418 0.000000 4.945558\nBa Mn O\n5 5 15\ndirect\n0.734622 0.734622 0.734622 Ba\n0.866019 0.866019 0.866019 Ba\n0.000000 0.000000 0.000000 Ba\n0.133981 0.133981 0.133981 Ba\n0.265378 0.265378 0.265378 Ba\n0.568685 0.568685 0.568685 Mn\n0.638511 0.638511 0.638511 Mn\n0.361489 0.361489 0.361489 Mn\n0.431315 0.431315 0.431315 Mn\n0.500000 0.500000 0.500000 Mn\n0.831835 0.384867 0.384867 O\n0.384867 0.384867 0.831835 O\n0.384867 0.831835 0.384867 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.615133 0.168165 0.615133 O\n0.615133 0.615133 0.168165 O\n0.168165 0.615133 0.615133 O\n0.250569 0.250569 0.691696 O\n0.691696 0.250569 0.250569 O\n0.250569 0.691696 0.250569 O\n0.749431 0.308304 0.749431 O\n0.749431 0.749431 0.308304 O\n0.308304 0.749431 0.749431 O\n",
"nsites": 25,
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"elements": [
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],
"chemical_system": "Ba-Mn-O",
"density": 5.72009740651492,
"density_atomic": 0.07168643658926695,
"volume": 348.7410058228931,
"volume_molar": 8.400669703397769,
"formula_full": "Ba5 Mn5 O15",
"formula_reduced": "BaMnO3",
"formula_anonymous": "ABC3",
"energy": -191.31563075,
"energy_per_atom": -7.65262523,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:28.097000Z",
"spacegroup": 166
},
{
"id": "mp-554123",
"created_at": "2022-09-04T14:39:20.226957Z",
"structure_string": "Ba2 Mn4 O16\n1.0\n0.000000 5.833452 8.017207\n4.273697 0.000000 8.017207\n4.273697 5.833452 0.000000\nBa Mn O\n2 4 16\ndirect\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Ba\n0.977656 0.977656 0.522344 Mn\n0.522344 0.522344 0.977656 Mn\n0.272344 0.272344 0.727656 Mn\n0.727656 0.727656 0.272344 Mn\n0.801990 0.534362 0.161611 O\n0.448010 0.715638 0.088389 O\n0.747963 0.088389 0.715638 O\n0.595522 0.334638 0.130440 O\n0.161611 0.502037 0.801990 O\n0.502037 0.161611 0.534362 O\n0.939401 0.130440 0.334638 O\n0.130440 0.939401 0.595522 O\n0.715638 0.448010 0.747963 O\n0.915362 0.654478 0.310599 O\n0.334638 0.595522 0.939401 O\n0.654478 0.915362 0.119560 O\n0.310599 0.119560 0.915362 O\n0.534362 0.801990 0.502037 O\n0.119560 0.310599 0.654478 O\n0.088389 0.747963 0.448010 O\n",
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"elements": [
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],
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"density": 3.1171485128663687,
"density_atomic": 0.05503515976278151,
"volume": 399.7444559955268,
"volume_molar": 10.94235173652131,
"formula_full": "Ba2 Mn4 O16",
"formula_reduced": "BaMn2O8",
"formula_anonymous": "AB2C8",
"energy": -153.04508034000003,
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"updated_at": "2021-11-28T01:34:42.420000Z",
"spacegroup": 70
}
]
}