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{
"id": "mp-757017",
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"structure_string": "Li12 Mn4 Si24 O60\n1.0\n8.018271 0.000000 0.000000\n0.000000 9.726021 0.000000\n0.000000 0.000000 14.942686\nLi Mn Si O\n12 4 24 60\ndirect\n0.750000 0.083679 0.933756 Li\n0.750000 0.416321 0.433756 Li\n0.001160 0.502095 0.758117 Li\n0.498840 0.502095 0.758117 Li\n0.501160 0.497905 0.241883 Li\n0.998840 0.497905 0.241883 Li\n0.250000 0.583679 0.566244 Li\n0.250000 0.916321 0.066244 Li\n0.501160 0.002095 0.741883 Li\n0.998840 0.002095 0.741883 Li\n0.498840 0.997905 0.258117 Li\n0.001160 0.997905 0.258117 Li\n0.750000 0.253357 0.748690 Mn\n0.750000 0.246643 0.248690 Mn\n0.250000 0.746643 0.251310 Mn\n0.250000 0.753357 0.751310 Mn\n0.250000 0.023494 0.598579 Si\n0.250000 0.022023 0.400631 Si\n0.437968 0.206749 0.899779 Si\n0.062032 0.206749 0.899779 Si\n0.059912 0.205226 0.100705 Si\n0.440088 0.205226 0.100705 Si\n0.059912 0.294774 0.600705 Si\n0.437968 0.293251 0.399779 Si\n0.440088 0.294774 0.600705 Si\n0.062032 0.293251 0.399779 Si\n0.250000 0.477977 0.900631 Si\n0.250000 0.476506 0.098579 Si\n0.750000 0.522023 0.099369 Si\n0.750000 0.523494 0.901421 Si\n0.562032 0.706749 0.600221 Si\n0.937968 0.706749 0.600221 Si\n0.940088 0.705226 0.399295 Si\n0.559912 0.705226 0.399295 Si\n0.940088 0.794774 0.899295 Si\n0.562032 0.793251 0.100221 Si\n0.937968 0.793251 0.100221 Si\n0.559912 0.794774 0.899295 Si\n0.750000 0.976506 0.401421 Si\n0.750000 0.977977 0.599369 Si\n0.750000 0.049175 0.500172 O\n0.750000 0.082017 0.682227 O\n0.750000 0.078483 0.317659 O\n0.411924 0.127482 0.607355 O\n0.088076 0.127482 0.607355 O\n0.412816 0.125670 0.390935 O\n0.087184 0.125670 0.390935 O\n0.250000 0.138616 0.891850 O\n0.250000 0.132657 0.101806 O\n0.927859 0.147682 0.830522 O\n0.572141 0.147682 0.830522 O\n0.943850 0.152863 0.179854 O\n0.556150 0.152863 0.179854 O\n0.516866 0.168715 0.000131 O\n0.983134 0.168715 0.000131 O\n0.516866 0.331285 0.500131 O\n0.983134 0.331285 0.500131 O\n0.927859 0.352318 0.330522 O\n0.943850 0.347137 0.679854 O\n0.556150 0.347137 0.679854 O\n0.572141 0.352318 0.330522 O\n0.250000 0.367343 0.601806 O\n0.250000 0.361384 0.391850 O\n0.087184 0.374330 0.890935 O\n0.412816 0.374330 0.890935 O\n0.411924 0.372518 0.107355 O\n0.088076 0.372518 0.107355 O\n0.750000 0.421517 0.817659 O\n0.750000 0.417983 0.182227 O\n0.750000 0.450825 0.000172 O\n0.250000 0.549175 0.999828 O\n0.250000 0.582017 0.817773 O\n0.250000 0.578483 0.182341 O\n0.912816 0.625670 0.109065 O\n0.587184 0.625670 0.109065 O\n0.911924 0.627482 0.892645 O\n0.588076 0.627482 0.892645 O\n0.750000 0.632657 0.398194 O\n0.750000 0.638616 0.608150 O\n0.443850 0.652863 0.320146 O\n0.056150 0.652863 0.320146 O\n0.427859 0.647682 0.669478 O\n0.072141 0.647682 0.669478 O\n0.016866 0.668715 0.499869 O\n0.483134 0.668715 0.499869 O\n0.016866 0.831285 0.999869 O\n0.483134 0.831285 0.999869 O\n0.443850 0.847137 0.820146 O\n0.427859 0.852318 0.169478 O\n0.056150 0.847137 0.820146 O\n0.072141 0.852318 0.169478 O\n0.750000 0.867343 0.898194 O\n0.750000 0.861384 0.108150 O\n0.588076 0.872518 0.392645 O\n0.587184 0.874330 0.609065 O\n0.912816 0.874330 0.609065 O\n0.911924 0.872518 0.392645 O\n0.250000 0.921517 0.682341 O\n0.250000 0.917983 0.317773 O\n0.250000 0.950825 0.499828 O\n",
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"formula_full": "Li12 Mn4 Si24 O60",
"formula_reduced": "Li3Mn(Si2O5)3",
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{
"id": "mp-1224491",
"created_at": "2022-09-04T14:40:30.246195Z",
"structure_string": "K8 Sn42 Hg4\n1.0\n8.803437 -8.805805 0.000000\n8.803437 8.805805 0.000000\n0.000000 0.000000 12.459398\nK Sn Hg\n8 42 4\ndirect\n0.499648 0.999704 0.250000 K\n0.000296 0.500352 0.750000 K\n0.499321 0.500679 0.000000 K\n0.000727 0.249193 0.250000 K\n0.750807 0.999273 0.750000 K\n0.499321 0.500679 0.500000 K\n0.000701 0.750758 0.250000 K\n0.249242 0.999299 0.750000 K\n0.499920 0.116444 0.941454 Sn\n0.615858 0.308912 0.250000 Sn\n0.812405 0.000038 0.132550 Sn\n0.500073 0.880659 0.563782 Sn\n0.380829 0.686150 0.250000 Sn\n0.187425 0.000029 0.367761 Sn\n0.616284 0.691158 0.250000 Sn\n0.812405 0.000038 0.367450 Sn\n0.381227 0.313881 0.250000 Sn\n0.187425 0.000029 0.132239 Sn\n0.500073 0.880659 0.936218 Sn\n0.499920 0.116444 0.558546 Sn\n0.999962 0.187595 0.867450 Sn\n0.119341 0.499927 0.063782 Sn\n0.308842 0.383716 0.750000 Sn\n0.999971 0.812575 0.632239 Sn\n0.883556 0.500080 0.441454 Sn\n0.686119 0.618773 0.750000 Sn\n0.119341 0.499927 0.436218 Sn\n0.313850 0.619171 0.750000 Sn\n0.883556 0.500080 0.058546 Sn\n0.691088 0.384142 0.750000 Sn\n0.999962 0.187595 0.632550 Sn\n0.999971 0.812575 0.867761 Sn\n0.683838 0.183142 0.066830 Sn\n0.317839 0.817767 0.432252 Sn\n0.683025 0.817613 0.433161 Sn\n0.316997 0.183064 0.067605 Sn\n0.317839 0.817767 0.067748 Sn\n0.683838 0.183142 0.433170 Sn\n0.316997 0.183064 0.432395 Sn\n0.683025 0.817613 0.066839 Sn\n0.182387 0.316975 0.933161 Sn\n0.816936 0.683003 0.567605 Sn\n0.182233 0.682161 0.567748 Sn\n0.816858 0.316162 0.933170 Sn\n0.816858 0.316162 0.566830 Sn\n0.182233 0.682161 0.932252 Sn\n0.816936 0.683003 0.932395 Sn\n0.182387 0.316975 0.566839 Sn\n0.500237 0.249945 0.750000 Sn\n0.750055 0.499763 0.250000 Sn\n0.999965 0.000035 0.000000 Hg\n0.500048 0.749963 0.750000 Hg\n0.250037 0.499952 0.250000 Hg\n0.999965 0.000035 0.500000 Hg\n",
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{
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"structure_string": "Fe12 O8 F8\n1.0\n6.111373 0.000000 0.000000\n0.000000 6.450424 0.000000\n0.000000 0.000000 8.541071\nFe O F\n12 8 8\ndirect\n0.500000 0.250000 0.191542 Fe\n0.000000 0.250000 0.191542 Fe\n0.750000 0.748576 0.226087 Fe\n0.250000 0.751424 0.226087 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.250000 0.251424 0.773913 Fe\n0.750000 0.248576 0.773913 Fe\n0.000000 0.750000 0.808458 Fe\n0.500000 0.750000 0.808458 Fe\n0.001254 0.533020 0.267610 O\n0.998746 0.966980 0.267610 O\n0.501254 0.966980 0.267610 O\n0.498746 0.533020 0.267610 O\n0.498746 0.033020 0.732390 O\n0.001254 0.033020 0.732390 O\n0.501254 0.466980 0.732390 O\n0.998746 0.466980 0.732390 O\n0.250000 0.259559 0.013724 F\n0.750000 0.240441 0.013724 F\n0.750000 0.250602 0.489461 F\n0.250000 0.249398 0.489461 F\n0.250000 0.749398 0.510539 F\n0.750000 0.750602 0.510539 F\n0.250000 0.759559 0.986276 F\n0.750000 0.740441 0.986276 F\n",
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{
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{
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{
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{
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"structure_string": "Pm1 Sn1 Rh2\n1.0\n0.000000 3.382333 3.382333\n3.382333 0.000000 3.382333\n3.382333 3.382333 0.000000\nPm Sn Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Sn",
"Rh"
],
"chemical_system": "Pm-Rh-Sn",
"density": 10.07453557360735,
"density_atomic": 0.051686950178464565,
"volume": 77.38897315838544,
"volume_molar": 11.651182240791472,
"formula_full": "Pm1 Sn1 Rh2",
"formula_reduced": "PmSnRh2",
"formula_anonymous": "ABC2",
"energy": -26.2010831,
"energy_per_atom": -6.550270775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.2010831,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3135689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.812000Z",
"spacegroup": 225
},
{
"id": "mp-1174134",
"created_at": "2022-09-04T14:41:02.814599Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n5.133539 -0.127578 0.000183\n-1.765950 4.821566 -0.000014\n0.000290 -0.000063 5.714085\nLi Mn Co O\n5 2 1 8\ndirect\n0.500049 0.499825 0.005202 Li\n0.500000 0.000000 0.250000 Li\n0.499950 0.500175 0.494797 Li\n0.500000 0.000000 0.749999 Li\n0.999999 0.500000 0.250001 Li\n0.999961 0.999964 0.000188 Mn\n0.000041 0.000036 0.499811 Mn\n0.000000 0.500000 0.750000 Co\n0.210334 0.753777 0.987768 O\n0.236003 0.217684 0.249977 O\n0.210446 0.753807 0.512187 O\n0.236562 0.224469 0.750008 O\n0.789553 0.246194 0.987813 O\n0.763997 0.782316 0.250025 O\n0.789667 0.246222 0.512231 O\n0.763438 0.775531 0.749991 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9279372452526067,
"density_atomic": 0.11416670504269817,
"volume": 140.14593829274503,
"volume_molar": 5.274866045882404,
"formula_full": "Li5 Mn2 Co1 O8",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -106.95433122,
"energy_per_atom": -6.68464570125,
"energy_above_hull": null,
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"energy_uncorrected": -96.48433122,
"band_gap": 1.3885,
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"is_magnetic": true,
"total_magnetization": 7.9993653,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.811000Z",
"spacegroup": 10
},
{
"id": "mp-1047",
"created_at": "2022-09-04T14:40:15.603674Z",
"structure_string": "Ca6 N4\n1.0\n5.832570 -3.098307 0.000000\n5.832570 3.098307 0.000000\n4.186725 0.000000 5.107809\nCa N\n6 4\ndirect\n0.449909 0.750000 0.050091 Ca\n0.750000 0.050091 0.449909 Ca\n0.050091 0.449909 0.750000 Ca\n0.250000 0.949909 0.550091 Ca\n0.550091 0.250000 0.949909 Ca\n0.949909 0.550091 0.250000 Ca\n0.853475 0.853475 0.853475 N\n0.646526 0.646526 0.646526 N\n0.146525 0.146525 0.146526 N\n0.353475 0.353475 0.353474 N\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ca",
"N"
],
"chemical_system": "Ca-N",
"density": 2.6669638308497308,
"density_atomic": 0.05416901610671144,
"volume": 184.60737740372247,
"volume_molar": 11.117316120596598,
"formula_full": "Ca6 N4",
"formula_reduced": "Ca3N2",
"formula_anonymous": "A2B3",
"energy": -54.577125460000005,
"energy_per_atom": -5.457712546000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -53.13312546,
"band_gap": 0.7787000000000002,
"is_gap_direct": false,
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"total_magnetization": 0.0002356,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.811000Z",
"spacegroup": 167
}
]
}