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{
"id": "mp-1211231",
"created_at": "2022-09-04T14:46:12.918916Z",
"structure_string": "Na12 Be12 B12 P24 O100\n1.0\n12.565053 -0.000000 -0.000000\n-0.000000 12.565053 0.000000\n-0.000000 -0.000000 12.565053\nNa Be B P O\n12 12 12 24 100\ndirect\n0.375272 0.375272 0.375272 Na\n0.124728 0.624728 0.875272 Na\n0.624728 0.875272 0.124728 Na\n0.875272 0.124728 0.624728 Na\n0.659368 0.659368 0.659368 Na\n0.840632 0.340632 0.159368 Na\n0.340632 0.159368 0.840632 Na\n0.159368 0.840632 0.340632 Na\n0.091416 0.091416 0.091416 Na\n0.408584 0.908584 0.591416 Na\n0.908584 0.591416 0.408584 Na\n0.591416 0.408584 0.908584 Na\n0.185138 0.565046 0.374478 Be\n0.314862 0.434954 0.874478 Be\n0.814862 0.065046 0.125522 Be\n0.374478 0.185138 0.565046 Be\n0.685138 0.934954 0.625522 Be\n0.874478 0.314862 0.434954 Be\n0.125522 0.814862 0.065046 Be\n0.625522 0.685138 0.934954 Be\n0.565046 0.374478 0.185138 Be\n0.065046 0.125522 0.814862 Be\n0.934954 0.625522 0.685138 Be\n0.434954 0.874478 0.314862 Be\n0.124943 0.136614 0.386209 B\n0.375057 0.863386 0.886209 B\n0.875057 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O\n0.879973 0.999678 0.394890 O\n",
"nsites": 160,
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"elements": [
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"Be",
"B",
"P",
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"chemical_system": "B-Be-Na-O-P",
"density": 2.39153285121769,
"density_atomic": 0.08065420378809912,
"volume": 1983.7775650276606,
"volume_molar": 7.466617333204141,
"formula_full": "Na12 Be12 B12 P24 O100",
"formula_reduced": "Na3Be3B3P6O25",
"formula_anonymous": "A3B3C3D6E25",
"energy": -1192.91246742,
"energy_per_atom": -7.455702921375,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1124.21246742,
"band_gap": 1.0103,
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"is_magnetic": true,
"total_magnetization": 7.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.648000Z",
"spacegroup": 213
},
{
"id": "mp-667292",
"created_at": "2022-09-04T14:42:56.189098Z",
"structure_string": "K16 Mg8 Si40 O96\n1.0\n13.835580 0.000000 0.000000\n0.000000 13.239934 0.000000\n0.000000 0.414549 13.350313\nK Mg Si O\n16 8 40 96\ndirect\n0.389150 0.405377 0.114646 K\n0.889150 0.094623 0.885354 K\n0.140387 0.124833 0.367931 K\n0.131648 0.353957 0.853557 K\n0.640387 0.375167 0.632069 K\n0.110850 0.905377 0.114646 K\n0.395835 0.148287 0.629129 K\n0.359613 0.624833 0.367931 K\n0.631648 0.146043 0.146443 K\n0.604165 0.851713 0.370871 K\n0.895835 0.351713 0.370871 K\n0.868352 0.646043 0.146443 K\n0.368352 0.853957 0.853557 K\n0.104165 0.648287 0.629129 K\n0.610850 0.594623 0.885354 K\n0.859613 0.875167 0.632069 K\n0.570478 0.889451 0.642917 Mg\n0.065151 0.869002 0.814527 Mg\n0.929522 0.389451 0.642917 Mg\n0.565151 0.630998 0.185473 Mg\n0.934849 0.130998 0.185473 Mg\n0.429522 0.110549 0.357083 Mg\n0.070478 0.610549 0.357083 Mg\n0.434849 0.369002 0.814527 Mg\n0.319818 0.568422 0.890751 Si\n0.861592 0.375782 0.869163 Si\n0.889085 0.162732 0.607432 Si\n0.815355 0.596531 0.643553 Si\n0.901728 0.850279 0.323268 Si\n0.150876 0.186635 0.094171 Si\n0.857414 0.630844 0.423720 Si\n0.403861 0.902955 0.149941 Si\n0.401728 0.649721 0.676732 Si\n0.184645 0.403469 0.356447 Si\n0.389085 0.337268 0.392568 Si\n0.903861 0.597045 0.850059 Si\n0.096139 0.402955 0.149941 Si\n0.680182 0.431578 0.109249 Si\n0.315355 0.903469 0.356447 Si\n0.349124 0.686635 0.094171 Si\n0.110953 0.636411 0.900703 Si\n0.684645 0.096531 0.643553 Si\n0.142586 0.369156 0.576280 Si\n0.849124 0.813365 0.905829 Si\n0.357414 0.869156 0.576280 Si\n0.138408 0.624218 0.130837 Si\n0.610915 0.662732 0.607432 Si\n0.650876 0.313365 0.905829 Si\n0.642586 0.130844 0.423720 Si\n0.859893 0.052475 0.408651 Si\n0.640107 0.552475 0.408651 Si\n0.889047 0.363589 0.099297 Si\n0.180182 0.068422 0.890751 Si\n0.110915 0.837268 0.392568 Si\n0.140107 0.947525 0.591349 Si\n0.361592 0.124218 0.130837 Si\n0.359893 0.447525 0.591349 Si\n0.819818 0.931578 0.109249 Si\n0.610953 0.863589 0.099297 Si\n0.389047 0.136411 0.900703 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O\n0.881506 0.266456 0.171044 O\n",
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"elements": [
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"Si",
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],
"chemical_system": "K-Mg-O-Si",
"density": 2.3625212477469737,
"density_atomic": 0.06542524304864761,
"volume": 2445.5392528084362,
"volume_molar": 9.204613509073518,
"formula_full": "K16 Mg8 Si40 O96",
"formula_reduced": "K2MgSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1222.05329718,
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"energy_uncorrected": -1156.10129718,
"band_gap": 4.8799,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.371000Z",
"spacegroup": 14
},
{
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"updated_at": "2021-11-28T01:34:48.740000Z",
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{
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{
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{
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{
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{
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}
]
}