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F\n0.253796 0.467957 0.133054 F\n0.525445 0.555413 0.744316 F\n0.555413 0.974555 0.755684 F\n0.370384 0.351967 0.736848 F\n0.057448 0.047459 0.861407 F\n0.388430 0.750191 0.423598 F\n0.870384 0.851967 0.263152 F\n0.144805 0.264613 0.981849 F\n0.612277 0.758715 0.842245 F\n0.967034 0.346434 0.763725 F\n0.566055 0.255237 0.125199 F\n0.942552 0.952541 0.138593 F\n0.735387 0.644805 0.481849 F\n0.047459 0.442552 0.638593 F\n0.250191 0.611570 0.923598 F\n0.034364 0.747698 0.048304 F\n0.245975 0.852693 0.098815 F\n",
"nsites": 176,
"nelements": 5,
"elements": [
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"Sb",
"Te",
"O",
"F"
],
"chemical_system": "Cs-F-O-Sb-Te",
"density": 3.5036166701961844,
"density_atomic": 0.055056358820016894,
"volume": 3196.724298011722,
"volume_molar": 10.93813846223794,
"formula_full": "Cs4 Sb4 Te24 O24 F120",
"formula_reduced": "CsSbTe6(OF5)6",
"formula_anonymous": "ABC6D6E30",
"energy": -846.39798609,
"energy_per_atom": -4.809079466420455,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -774.4699860900001,
"band_gap": 2.9182,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.707000Z",
"spacegroup": 86
},
{
"id": "mp-569258",
"created_at": "2022-09-04T14:45:58.370798Z",
"structure_string": "Ta16 Se36 I32\n1.0\n13.666023 0.000000 0.000000\n0.000000 15.045421 0.000000\n0.000000 0.000000 15.524331\nTa Se I\n16 36 32\ndirect\n0.261321 0.313856 0.498999 Ta\n0.383879 0.821110 0.193655 Ta\n0.261321 0.813856 0.001001 Ta\n0.883879 0.178890 0.806345 Ta\n0.883879 0.678890 0.693655 Ta\n0.045603 0.790743 0.109740 Ta\n0.166702 0.797722 0.297875 Ta\n0.666702 0.702278 0.797875 Ta\n0.166702 0.297722 0.202125 Ta\n0.761321 0.186144 0.998999 Ta\n0.045603 0.290743 0.390260 Ta\n0.383879 0.321110 0.306345 Ta\n0.666702 0.202278 0.702125 Ta\n0.545603 0.209257 0.890260 Ta\n0.761321 0.686144 0.501001 Ta\n0.545603 0.709257 0.609740 Ta\n0.581174 0.711607 0.439792 Se\n0.081174 0.788393 0.939792 Se\n0.975623 0.772579 0.269166 Se\n0.109328 0.423816 0.487473 Se\n0.287760 0.934342 0.294840 Se\n0.357091 0.946118 0.076182 Se\n0.348267 0.804571 0.362308 Se\n0.848267 0.695429 0.862308 Se\n0.222604 0.739335 0.148757 Se\n0.975623 0.272579 0.230834 Se\n0.722604 0.260665 0.851243 Se\n0.848267 0.195429 0.637692 Se\n0.357091 0.446118 0.423818 Se\n0.787760 0.065658 0.705160 Se\n0.542152 0.586574 0.733460 Se\n0.475623 0.727421 0.769166 Se\n0.787760 0.565658 0.794840 Se\n0.857091 0.053882 0.923818 Se\n0.857091 0.553882 0.576182 Se\n0.454385 0.322993 0.468089 Se\n0.954385 0.177007 0.968089 Se\n0.081174 0.288393 0.560208 Se\n0.042152 0.413426 0.266540 Se\n0.542152 0.086574 0.766540 Se\n0.954385 0.677007 0.531911 Se\n0.454385 0.822993 0.031911 Se\n0.609328 0.076184 0.987473 Se\n0.109328 0.923816 0.012527 Se\n0.222604 0.239335 0.351243 Se\n0.609328 0.576184 0.512527 Se\n0.042152 0.913426 0.233460 Se\n0.581174 0.211607 0.060208 Se\n0.722604 0.760665 0.648757 Se\n0.475623 0.227421 0.730834 Se\n0.287760 0.434342 0.205160 Se\n0.348267 0.304571 0.137692 Se\n0.856976 0.339824 0.432703 I\n0.055589 0.596979 0.740410 I\n0.672414 0.885007 0.841057 I\n0.292872 0.642061 0.949252 I\n0.111010 0.347396 0.037175 I\n0.803141 0.108604 0.156239 I\n0.172414 0.114993 0.158943 I\n0.555589 0.903021 0.240410 I\n0.011880 0.111530 0.408919 I\n0.803141 0.608604 0.343761 I\n0.511880 0.888470 0.591081 I\n0.611010 0.652604 0.962825 I\n0.555589 0.403021 0.259590 I\n0.957159 0.848658 0.702851 I\n0.672414 0.385007 0.658943 I\n0.792872 0.857939 0.449252 I\n0.356976 0.660176 0.567297 I\n0.511880 0.388470 0.908919 I\n0.303141 0.391396 0.656239 I\n0.792872 0.357939 0.050748 I\n0.303141 0.891396 0.843761 I\n0.356976 0.160176 0.932703 I\n0.457159 0.651342 0.202851 I\n0.055589 0.096979 0.759590 I\n0.111010 0.847396 0.462825 I\n0.611010 0.152604 0.537175 I\n0.457159 0.151342 0.297149 I\n0.292872 0.142061 0.550748 I\n0.957159 0.348658 0.797149 I\n0.856976 0.839824 0.067297 I\n0.011880 0.611530 0.091081 I\n0.172414 0.614993 0.341057 I\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ta",
"Se",
"I"
],
"chemical_system": "I-Se-Ta",
"density": 5.097494951323603,
"density_atomic": 0.026316001361141605,
"volume": 3191.9742991059043,
"volume_molar": 22.88395063275964,
"formula_full": "Ta16 Se36 I32",
"formula_reduced": "Ta4Se9I8",
"formula_anonymous": "A4B8C9",
"energy": -438.5663132600001,
"energy_per_atom": -5.221027538809524,
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"formation_energy": null,
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"energy_uncorrected": -409.44631326,
"band_gap": 0.8800000000000001,
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"is_magnetic": false,
"total_magnetization": 0.0746011,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.902000Z",
"spacegroup": 33
}
]
}