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{
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{
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{
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"structure_string": "Mn4 Cr2 Pb4 O18\n1.0\n5.031269 -0.007055 -0.840665\n-2.613715 7.263960 -0.266486\n-0.004673 -0.002713 10.490279\nMn Cr Pb O\n4 2 4 18\ndirect\n0.399068 0.804058 0.498992 Mn\n0.600932 0.195942 0.501008 Mn\n0.801721 0.604091 0.505662 Mn\n0.198279 0.395909 0.494338 Mn\n0.187159 0.765600 0.049270 Cr\n0.812841 0.234400 0.950730 Cr\n0.896702 0.962165 0.261117 Pb\n0.103298 0.037835 0.738883 Pb\n0.498541 0.389670 0.179929 Pb\n0.501459 0.610330 0.820071 Pb\n0.449214 0.675307 0.070441 O\n0.550786 0.324693 0.929559 O\n0.945806 0.652165 0.129632 O\n0.054194 0.347835 0.870368 O\n0.048838 0.738289 0.888251 O\n0.951162 0.261711 0.111749 O\n0.306094 0.984619 0.109465 O\n0.693906 0.015381 0.890535 O\n0.173503 0.613323 0.596172 O\n0.826497 0.386677 0.403828 O\n0.560053 0.410297 0.597803 O\n0.439947 0.589703 0.402197 O\n0.577599 0.986580 0.395836 O\n0.422401 0.013420 0.604164 O\n0.738687 0.785420 0.609386 O\n0.261313 0.214580 0.390614 O\n0.025014 0.766922 0.406185 O\n0.974986 0.233078 0.593815 O\n",
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{
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{
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{
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"structure_string": "Mn1 Ni1 As1\n1.0\n0.000000 5.019130 5.019130\n5.019130 0.000000 5.019130\n5.019130 5.019130 0.000000\nMn Ni As\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Ni\n0.500000 0.500000 0.500000 As\n",
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"structure_string": "Mg4 V4 O14\n1.0\n5.043976 0.000000 0.000000\n-0.835543 5.429679 0.000000\n-2.210834 -2.534133 10.146461\nMg V O\n4 4 14\ndirect\n0.514723 0.792448 0.086513 Mg\n0.485277 0.207552 0.913487 Mg\n0.429970 0.212659 0.417940 Mg\n0.570030 0.787341 0.582060 Mg\n0.037977 0.349842 0.641174 V\n0.962023 0.650158 0.358826 V\n0.852297 0.797865 0.868528 V\n0.147703 0.202135 0.131472 V\n0.288941 0.445628 0.560356 O\n0.711059 0.554372 0.439644 O\n0.622936 0.953224 0.783228 O\n0.377064 0.046776 0.216772 O\n0.760942 0.116057 0.541372 O\n0.239058 0.883943 0.458628 O\n0.311688 0.425528 0.067248 O\n0.688312 0.574472 0.932752 O\n0.905601 0.623811 0.714735 O\n0.094399 0.376189 0.285265 O\n0.208405 0.926151 0.962084 O\n0.791595 0.073849 0.037916 O\n0.182699 0.235048 0.765933 O\n0.817301 0.764952 0.234067 O\n",
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{
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{
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"id": "mp-759940",
"created_at": "2022-09-04T14:39:33.966618Z",
"structure_string": "Li10 V8 O24 F2\n1.0\n10.144244 0.000000 0.000000\n0.000000 4.693090 0.000000\n0.000000 4.606101 10.018057\nLi V O F\n10 8 24 2\ndirect\n0.156132 0.300294 0.137327 Li\n0.500000 0.000000 0.500000 Li\n0.138081 0.621048 0.840847 Li\n0.656132 0.699706 0.362673 Li\n0.638081 0.378952 0.659153 Li\n0.000000 0.000000 0.000000 Li\n0.361919 0.621048 0.340847 Li\n0.343868 0.300294 0.637327 Li\n0.861919 0.378952 0.159153 Li\n0.843868 0.699706 0.862673 Li\n0.158136 0.965974 0.480137 V\n0.485431 0.612565 0.838590 V\n0.658136 0.034026 0.019863 V\n0.014569 0.612565 0.338590 V\n0.985431 0.387435 0.661410 V\n0.341864 0.965974 0.980137 V\n0.514569 0.387435 0.161410 V\n0.841864 0.034026 0.519863 V\n0.478229 0.088203 0.307163 O\n0.697166 0.888476 0.495809 O\n0.690077 0.225258 0.127019 O\n0.960292 0.789458 0.461588 O\n0.893042 0.660157 0.698321 O\n0.649232 0.392443 0.859423 O\n0.460292 0.210542 0.038412 O\n0.190077 0.774742 0.372981 O\n0.149232 0.607557 0.640577 O\n0.393042 0.339843 0.801679 O\n0.978229 0.911797 0.192837 O\n0.197166 0.111524 0.004191 O\n0.802834 0.888476 0.995809 O\n0.021771 0.088203 0.807163 O\n0.606958 0.660157 0.198321 O\n0.850768 0.392443 0.359423 O\n0.809923 0.225258 0.627019 O\n0.539708 0.789458 0.961588 O\n0.350768 0.607557 0.140577 O\n0.106958 0.339843 0.301679 O\n0.039708 0.210542 0.538412 O\n0.309923 0.774742 0.872981 O\n0.302834 0.111524 0.504191 O\n0.521771 0.911797 0.692837 O\n0.000000 0.500000 0.000000 F\n0.500000 0.500000 0.500000 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.12975398790004,
"density_atomic": 0.09225514770671449,
"volume": 476.93815568838556,
"volume_molar": 6.527701607659665,
"formula_full": "Li10 V8 O24 F2",
"formula_reduced": "Li5V4O12F",
"formula_anonymous": "AB4C5D12",
"energy": -321.82405651,
"energy_per_atom": -7.3141831024999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.81205651,
"band_gap": 2.2269,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.28e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.040000Z",
"spacegroup": 14
}
]
}