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{
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{
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{
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{
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{
"id": "mp-1204400",
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"structure_string": "Bi2 H12 C6 S12 N6\n1.0\n6.236919 0.000000 0.000000\n-0.624544 8.500939 0.000000\n-1.175561 -2.985642 12.529288\nBi H C S N\n2 12 6 12 6\ndirect\n0.960791 0.358097 0.812538 Bi\n0.039209 0.641903 0.187462 Bi\n0.461825 0.751186 0.663299 H\n0.538175 0.248814 0.336701 H\n0.637045 0.707899 0.764432 H\n0.362955 0.292101 0.235568 H\n0.664116 0.038072 0.080537 H\n0.335884 0.961928 0.919463 H\n0.907120 0.131175 0.152920 H\n0.092880 0.868825 0.847080 H\n0.689904 0.862676 0.503813 H\n0.310096 0.137324 0.496187 H\n0.923769 0.802557 0.564756 H\n0.076231 0.197443 0.435244 H\n0.337005 0.581201 0.737641 C\n0.662995 0.418799 0.262359 C\n0.848538 0.177425 0.004287 C\n0.151462 0.822575 0.995713 C\n0.860558 0.037660 0.623441 C\n0.139442 0.962340 0.376559 C\n0.397340 0.478194 0.834776 S\n0.602660 0.521806 0.165224 S\n0.674323 0.137701 0.890160 S\n0.325677 0.862299 0.109840 S\n0.090580 0.297967 0.017864 S\n0.909420 0.702033 0.982136 S\n0.688478 0.181725 0.617663 S\n0.311522 0.818275 0.382337 S\n0.099605 0.080597 0.708122 S\n0.900395 0.919403 0.291878 S\n0.087986 0.554552 0.665105 S\n0.912014 0.445448 0.334895 S\n0.492801 0.684252 0.717781 N\n0.507199 0.315748 0.282219 N\n0.802301 0.112838 0.085284 N\n0.197699 0.887162 0.914716 N\n0.816797 0.887092 0.562541 N\n0.183203 0.112908 0.437459 N\n",
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{
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{
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{
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{
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{
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"structure_string": "Ag2 Bi4 Se6 Cl2\n1.0\n4.149315 0.000000 0.000000\n0.000000 8.150123 0.000000\n0.000000 2.773238 10.965373\nAg Bi Se Cl\n2 4 6 2\ndirect\n0.750000 0.047113 0.587058 Ag\n0.250000 0.952887 0.412942 Ag\n0.250000 0.809003 0.934253 Bi\n0.750000 0.190997 0.065747 Bi\n0.750000 0.532653 0.656275 Bi\n0.250000 0.467347 0.343725 Bi\n0.250000 0.795912 0.665503 Se\n0.250000 0.955560 0.150138 Se\n0.250000 0.309768 0.587890 Se\n0.750000 0.690232 0.412110 Se\n0.750000 0.204088 0.334497 Se\n0.750000 0.044440 0.849862 Se\n0.250000 0.403361 0.902062 Cl\n0.750000 0.596639 0.097938 Cl\n",
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{
"id": "mp-40161",
"created_at": "2022-09-04T14:41:10.885130Z",
"structure_string": "Na2 Hf4 P6 O24\n1.0\n8.044011 -4.429011 0.000000\n8.044011 4.429011 0.000000\n5.605410 0.000000 7.273352\nNa Hf P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.145579 0.145579 0.145579 Hf\n0.354421 0.354421 0.354421 Hf\n0.645579 0.645579 0.645579 Hf\n0.854421 0.854421 0.854421 Hf\n0.040560 0.459440 0.750000 P\n0.459440 0.750000 0.040560 P\n0.750000 0.040560 0.459440 P\n0.250000 0.959440 0.540560 P\n0.540560 0.250000 0.959440 P\n0.959440 0.540560 0.250000 P\n0.563827 0.418129 0.780640 O\n0.780640 0.563827 0.418129 O\n0.418129 0.780640 0.563827 O\n0.877330 0.494368 0.713156 O\n0.494368 0.713156 0.877330 O\n0.713156 0.877330 0.494368 O\n0.005632 0.622670 0.786844 O\n0.622670 0.786844 0.005632 O\n0.786844 0.005632 0.622670 O\n0.936173 0.719360 0.081871 O\n0.081871 0.936173 0.719360 O\n0.719360 0.081871 0.936173 O\n0.280640 0.918129 0.063827 O\n0.918129 0.063827 0.280640 O\n0.063827 0.280640 0.918129 O\n0.213156 0.994368 0.377330 O\n0.377330 0.213156 0.994368 O\n0.994368 0.377330 0.213156 O\n0.286844 0.122670 0.505632 O\n0.505632 0.286844 0.122670 O\n0.122670 0.505632 0.286844 O\n0.581871 0.219360 0.436173 O\n0.219360 0.436173 0.581871 O\n0.436173 0.581871 0.219360 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Na",
"Hf",
"P",
"O"
],
"chemical_system": "Hf-Na-O-P",
"density": 4.260699097077894,
"density_atomic": 0.06946379146776722,
"volume": 518.255615469893,
"volume_molar": 8.669467405611469,
"formula_full": "Na2 Hf4 P6 O24",
"formula_reduced": "NaHf2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -310.75996042,
"energy_per_atom": -8.632221122777779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.27196042,
"band_gap": 5.0443,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.342000Z",
"spacegroup": 167
}
]
}