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{
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{
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"formula_full": "Na6 Ni4 P4 C4 O28",
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{
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{
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"structure_string": "Ca2 Ir4\n1.0\n0.000000 3.796473 3.796473\n3.796473 0.000000 3.796473\n3.796473 3.796473 0.000000\nCa Ir\n2 4\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ca\n0.625000 0.625000 0.625000 Ir\n0.125000 0.625000 0.625000 Ir\n0.625000 0.125000 0.625000 Ir\n0.625000 0.625000 0.125000 Ir\n",
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{
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"formula_full": "V5 N4 O1",
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{
"id": "mp-631257",
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"structure_string": "As1 Se1 Br1\n1.0\n0.000000 3.414153 3.414153\n3.414153 0.000000 3.414153\n3.414153 3.414153 0.000000\nAs Se Br\n1 1 1\ndirect\n0.000000 0.000000 0.000000 As\n0.250000 0.250000 0.250000 Se\n0.500000 0.500000 0.500000 Br\n",
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{
"id": "mp-978272",
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"structure_string": "Mg3 Br1\n1.0\n-2.176078 2.176078 5.373437\n2.176078 -2.176078 5.373437\n2.176078 2.176078 -5.373437\nMg Br\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.250000 0.750000 0.500000 Mg\n0.000000 0.000000 0.000000 Br\n",
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{
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"structure_string": "Mg1 Ti2 Zn2 P2 O10\n1.0\n3.728222 0.077699 4.309661\n-3.215305 6.788342 0.103685\n0.183969 0.208559 8.497443\nMg Ti Zn P O\n1 2 2 2 10\ndirect\n0.064692 0.814841 0.080652 Mg\n0.423283 0.463294 0.552809 Ti\n0.497498 0.994401 0.511473 Ti\n0.389809 0.279606 0.252514 Zn\n0.736362 0.824992 0.637494 Zn\n0.520056 0.275479 0.829156 P\n0.460197 0.727788 0.177782 P\n0.767914 0.216830 0.580380 O\n0.400873 0.427564 0.808122 O\n0.300396 0.846905 0.367128 O\n0.527359 0.565746 0.245003 O\n0.162234 0.632528 0.197623 O\n0.901158 0.872795 0.901304 O\n0.769077 0.352675 0.858441 O\n0.129734 0.090815 0.089458 O\n0.557251 0.735873 0.491299 O\n0.465463 0.230405 0.436897 O\n",
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{
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"id": "mp-1198486",
"created_at": "2022-09-04T14:39:38.947014Z",
"structure_string": "Yb10 B4 O12 F18\n1.0\n3.128924 10.443158 0.000000\n-3.128924 10.443158 0.000000\n0.000000 0.919556 8.255662\nYb B O F\n10 4 12 18\ndirect\n0.842714 0.586217 0.685767 Yb\n0.413783 0.157286 0.814233 Yb\n0.157286 0.413783 0.314233 Yb\n0.586217 0.842714 0.185767 Yb\n0.030064 0.216422 0.106407 Yb\n0.783578 0.969936 0.393593 Yb\n0.969936 0.783578 0.893593 Yb\n0.216422 0.030064 0.606407 Yb\n0.673417 0.326583 0.750000 Yb\n0.326583 0.673417 0.250000 Yb\n0.549981 0.632759 0.945827 B\n0.367241 0.450019 0.554173 B\n0.450019 0.367241 0.054173 B\n0.632759 0.549981 0.445827 B\n0.362670 0.807627 0.049568 O\n0.192373 0.637330 0.450432 O\n0.637330 0.192373 0.950432 O\n0.807627 0.362670 0.549568 O\n0.681477 0.631146 0.954195 O\n0.368854 0.318523 0.545805 O\n0.318523 0.368854 0.045805 O\n0.631146 0.681477 0.454195 O\n0.681501 0.491945 0.281587 O\n0.508055 0.318499 0.218413 O\n0.318499 0.508055 0.718413 O\n0.491945 0.681501 0.781587 O\n0.118219 0.303028 0.526828 F\n0.696972 0.881781 0.973172 F\n0.881781 0.696972 0.473172 F\n0.303028 0.118219 0.026828 F\n0.015677 0.262971 0.819698 F\n0.737029 0.984323 0.680302 F\n0.984323 0.737029 0.180302 F\n0.262971 0.015677 0.319698 F\n0.009378 0.990622 0.750000 F\n0.990622 0.009378 0.250000 F\n0.482931 0.936617 0.687864 F\n0.063383 0.517069 0.812136 F\n0.517069 0.063383 0.312136 F\n0.936617 0.482931 0.187864 F\n0.683704 0.408462 0.995038 F\n0.591538 0.316296 0.504962 F\n0.316296 0.591538 0.004962 F\n0.408462 0.683704 0.495038 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Yb",
"B",
"O",
"F"
],
"chemical_system": "B-F-O-Yb",
"density": 7.102355087817738,
"density_atomic": 0.08155374589594018,
"volume": 539.5215083822454,
"volume_molar": 7.384260151194095,
"formula_full": "Yb10 B4 O12 F18",
"formula_reduced": "Yb5B2(O2F3)3",
"formula_anonymous": "A2B5C6D9",
"energy": -281.46146343,
"energy_per_atom": -6.396851441590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.90146343,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0004664,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.752000Z",
"spacegroup": 15
}
]
}