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{
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{
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{
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{
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{
"id": "mp-624243",
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"structure_string": "Fe12 W12 C2\n1.0\n0.000000 5.463593 5.463593\n5.463593 0.000000 5.463593\n5.463593 5.463593 0.000000\nFe W C\n12 12 2\ndirect\n0.921135 0.236596 0.921135 Fe\n0.328865 0.013404 0.328865 Fe\n0.328865 0.328865 0.328865 Fe\n0.013404 0.328865 0.328865 Fe\n0.921135 0.921135 0.236596 Fe\n0.236596 0.921135 0.921135 Fe\n0.328865 0.328865 0.013404 Fe\n0.125000 0.125000 0.625000 Fe\n0.921135 0.921135 0.921135 Fe\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.301683 0.698317 0.698317 W\n0.301683 0.301683 0.698317 W\n0.551683 0.948317 0.551683 W\n0.948317 0.551683 0.551683 W\n0.551683 0.948317 0.948317 W\n0.698317 0.301683 0.301683 W\n0.948317 0.551683 0.948317 W\n0.301683 0.698317 0.301683 W\n0.551683 0.551683 0.948317 W\n0.698317 0.301683 0.698317 W\n0.698317 0.698317 0.301683 W\n0.948317 0.948317 0.551683 W\n0.750000 0.750000 0.750000 C\n0.500000 0.500000 0.500000 C\n",
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{
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"structure_string": "Lu4 Mg4 Se12\n1.0\n7.364829 0.000000 -3.307998\n0.000000 12.043760 0.000000\n-2.098305 0.000000 7.013339\nLu Mg Se\n4 4 12\ndirect\n0.009743 0.000000 0.227876 Lu\n0.990257 0.000000 0.772124 Lu\n0.509743 0.500000 0.227876 Lu\n0.490257 0.500000 0.772124 Lu\n0.000000 0.327941 0.000000 Mg\n0.000000 0.672059 0.000000 Mg\n0.500000 0.827941 0.000000 Mg\n0.500000 0.172059 0.000000 Mg\n0.259082 0.154354 0.223667 Se\n0.740918 0.845646 0.776333 Se\n0.740918 0.154354 0.776333 Se\n0.259082 0.845646 0.223667 Se\n0.759082 0.654354 0.223667 Se\n0.240918 0.345646 0.776333 Se\n0.240918 0.654354 0.776333 Se\n0.759082 0.345646 0.223667 Se\n0.290454 0.000000 0.711393 Se\n0.709546 0.000000 0.288607 Se\n0.790454 0.500000 0.711393 Se\n0.209546 0.500000 0.288607 Se\n",
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{
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"structure_string": "Ba3 Sn1 F6\n1.0\n-3.600255 -6.121385 4.800162\n-5.023565 6.157504 -2.835600\n2.303615 3.448097 -7.221533\nBa Sn F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Sn\n0.920676 0.395985 0.665900 F\n0.079324 0.604015 0.334100 F\n0.619162 0.689405 0.396218 F\n0.380838 0.310595 0.603782 F\n0.505047 0.842025 0.913871 F\n0.494953 0.157975 0.086129 F\n",
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"nsites": 42,
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"elements": [
"Ta",
"Bi",
"O"
],
"chemical_system": "Bi-O-Ta",
"density": 8.862003486131751,
"density_atomic": 0.06992532198323481,
"volume": 600.6407808900738,
"volume_molar": 8.612246020753197,
"formula_full": "Ta6 Bi8 O28",
"formula_reduced": "Ta3(Bi2O7)2",
"formula_anonymous": "A3B4C14",
"energy": -345.20452622,
"energy_per_atom": -8.219155386190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.96852622,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0268249,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.378000Z",
"spacegroup": 15
}
]
}