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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": "Hf8 Se12\n1.0\n3.219621 5.580188 0.000000\n-3.219621 5.580188 0.000000\n0.000000 3.721626 12.673450\nHf Se\n8 12\ndirect\n0.255884 0.087738 0.231564 Hf\n0.087738 0.255884 0.731564 Hf\n0.166923 0.999309 0.498631 Hf\n0.832314 0.668857 0.498388 Hf\n0.502482 0.333989 0.498581 Hf\n0.333989 0.502482 0.998581 Hf\n0.999309 0.166923 0.998631 Hf\n0.668857 0.832314 0.998388 Hf\n0.378639 0.210583 0.869903 Se\n0.709906 0.546969 0.866763 Se\n0.045067 0.875988 0.866618 Se\n0.546969 0.709906 0.366763 Se\n0.875988 0.045067 0.366618 Se\n0.210583 0.378639 0.369903 Se\n0.291741 0.775936 0.128268 Se\n0.636440 0.124602 0.127769 Se\n0.944472 0.471709 0.127998 Se\n0.124602 0.636440 0.627769 Se\n0.471709 0.944472 0.627998 Se\n0.775936 0.291741 0.628268 Se\n",
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{
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{
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"id": "mp-761148",
"created_at": "2022-09-04T14:48:01.255983Z",
"structure_string": "Ti9 Sn1 O20\n1.0\n3.305028 6.842163 0.000000\n-3.305028 6.842163 0.000000\n0.000000 0.566903 7.236667\nTi Sn O\n9 1 20\ndirect\n0.297650 0.297650 0.698159 Ti\n0.295609 0.295609 0.204160 Ti\n0.702350 0.702350 0.301841 Ti\n0.500000 0.500000 0.500000 Ti\n0.704391 0.704391 0.795840 Ti\n0.098988 0.098988 0.402374 Ti\n0.901012 0.901012 0.597626 Ti\n0.100244 0.100244 0.902083 Ti\n0.899756 0.899756 0.097917 Ti\n0.500000 0.500000 0.000000 Sn\n0.606694 0.995545 0.699020 O\n0.995545 0.606694 0.699020 O\n0.393306 0.004455 0.300980 O\n0.638931 0.638931 0.556319 O\n0.760023 0.760023 0.046906 O\n0.562719 0.562719 0.250224 O\n0.161664 0.161664 0.640590 O\n0.361069 0.361069 0.443681 O\n0.004455 0.393306 0.300980 O\n0.805991 0.194009 0.500000 O\n0.404605 0.807096 0.893665 O\n0.807096 0.404605 0.893665 O\n0.194009 0.805991 0.500000 O\n0.595395 0.192904 0.106335 O\n0.239977 0.239977 0.953094 O\n0.838336 0.838336 0.359410 O\n0.437281 0.437281 0.749776 O\n0.038943 0.038943 0.154745 O\n0.961057 0.961057 0.845255 O\n0.192904 0.595395 0.106335 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ti",
"Sn",
"O"
],
"chemical_system": "O-Sn-Ti",
"density": 4.4114568907196645,
"density_atomic": 0.09166089870546397,
"volume": 327.29332162015646,
"volume_molar": 6.570021508681779,
"formula_full": "Ti9 Sn1 O20",
"formula_reduced": "Ti9SnO20",
"formula_anonymous": "AB9C20",
"energy": -273.57260335,
"energy_per_atom": -9.119086778333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.83260335,
"band_gap": 1.7902,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.635000Z",
"spacegroup": 12
}
]
}