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{
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{
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{
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{
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"structure_string": "Mg1 Sn3\n1.0\n1.668345 -2.889658 0.000000\n1.668345 2.889658 0.000000\n0.000000 0.000000 10.878178\nMg Sn\n1 3\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Sn\n0.666667 0.333333 0.733493 Sn\n0.666667 0.333333 0.266507 Sn\n",
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{
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"structure_string": "P8 S28\n1.0\n11.469366 0.000000 0.000000\n0.000000 6.717458 0.000000\n0.000000 0.919024 13.060640\nP S\n8 28\ndirect\n0.186173 0.985626 0.599160 P\n0.686173 0.014374 0.900840 P\n0.813827 0.014374 0.400840 P\n0.313827 0.985626 0.099160 P\n0.794076 0.666158 0.820452 P\n0.294076 0.333842 0.679548 P\n0.205924 0.333842 0.179548 P\n0.705924 0.666158 0.320452 P\n0.277015 0.930990 0.944497 S\n0.777015 0.069010 0.555503 S\n0.722985 0.069010 0.055503 S\n0.222985 0.930990 0.444497 S\n0.761449 0.609004 0.665338 S\n0.261449 0.390996 0.834662 S\n0.238551 0.390996 0.334662 S\n0.738551 0.609004 0.165338 S\n0.663287 0.847078 0.607202 S\n0.163287 0.152922 0.892798 S\n0.336713 0.152922 0.392798 S\n0.836713 0.847078 0.107202 S\n0.849220 0.967874 0.825703 S\n0.349220 0.032126 0.674297 S\n0.150780 0.032126 0.174297 S\n0.650780 0.967874 0.325703 S\n0.629588 0.714895 0.893264 S\n0.129588 0.285105 0.606736 S\n0.370412 0.285105 0.106736 S\n0.870412 0.714895 0.393264 S\n0.079684 0.777248 0.649376 S\n0.579684 0.222752 0.850624 S\n0.920316 0.222752 0.350624 S\n0.420316 0.777248 0.149376 S\n0.897946 0.459789 0.876550 S\n0.397946 0.540211 0.623450 S\n0.102054 0.540211 0.123450 S\n0.602054 0.459789 0.376550 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
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],
"chemical_system": "P-S",
"density": 1.89050181837426,
"density_atomic": 0.03577615557291005,
"volume": 1006.2568049446724,
"volume_molar": 16.832833666901895,
"formula_full": "P8 S28",
"formula_reduced": "P2S7",
"formula_anonymous": "A2B7",
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"energy_per_atom": -4.932208475555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.47550511999998,
"band_gap": 2.1425,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013451,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.641000Z",
"spacegroup": 14
},
{
"id": "mp-182",
"created_at": "2022-09-04T14:41:57.162227Z",
"structure_string": "Sr1 Ga2\n1.0\n2.178442 -3.773172 0.000000\n2.178442 3.773172 0.000000\n0.000000 0.000000 4.824023\nSr Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"Ga"
],
"chemical_system": "Ga-Sr",
"density": 4.754548008729985,
"density_atomic": 0.037829385335511896,
"volume": 79.30342968548804,
"volume_molar": 15.919213877225717,
"formula_full": "Sr1 Ga2",
"formula_reduced": "SrGa2",
"formula_anonymous": "AB2",
"energy": -9.24607358,
"energy_per_atom": -3.0820245266666664,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.24607358,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001121,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.854000Z",
"spacegroup": 191
}
]
}