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{
"id": "mp-1207773",
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{
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"created_at": "2022-09-04T14:39:13.201697Z",
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{
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"structure_string": "P4 Cl8 O4 F4\n1.0\n5.760865 0.000000 0.000000\n0.000000 9.778510 0.000000\n0.000000 4.406903 9.011612\nP Cl O F\n4 8 4 4\ndirect\n0.368559 0.450563 0.225680 P\n0.631441 0.549437 0.774320 P\n0.131441 0.950563 0.225680 P\n0.868559 0.049437 0.774320 P\n0.586661 0.618764 0.197089 Cl\n0.702878 0.098175 0.583613 Cl\n0.913339 0.118764 0.197089 Cl\n0.413339 0.381236 0.802911 Cl\n0.086661 0.881236 0.802911 Cl\n0.202878 0.401825 0.416387 Cl\n0.297122 0.901825 0.416387 Cl\n0.797122 0.598175 0.583613 Cl\n0.028627 0.819225 0.213801 O\n0.528627 0.680775 0.786199 O\n0.471373 0.319225 0.213801 O\n0.971373 0.180775 0.786199 O\n0.174136 0.533460 0.108379 F\n0.674136 0.966540 0.891621 F\n0.825864 0.466540 0.891621 F\n0.325864 0.033460 0.108379 F\n",
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{
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{
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"structure_string": "K2 Sn6 Au6\n1.0\n4.788227 0.000000 0.000000\n0.000000 7.818447 0.000000\n0.000000 0.000000 9.492255\nK Sn Au\n2 6 6\ndirect\n0.000000 0.500000 0.260573 K\n0.500000 0.000000 0.739427 K\n0.500000 0.202717 0.121918 Sn\n0.500000 0.797283 0.121918 Sn\n0.000000 0.702717 0.878082 Sn\n0.000000 0.297283 0.878082 Sn\n0.000000 0.000000 0.385212 Sn\n0.500000 0.500000 0.614788 Sn\n0.500000 0.788888 0.418373 Au\n0.000000 0.000000 0.070766 Au\n0.500000 0.500000 0.929234 Au\n0.000000 0.711112 0.581627 Au\n0.000000 0.288888 0.581627 Au\n0.500000 0.211112 0.418373 Au\n",
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{
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{
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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.263000Z",
"spacegroup": 38
},
{
"id": "mp-10232",
"created_at": "2022-09-04T14:43:15.820098Z",
"structure_string": "Na1 Mn1 Se2\n1.0\n2.012879 -3.486408 0.000000\n2.012879 3.486408 0.000000\n0.000000 0.000000 7.234137\nNa Mn Se\n1 1 2\ndirect\n0.000000 0.000000 0.227119 Na\n0.333333 0.666667 0.665617 Mn\n0.333333 0.666667 0.982882 Se\n0.666667 0.333333 0.523482 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Mn",
"Se"
],
"chemical_system": "Mn-Na-Se",
"density": 3.8571661784080344,
"density_atomic": 0.03939556996111873,
"volume": 101.53425890138868,
"volume_molar": 15.286339976661141,
"formula_full": "Na1 Mn1 Se2",
"formula_reduced": "NaMnSe2",
"formula_anonymous": "ABC2",
"energy": -20.56456376,
"energy_per_atom": -5.14114094,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.62056376,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0014023,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.116000Z",
"spacegroup": 156
}
]
}