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{
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{
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{
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{
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{
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{
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"density_atomic": 0.10066044456894647,
"volume": 357.6379992574156,
"volume_molar": 5.982628812924811,
"formula_full": "H24 O12",
"formula_reduced": "H2O",
"formula_anonymous": "AB2",
"energy": -186.90556071,
"energy_per_atom": -5.1918211308333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.66156071,
"band_gap": 5.5287,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.484000Z",
"spacegroup": 185
},
{
"id": "mp-1233984",
"created_at": "2022-09-04T14:42:05.261925Z",
"structure_string": "Ca1 Tb4 P4 O16\n1.0\n0.234477 -0.876794 6.467548\n6.479520 -0.412923 -1.393444\n-0.719552 8.381222 -0.997225\nCa Tb P O\n1 4 4 16\ndirect\n0.992758 0.478511 0.546687 Ca\n0.389422 0.161218 0.614095 Tb\n0.800330 0.665827 0.903272 Tb\n0.678563 0.853719 0.316874 Tb\n0.079955 0.245062 0.165545 Tb\n0.896828 0.136483 0.725902 P\n0.355961 0.737286 0.854824 P\n0.154171 0.798753 0.301388 P\n0.628027 0.342024 0.180367 P\n0.168741 0.276681 0.434287 O\n0.518275 0.764783 0.029459 O\n0.061829 0.800422 0.453226 O\n0.389870 0.267501 0.091832 O\n0.897433 0.046244 0.891946 O\n0.436199 0.571010 0.747506 O\n0.976922 0.868473 0.166637 O\n0.668556 0.514013 0.333980 O\n0.721305 0.963124 0.587517 O\n0.116631 0.648620 0.844213 O\n0.367197 0.964714 0.349016 O\n0.766948 0.421864 0.065628 O\n0.754180 0.328364 0.716833 O\n0.370857 0.940042 0.787004 O\n0.201761 0.594778 0.234375 O\n0.742699 0.170485 0.250179 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Ca",
"Tb",
"P",
"O"
],
"chemical_system": "Ca-O-P-Tb",
"density": 5.072298207410412,
"density_atomic": 0.07233852166752563,
"volume": 345.5973307680001,
"volume_molar": 8.324943088660703,
"formula_full": "Ca1 Tb4 P4 O16",
"formula_reduced": "CaTb4(PO4)4",
"formula_anonymous": "AB4C4D16",
"energy": -204.5949553,
"energy_per_atom": -8.183798212000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.6029553,
"band_gap": 3.9311,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.949000Z",
"spacegroup": 1
}
]
}