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"structure_string": "Te12 Rh2 Br6\n1.0\n5.568077 -7.725719 0.000000\n5.568077 7.725719 0.000000\n-5.151375 0.000000 8.009591\nTe Rh Br\n12 2 6\ndirect\n0.929094 0.170210 0.185654 Te\n0.185654 0.929094 0.170210 Te\n0.170210 0.185654 0.929094 Te\n0.685654 0.670210 0.429094 Te\n0.429094 0.685654 0.670210 Te\n0.670210 0.429094 0.685654 Te\n0.070906 0.829790 0.814346 Te\n0.814346 0.070906 0.829790 Te\n0.829790 0.814346 0.070906 Te\n0.314346 0.329790 0.570906 Te\n0.570906 0.314346 0.329790 Te\n0.329790 0.570906 0.314346 Te\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n0.987257 0.512743 0.250000 Br\n0.250000 0.987257 0.512743 Br\n0.512743 0.250000 0.987257 Br\n0.750000 0.012743 0.487257 Br\n0.487257 0.750000 0.012743 Br\n0.012743 0.487257 0.750000 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Rh",
"Br"
],
"chemical_system": "Br-Rh-Te",
"density": 5.340963635622521,
"density_atomic": 0.02902321504476818,
"volume": 689.1035320914684,
"volume_molar": 20.749392342340002,
"formula_full": "Te12 Rh2 Br6",
"formula_reduced": "Te6RhBr3",
"formula_anonymous": "AB3C6",
"energy": -72.02510308999999,
"energy_per_atom": -3.6012551544999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.82110309,
"band_gap": 1.1601,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006536,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:42.121000Z",
"spacegroup": 167
},
{
"id": "mp-559931",
"created_at": "2022-09-04T14:48:26.978887Z",
"structure_string": "V2 F6\n1.0\n4.819199 -2.646101 0.000000\n4.819199 2.646101 0.000000\n3.366291 0.000000 4.346794\nV F\n2 6\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.750000 0.151741 0.348259 F\n0.348259 0.750000 0.151741 F\n0.848259 0.651741 0.250000 F\n0.651741 0.250000 0.848259 F\n0.250000 0.848259 0.651741 F\n0.151741 0.348259 0.750000 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"F"
],
"chemical_system": "F-V",
"density": 3.2334633014032264,
"density_atomic": 0.07216218179055467,
"volume": 110.86139306623795,
"volume_molar": 8.345286423682163,
"formula_full": "V2 F6",
"formula_reduced": "VF3",
"formula_anonymous": "AB3",
"energy": -55.41311534,
"energy_per_atom": -6.9266394175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.24111534,
"band_gap": 1.3258,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0128042,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:20.482000Z",
"spacegroup": 167
},
{
"id": "mp-23716",
"created_at": "2022-09-04T14:39:05.883125Z",
"structure_string": "Ca4 Mn2 As4 H8 O20\n1.0\n13.167344 0.000000 0.000000\n0.000000 5.791706 0.000000\n0.000000 1.852983 5.658882\nCa Mn As H O\n4 2 4 8 20\ndirect\n0.880003 0.758395 0.568744 Ca\n0.380003 0.741605 0.431256 Ca\n0.119997 0.241605 0.431256 Ca\n0.619997 0.258395 0.568744 Ca\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.877852 0.428746 0.223936 As\n0.377852 0.071254 0.776064 As\n0.122148 0.571254 0.776064 As\n0.622148 0.928746 0.223936 As\n0.710422 0.498585 0.893928 H\n0.210422 0.001415 0.106072 H\n0.289578 0.501415 0.106072 H\n0.789578 0.998585 0.893928 H\n0.655921 0.694922 0.683819 H\n0.155921 0.805078 0.316181 H\n0.344079 0.305078 0.316181 H\n0.844079 0.194922 0.683819 H\n0.643100 0.531659 0.803721 O\n0.143100 0.968341 0.196279 O\n0.961881 0.651260 0.247290 O\n0.461881 0.848740 0.752710 O\n0.038119 0.348740 0.752710 O\n0.538119 0.151260 0.247290 O\n0.945739 0.158248 0.288269 O\n0.445739 0.341752 0.711731 O\n0.054261 0.841752 0.711731 O\n0.554261 0.658248 0.288269 O\n0.825242 0.502098 0.949804 O\n0.325242 0.997902 0.050196 O\n0.174758 0.497902 0.050196 O\n0.674758 0.002098 0.949804 O\n0.793426 0.417376 0.450186 O\n0.293426 0.082624 0.549814 O\n0.206574 0.582624 0.549814 O\n0.706574 0.917376 0.450186 O\n0.856900 0.031659 0.803721 O\n0.356900 0.468341 0.196279 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
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"Mn",
"As",
"H",
"O"
],
"chemical_system": "As-Ca-H-Mn-O",
"density": 3.4550498793785867,
"density_atomic": 0.08805383364692952,
"volume": 431.55418027986195,
"volume_molar": 6.839157945294065,
"formula_full": "Ca4 Mn2 As4 H8 O20",
"formula_reduced": "Ca2MnAs2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -250.86050088,
"energy_per_atom": -6.601592128421053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -233.78450088,
"band_gap": 2.2674,
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"is_magnetic": true,
"total_magnetization": 10.0029854,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.786000Z",
"spacegroup": 14
}
]
}