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"structure_string": "Li4 V2 Fe2 P4 O16 F4\n1.0\n5.225180 -0.007204 -0.018452\n2.387815 2.454760 6.561311\n-1.381011 -8.192270 6.521885\nLi V Fe P O F\n4 2 2 4 16 4\ndirect\n0.461858 0.620717 0.191886 Li\n0.961874 0.120742 0.691895 Li\n0.538143 0.379285 0.808113 Li\n0.038127 0.879259 0.308104 Li\n0.499995 0.500003 0.499999 V\n0.000006 0.000001 0.999999 V\n0.999991 0.499979 0.000013 Fe\n0.499998 0.000002 0.499998 Fe\n0.998716 0.441032 0.320752 P\n0.498749 0.940937 0.820759 P\n0.001284 0.558969 0.679248 P\n0.501252 0.059063 0.179240 P\n0.745936 0.536848 0.377278 O\n0.246075 0.036895 0.877276 O\n0.254064 0.463153 0.622721 O\n0.753925 0.963107 0.122723 O\n0.645031 0.716033 0.894211 O\n0.144945 0.216052 0.394209 O\n0.354970 0.283968 0.105789 O\n0.855056 0.783949 0.605790 O\n0.862840 0.486715 0.170919 O\n0.362917 0.986761 0.670900 O\n0.137161 0.513286 0.829081 O\n0.637083 0.013240 0.329100 O\n0.796223 0.444890 0.667079 O\n0.296026 0.944970 0.166886 O\n0.203778 0.555111 0.332921 O\n0.703975 0.055032 0.833113 O\n0.834847 0.301065 0.963847 F\n0.334905 0.800834 0.463844 F\n0.165153 0.698936 0.036153 F\n0.665095 0.199167 0.536155 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
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"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.171988641909832,
"density_atomic": 0.08767284941949426,
"volume": 364.99327000183854,
"volume_molar": 6.868877651261742,
"formula_full": "Li4 V2 Fe2 P4 O16 F4",
"formula_reduced": "Li2VFeP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -237.46884779,
"energy_per_atom": -7.4209014934375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.71684779,
"band_gap": 1.368,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.584000Z",
"spacegroup": 2
},
{
"id": "mp-756058",
"created_at": "2022-09-04T14:39:08.281844Z",
"structure_string": "Li2 Cr3 Fe1 O8\n1.0\n2.942791 5.147798 0.000000\n-2.942791 5.147798 0.000000\n0.000000 3.405596 4.934163\nLi Cr Fe O\n2 3 1 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500000 Fe\n0.739100 0.739100 0.295158 O\n0.771091 0.270824 0.711714 O\n0.757753 0.757753 0.704678 O\n0.270824 0.771091 0.711714 O\n0.729176 0.228909 0.288286 O\n0.242247 0.242247 0.295321 O\n0.228909 0.729176 0.288286 O\n0.260900 0.260900 0.704842 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 3.928915113124177,
"density_atomic": 0.09364910511534814,
"volume": 149.4942208231047,
"volume_molar": 6.430537432880426,
"formula_full": "Li2 Cr3 Fe1 O8",
"formula_reduced": "Li2Cr3FeO8",
"formula_anonymous": "AB2C3D8",
"energy": -109.75713542,
"energy_per_atom": -7.839795387142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -96.00813542,
"band_gap": 0.3826,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0006638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.591000Z",
"spacegroup": 12
},
{
"id": "mp-756059",
"created_at": "2022-09-04T14:48:08.292481Z",
"structure_string": "Li1 Mn4 B4 O12\n1.0\n5.791377 0.000000 0.000000\n-2.496181 8.753714 0.000000\n-2.013459 -0.859608 4.859389\nLi Mn B O\n1 4 4 12\ndirect\n0.328339 0.806135 0.745880 Li\n0.737552 0.391145 0.746508 Mn\n0.755709 0.889560 0.280576 Mn\n0.272277 0.122001 0.765102 Mn\n0.247683 0.602495 0.226764 Mn\n0.753045 0.052740 0.791108 B\n0.734584 0.535664 0.271555 B\n0.254543 0.463266 0.711693 B\n0.255399 0.948299 0.224583 B\n0.892842 0.076994 0.621927 O\n0.866432 0.557486 0.094783 O\n0.720277 0.408289 0.389301 O\n0.646482 0.168620 0.831222 O\n0.618230 0.646627 0.299107 O\n0.283002 0.081628 0.119293 O\n0.699735 0.918618 0.885337 O\n0.367811 0.352318 0.678096 O\n0.320125 0.825402 0.131090 O\n0.278985 0.595525 0.602311 O\n0.122466 0.439090 0.887162 O\n0.175964 0.935105 0.444872 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.113647116187872,
"density_atomic": 0.0852439249688357,
"volume": 246.3518662201134,
"volume_molar": 7.064598166029582,
"formula_full": "Li1 Mn4 B4 O12",
"formula_reduced": "LiMn4(BO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -174.61910663,
"energy_per_atom": -8.315195553809524,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -159.70310663,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 17.000953,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.905000Z",
"spacegroup": 1
}
]
}