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{
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{
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{
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{
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{
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"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n5.239003 0.000000 0.000000\n-1.975881 7.235578 0.000000\n-1.084289 -1.177885 14.660725\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.060051 0.330774 0.142698 Li\n0.391607 0.666419 0.477081 Li\n0.728408 0.995188 0.808474 Li\n0.273592 0.001679 0.189780 Li\n0.605264 0.335893 0.525717 Li\n0.937795 0.667435 0.856791 Li\n0.995700 0.996943 0.500413 Mn\n0.665358 0.665806 0.666742 Mn\n0.668622 0.669008 0.166270 Mn\n0.004066 0.002575 0.999503 V\n0.334310 0.332804 0.833859 V\n0.333426 0.333350 0.333312 V\n0.262663 0.941235 0.706780 P\n0.069457 0.388922 0.626836 P\n0.405904 0.724077 0.960212 P\n0.597289 0.278759 0.040956 P\n0.927686 0.611328 0.371893 P\n0.738801 0.056075 0.293489 P\n0.084176 0.779202 0.439438 O\n0.231000 0.860287 0.946282 O\n0.241542 0.992440 0.607883 O\n0.089499 0.338823 0.725340 O\n0.100724 0.473262 0.383919 O\n0.251407 0.553659 0.895122 O\n0.017699 0.144110 0.260875 O\n0.437878 0.804445 0.721442 O\n0.350259 0.476797 0.593503 O\n0.425332 0.673221 0.059204 O\n0.582818 0.888220 0.226204 O\n0.686282 0.814724 0.927471 O\n0.316655 0.189249 0.073441 O\n0.415133 0.111563 0.772174 O\n0.575912 0.327691 0.942102 O\n0.649257 0.522774 0.404573 O\n0.565259 0.193653 0.281509 O\n0.981263 0.853014 0.740316 O\n0.751101 0.448086 0.107229 O\n0.892353 0.525038 0.613372 O\n0.911437 0.663695 0.273156 O\n0.756370 0.004988 0.392590 O\n0.772770 0.142957 0.053374 O\n0.916750 0.220018 0.559825 O\n0.024354 0.151417 0.887427 F\n0.343889 0.476149 0.225189 F\n0.323163 0.190892 0.441537 F\n0.673062 0.816782 0.552448 F\n0.643368 0.507491 0.783512 F\n0.989287 0.857086 0.108735 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
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"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.1167291427538104,
"density_atomic": 0.08637019758814991,
"volume": 555.7472524132057,
"volume_molar": 6.972475377115781,
"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -360.08708183,
"energy_per_atom": -7.501814204791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.72308183,
"band_gap": 0.0766,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9997152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.482000Z",
"spacegroup": 1
},
{
"id": "mp-1197042",
"created_at": "2022-09-04T14:44:01.326407Z",
"structure_string": "Na2 P2 H12 C4 N8 O8\n1.0\n-0.098879 0.000000 -7.279211\n-4.360745 -6.049567 1.010126\n-4.360745 6.049567 1.010126\nNa P H C N O\n2 2 12 4 8 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.250000 0.249559 0.750441 P\n0.750000 0.750441 0.249559 P\n0.096889 0.123763 0.432598 H\n0.403111 0.567402 0.876237 H\n0.903111 0.876237 0.567402 H\n0.596889 0.432598 0.123763 H\n0.572101 0.235102 0.617959 H\n0.927899 0.382041 0.764898 H\n0.427899 0.764898 0.382041 H\n0.072101 0.617959 0.235102 H\n0.644137 0.238704 0.403015 H\n0.855863 0.596985 0.761296 H\n0.355863 0.761296 0.596985 H\n0.144137 0.403015 0.238704 H\n0.361556 0.194213 0.397339 C\n0.138444 0.602661 0.805787 C\n0.638444 0.805787 0.602661 C\n0.861556 0.397339 0.194213 C\n0.227919 0.180094 0.509866 N\n0.272081 0.490134 0.819906 N\n0.772080 0.819906 0.490134 N\n0.727920 0.509866 0.180094 N\n0.542917 0.243563 0.484676 N\n0.957083 0.515324 0.756437 N\n0.457083 0.756437 0.515324 N\n0.042917 0.484676 0.243563 N\n0.063976 0.168305 0.786890 O\n0.436024 0.213110 0.831695 O\n0.936024 0.831695 0.213110 O\n0.563976 0.786890 0.168305 O\n0.313161 0.164871 0.223112 O\n0.186839 0.776888 0.835129 O\n0.686839 0.835129 0.776888 O\n0.813161 0.223112 0.164871 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Na",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-P",
"density": 1.759004130246527,
"density_atomic": 0.09344129108926366,
"volume": 385.26864922713355,
"volume_molar": 6.4448389890579545,
"formula_full": "Na2 P2 H12 C4 N8 O8",
"formula_reduced": "NaPH6C2(NO)4",
"formula_anonymous": "ABC2D4E4F6",
"energy": -237.82549329,
"energy_per_atom": -6.6062637025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.44149329,
"band_gap": 4.9843,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014805,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.669000Z",
"spacegroup": 15
}
]
}