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{
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{
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{
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{
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"id": "mp-729543",
"created_at": "2022-09-04T14:45:37.368370Z",
"structure_string": "Zr2 Mn2 H20 O10 F12\n1.0\n0.000000 0.000000 -7.639768\n7.899968 -0.094118 -3.819884\n3.053016 -7.529180 -3.819884\nZr Mn H O F\n2 2 20 10 12\ndirect\n0.745554 0.500000 0.500000 Zr\n0.244964 0.500000 0.500000 Zr\n0.765322 0.184192 0.274833 Mn\n0.224347 0.815808 0.725167 Mn\n0.172643 0.622479 0.095926 H\n0.891049 0.377521 0.904074 H\n0.260432 0.470520 0.011655 H\n0.742607 0.529480 0.988345 H\n0.187448 0.172485 0.439242 H\n0.799175 0.827515 0.560758 H\n0.800464 0.881712 0.885325 H\n0.567501 0.118288 0.114675 H\n0.709053 0.918203 0.220177 H\n0.847433 0.081797 0.779823 H\n0.137606 0.913848 0.224148 H\n0.275602 0.086152 0.775852 H\n0.580752 0.711387 0.130240 H\n0.422379 0.288613 0.869760 H\n0.806824 0.964500 0.622507 H\n0.393831 0.035500 0.377493 H\n0.507256 0.813623 0.954107 H\n0.274987 0.186377 0.045893 H\n0.487659 0.969746 0.690445 H\n0.147850 0.030254 0.309555 H\n0.895188 0.953174 0.785241 O\n0.633604 0.046826 0.214759 O\n0.356136 0.958456 0.782259 O\n0.096850 0.041544 0.217741 O\n0.739138 0.956304 0.554193 O\n0.249636 0.043696 0.445807 O\n0.204448 0.604069 0.987384 O\n0.795902 0.395931 0.012616 O\n0.629053 0.750716 0.998569 O\n0.378338 0.249284 0.001431 O\n0.795977 0.292296 0.736889 F\n0.825162 0.707704 0.263111 F\n0.155506 0.299980 0.744252 F\n0.199738 0.700021 0.255748 F\n0.503984 0.623279 0.356974 F\n0.484237 0.376721 0.643026 F\n0.085630 0.387964 0.432614 F\n0.906209 0.612036 0.567386 F\n0.459925 0.317271 0.384041 F\n0.161237 0.682729 0.615959 F\n0.829264 0.316765 0.383973 F\n0.530002 0.683235 0.616027 F\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Zr",
"Mn",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-O-Zr",
"density": 2.5720592403022677,
"density_atomic": 0.10172033223604562,
"volume": 452.2203082590743,
"volume_molar": 5.9202920671016,
"formula_full": "Zr2 Mn2 H20 O10 F12",
"formula_reduced": "ZrMnH10O5F6",
"formula_anonymous": "ABC5D6E10",
"energy": -272.13343797,
"energy_per_atom": -5.915944303695652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.38343797,
"band_gap": 3.618,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9919384,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.132000Z",
"spacegroup": 5
},
{
"id": "mp-1235399",
"created_at": "2022-09-04T14:45:37.369425Z",
"structure_string": "Li1 Ti3 O4\n1.0\n4.723097 -1.696448 -2.267547\n0.154783 6.320872 -0.099493\n-3.295884 -3.129152 4.544759\nLi Ti O\n1 3 4\ndirect\n0.211248 0.000088 0.853737 Li\n0.071410 0.500185 0.535719 Ti\n0.950672 0.999553 0.020608 Ti\n0.947778 0.999615 0.426911 Ti\n0.496239 0.999907 0.206431 O\n0.539742 0.499509 0.769164 O\n0.500362 0.000207 0.791069 O\n0.518819 0.500102 0.259805 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 4.016133722293751,
"density_atomic": 0.09018651137596524,
"volume": 88.7050610778144,
"volume_molar": 6.677429549187446,
"formula_full": "Li1 Ti3 O4",
"formula_reduced": "LiTi3O4",
"formula_anonymous": "AB3C4",
"energy": -64.29183369,
"energy_per_atom": -8.03647921125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.54383369,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.295000Z",
"spacegroup": 38
}
]
}