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"id": "mp-1220956",
"created_at": "2022-09-04T14:45:15.800624Z",
"structure_string": "Na8 Zr3 Ti3 Mn2 Si8 O34 F2\n1.0\n5.595409 0.000000 0.000000\n-0.020564 7.146003 0.000000\n-1.443804 -0.073810 18.184612\nNa Zr Ti Mn Si O F\n8 3 3 2 8 34 2\ndirect\n0.632588 0.610613 0.426826 Na\n0.874650 0.616331 0.067792 Na\n0.368875 0.385204 0.568748 Na\n0.131614 0.389332 0.927050 Na\n0.745285 0.841255 0.249914 Na\n0.245226 0.159535 0.753083 Na\n0.254417 0.609042 0.250502 Na\n0.752730 0.389995 0.751961 Na\n0.621542 0.124191 0.422096 Zr\n0.882473 0.118770 0.072221 Zr\n0.378839 0.878080 0.574326 Zr\n0.241298 0.111039 0.248114 Ti\n0.736818 0.890694 0.750657 Ti\n0.122087 0.874424 0.920318 Ti\n0.745017 0.360241 0.251032 Mn\n0.245554 0.637269 0.752612 Mn\n0.113809 0.387583 0.395687 Si\n0.388082 0.386360 0.103762 Si\n0.887532 0.612865 0.606556 Si\n0.612346 0.617554 0.896409 Si\n0.115837 0.842512 0.395847 Si\n0.380857 0.842099 0.102552 Si\n0.882816 0.157223 0.605757 Si\n0.611108 0.154440 0.897752 Si\n0.351575 0.908437 0.450293 O\n0.147184 0.905457 0.048796 O\n0.647285 0.093016 0.552228 O\n0.853847 0.087441 0.947762 O\n0.136622 0.917407 0.311985 O\n0.355221 0.918369 0.186769 O\n0.860984 0.079577 0.689544 O\n0.633257 0.087862 0.811842 O\n0.359723 0.322103 0.441493 O\n0.141641 0.324498 0.057321 O\n0.641864 0.676248 0.560640 O\n0.865028 0.688519 0.938391 O\n0.879286 0.327148 0.437797 O\n0.627096 0.326088 0.063938 O\n0.125892 0.670814 0.565876 O\n0.369532 0.690521 0.933255 O\n0.551027 0.131746 0.312063 O\n0.942390 0.141028 0.187532 O\n0.442591 0.860502 0.689695 O\n0.047700 0.870144 0.820928 O\n0.086822 0.312021 0.310088 O\n0.409235 0.309598 0.189283 O\n0.914514 0.692381 0.692254 O\n0.587317 0.682252 0.809263 O\n0.133733 0.615657 0.390748 O\n0.376928 0.614530 0.110724 O\n0.875553 0.384610 0.613707 O\n0.617818 0.386157 0.897046 O\n0.860149 0.901623 0.423801 O\n0.640860 0.902323 0.077547 O\n0.140126 0.096283 0.579065 O\n0.351920 0.082884 0.921524 O\n0.630786 0.547534 0.303412 O\n0.129849 0.449393 0.803389 O\n0.895894 0.567307 0.189120 F\n0.397352 0.431871 0.689307 F\n",
"nsites": 60,
"nelements": 7,
"elements": [
"Na",
"Zr",
"Ti",
"Mn",
"Si",
"O",
"F"
],
"chemical_system": "F-Mn-Na-O-Si-Ti-Zr",
"density": 3.4661222286214692,
"density_atomic": 0.08251866249073671,
"volume": 727.108246655542,
"volume_molar": 7.297913681860788,
"formula_full": "Na8 Zr3 Ti3 Mn2 Si8 O34 F2",
"formula_reduced": "Na8Zr3Ti3Mn2Si8(O17F)2",
"formula_anonymous": "A2B2C3D3E8F8G34",
"energy": -478.09525285,
"energy_per_atom": -7.968254214166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -450.47725285,
"band_gap": 1.2426,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.185000Z",
"spacegroup": 1
},
{
"id": "mp-753451",
"created_at": "2022-09-04T14:45:18.229422Z",
"structure_string": "Li2 Fe4 P4 H2 O16\n1.0\n-1.420032 -0.964881 4.876301\n8.484587 0.214687 -0.034205\n-0.832312 8.721714 0.317099\nLi Fe P H O\n2 4 4 2 16\ndirect\n0.359875 0.163953 0.658883 Li\n0.640269 0.836006 0.341034 Li\n0.767975 0.905682 0.726609 Fe\n0.699481 0.383752 0.100699 Fe\n0.231974 0.094210 0.273542 Fe\n0.300538 0.616411 0.899262 Fe\n0.852185 0.242341 0.431123 P\n0.147803 0.757527 0.568841 P\n0.141377 0.241762 0.931955 P\n0.858657 0.758385 0.068091 P\n0.883890 0.427069 0.626596 H\n0.116054 0.572752 0.373376 H\n0.607417 0.090016 0.366241 O\n0.392616 0.909828 0.633752 O\n0.098756 0.086847 0.816874 O\n0.901138 0.913411 0.183051 O\n0.869128 0.270474 0.955647 O\n0.130916 0.729698 0.044375 O\n0.769915 0.309902 0.588192 O\n0.230056 0.689914 0.411788 O\n0.113220 0.189383 0.469043 O\n0.886830 0.810568 0.530919 O\n0.897623 0.380282 0.322969 O\n0.102267 0.619599 0.677003 O\n0.306740 0.225443 0.090710 O\n0.693231 0.774619 0.909298 O\n0.334802 0.386948 0.864144 O\n0.665266 0.613218 0.135984 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.8263870734210146,
"density_atomic": 0.07697245637252925,
"volume": 363.7664863452758,
"volume_molar": 7.8237606590781015,
"formula_full": "Li2 Fe4 P4 H2 O16",
"formula_reduced": "LiFe2P2HO8",
"formula_anonymous": "ABC2D2E8",
"energy": -209.33913396,
"energy_per_atom": -7.476397641428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.32313396,
"band_gap": 3.7997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.504000Z",
"spacegroup": 2
}
]
}