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{
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"formula_full": "Li8 V1 Fe7 P12 O48",
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},
{
"id": "mp-759801",
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"structure_string": "Li3 V3 Fe3 P12 O42\n1.0\n7.171158 0.000000 0.000000\n-0.009436 8.097362 0.000000\n-1.726003 -0.023342 13.587950\nLi V Fe P O\n3 3 3 12 42\ndirect\n0.159851 0.135937 0.833079 Li\n0.173419 0.638386 0.501096 Li\n0.838524 0.639143 0.167488 Li\n0.115978 0.505178 0.837352 V\n0.774965 0.492505 0.504433 V\n0.443792 0.493320 0.169711 V\n0.562726 0.990147 0.828035 Fe\n0.220364 0.006255 0.493893 Fe\n0.884761 0.005040 0.162532 Fe\n0.869108 0.220585 0.956438 P\n0.478129 0.322061 0.957768 P\n0.795517 0.714670 0.709488 P\n0.182450 0.819247 0.706201 P\n0.538351 0.218010 0.624045 P\n0.149260 0.318105 0.626410 P\n0.852561 0.820747 0.374319 P\n0.465361 0.714697 0.375945 P\n0.815267 0.319290 0.293030 P\n0.205164 0.219417 0.288959 P\n0.520169 0.822689 0.040191 P\n0.132675 0.716313 0.044331 P\n0.696046 0.352060 0.947023 O\n0.813875 0.067912 0.893442 O\n0.538109 0.821421 0.931449 O\n0.420399 0.152870 0.915096 O\n0.370377 0.462511 0.901650 O\n0.868334 0.564389 0.772045 O\n0.084179 0.667749 0.935280 O\n0.962470 0.850321 0.715739 O\n0.027636 0.314803 0.913773 O\n0.633269 0.806220 0.743799 O\n0.588967 0.174334 0.731811 O\n0.281336 0.959375 0.766429 O\n0.231740 0.648645 0.752298 O\n0.129659 0.326575 0.737695 O\n0.751576 0.660423 0.600994 O\n0.695522 0.319051 0.585867 O\n0.365903 0.353601 0.615313 O\n0.473570 0.069243 0.560066 O\n0.207643 0.815752 0.597318 O\n0.957783 0.959767 0.430579 O\n0.904662 0.651515 0.423732 O\n0.095465 0.148163 0.585886 O\n0.045742 0.459829 0.567280 O\n0.794145 0.336142 0.403320 O\n0.527939 0.562679 0.439841 O\n0.631163 0.848664 0.384019 O\n0.299447 0.798976 0.414204 O\n0.259180 0.179209 0.397174 O\n0.871798 0.813723 0.264515 O\n0.761770 0.149247 0.253957 O\n0.712404 0.460137 0.232271 O\n0.419801 0.662498 0.267300 O\n0.361879 0.320525 0.250817 O\n0.966814 0.799841 0.082829 O\n0.032408 0.354594 0.282258 O\n0.923785 0.181297 0.064588 O\n0.140250 0.069819 0.226455 O\n0.624354 0.959914 0.099446 O\n0.571403 0.652235 0.089185 O\n0.462324 0.334395 0.069298 O\n0.195291 0.562507 0.106635 O\n0.298065 0.849834 0.051716 O\n",
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{
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"structure_string": "Li6 V3 Fe3 P12 O42\n1.0\n7.045627 0.000000 0.000000\n-0.021078 8.267855 0.000000\n-2.342036 -0.013019 13.894024\nLi V Fe P O\n6 3 3 12 42\ndirect\n0.387547 0.861337 0.058389 Li\n0.948188 0.361615 0.274472 Li\n0.717985 0.861005 0.392392 Li\n0.280325 0.360914 0.607771 Li\n0.052151 0.861935 0.725621 Li\n0.612769 0.360603 0.941311 Li\n0.990228 0.000150 0.262227 V\n0.676193 0.500131 0.404467 V\n0.010367 0.499870 0.738301 V\n0.339743 0.499941 0.072623 Fe\n0.327782 0.000111 0.594690 Fe\n0.660388 0.999706 0.927463 Fe\n0.610335 0.180500 0.133005 P\n0.985397 0.783647 0.071767 P\n0.348675 0.284160 0.261945 P\n0.721512 0.680382 0.199951 P\n0.318044 0.784246 0.404868 P\n0.055835 0.681420 0.533486 P\n0.945284 0.181010 0.466712 P\n0.681108 0.283947 0.594607 P\n0.277763 0.179527 0.799749 P\n0.651773 0.783926 0.737923 P\n0.014346 0.283495 0.928432 P\n0.390087 0.679783 0.867220 P\n0.160780 0.326248 0.016701 O\n0.160786 0.694538 0.046140 O\n0.049653 0.932894 0.133680 O\n0.579904 0.038792 0.061890 O\n0.573802 0.345063 0.083083 O\n0.527161 0.677930 0.133001 O\n0.285884 0.432662 0.199379 O\n0.446274 0.152786 0.198834 O\n0.887515 0.652260 0.134837 O\n0.174760 0.196946 0.288834 O\n0.168616 0.824886 0.317334 O\n0.805595 0.178270 0.200619 O\n0.758224 0.843274 0.251613 O\n0.753915 0.538660 0.271159 O\n0.497703 0.324731 0.349606 O\n0.491036 0.696755 0.378144 O\n0.219792 0.653050 0.468033 O\n0.381194 0.932832 0.467736 O\n0.139888 0.178306 0.533681 O\n0.912348 0.038796 0.395565 O\n0.908592 0.343523 0.415406 O\n0.092762 0.845609 0.583913 O\n0.087560 0.539528 0.604589 O\n0.860785 0.678174 0.466325 O\n0.616719 0.432854 0.532881 O\n0.778925 0.152638 0.531769 O\n0.506355 0.194857 0.621105 O\n0.504862 0.826320 0.649786 O\n0.246695 0.037735 0.728555 O\n0.241472 0.342593 0.748755 O\n0.195003 0.677891 0.799500 O\n0.829840 0.325172 0.682292 O\n0.825803 0.696327 0.711922 O\n0.111795 0.151918 0.865392 O\n0.553662 0.652482 0.801081 O\n0.715099 0.932460 0.800802 O\n0.472251 0.177870 0.867080 O\n0.426684 0.844636 0.917187 O\n0.420011 0.538375 0.938209 O\n0.950035 0.432405 0.866634 O\n0.838237 0.194231 0.953867 O\n0.838202 0.826106 0.983690 O\n",
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{
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{
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{
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"id": "mp-765981",
"created_at": "2022-09-04T14:39:49.972606Z",
"structure_string": "Li2 V2 Fe2 P8 O28\n1.0\n2.731566 -0.029958 6.736456\n-0.063789 8.169646 -0.044045\n-7.052095 0.030651 6.552283\nLi V Fe P O\n2 2 2 8 28\ndirect\n0.583654 0.372175 0.739031 Li\n0.083654 0.372175 0.239031 Li\n0.973084 0.512623 0.750719 V\n0.473084 0.512623 0.250719 V\n0.032660 0.002746 0.234683 Fe\n0.532660 0.002746 0.734683 Fe\n0.456073 0.187512 0.054325 P\n0.956073 0.187512 0.554325 P\n0.160783 0.782029 0.928703 P\n0.660783 0.782029 0.428703 P\n0.832979 0.287282 0.065859 P\n0.332979 0.287282 0.565859 P\n0.547236 0.691361 0.930069 P\n0.047236 0.691361 0.430069 P\n0.420961 0.346591 0.403184 O\n0.920961 0.346591 0.903184 O\n0.523153 0.679250 0.372995 O\n0.023153 0.679250 0.872995 O\n0.319417 0.051690 0.138056 O\n0.819417 0.051690 0.638056 O\n0.384758 0.356672 0.125790 O\n0.884758 0.356672 0.625790 O\n0.526939 0.666736 0.094347 O\n0.026939 0.666736 0.594347 O\n0.743976 0.432308 0.169590 O\n0.243976 0.432308 0.669590 O\n0.663516 0.155492 0.077773 O\n0.163516 0.155492 0.577773 O\n0.334115 0.650773 0.921895 O\n0.834115 0.650773 0.421895 O\n0.254124 0.928721 0.829937 O\n0.754124 0.928721 0.329937 O\n0.498079 0.195251 0.887156 O\n0.998079 0.195251 0.387156 O\n0.608195 0.864702 0.878642 O\n0.108195 0.864702 0.378642 O\n0.679331 0.559535 0.830270 O\n0.179331 0.559535 0.330270 O\n0.484495 0.202284 0.614989 O\n0.984495 0.202284 0.114989 O\n0.555757 0.824170 0.590778 O\n0.055757 0.824170 0.090778 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Li",
"V",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-V",
"density": 2.8692956538511654,
"density_atomic": 0.07860793483000127,
"volume": 534.2972066475204,
"volume_molar": 7.6609833002527985,
"formula_full": "Li2 V2 Fe2 P8 O28",
"formula_reduced": "LiVFe(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -328.65338171,
"energy_per_atom": -7.825080516904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.50538171,
"band_gap": 1.3513,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.91e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.904000Z",
"spacegroup": 1
}
]
}