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{
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{
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{
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"structure_string": "Fe6 O8 F4\n1.0\n5.612110 0.000000 0.000000\n1.858907 5.303431 0.000000\n2.455908 1.727217 6.769445\nFe O F\n6 8 4\ndirect\n0.306903 0.321009 0.156516 Fe\n0.655483 0.665199 0.331973 Fe\n0.346082 0.357715 0.684069 Fe\n0.668958 0.687811 0.829783 Fe\n0.997567 0.005207 0.504344 Fe\n0.021281 0.969795 0.996575 Fe\n0.348079 0.966704 0.334373 O\n0.034929 0.655084 0.667148 O\n0.768855 0.761984 0.046041 O\n0.228603 0.216140 0.962363 O\n0.572687 0.583685 0.619675 O\n0.648221 0.048724 0.663995 O\n0.957108 0.355830 0.337938 O\n0.316335 0.675064 0.996907 O\n0.108516 0.113559 0.699505 F\n0.424322 0.428216 0.371038 F\n0.893006 0.899206 0.298306 F\n0.703066 0.289069 0.999450 F\n",
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{
"id": "mp-756002",
"created_at": "2022-09-04T14:41:17.894464Z",
"structure_string": "Li4 Ti2 Fe4 O10\n1.0\n5.298686 0.000000 0.000000\n2.018338 4.903659 0.000000\n2.585300 0.087160 7.423256\nLi Ti Fe O\n4 2 4 10\ndirect\n0.304698 0.511635 0.402207 Li\n0.695902 0.497084 0.602949 Li\n0.612889 0.008847 0.797928 Li\n0.999607 0.997067 0.995987 Li\n0.093777 0.491879 0.801071 Ti\n0.789401 0.993854 0.410893 Ti\n0.205837 0.000478 0.607190 Fe\n0.407118 0.996655 0.189026 Fe\n0.905844 0.497263 0.200404 Fe\n0.495472 0.505887 0.002267 Fe\n0.651982 0.252922 0.210314 O\n0.576372 0.768760 0.401779 O\n0.870764 0.279598 0.799103 O\n0.039584 0.208002 0.398722 O\n0.121078 0.757534 0.216130 O\n0.759453 0.747195 0.985241 O\n0.943891 0.753510 0.599644 O\n0.252466 0.256643 0.980968 O\n0.454046 0.251700 0.597217 O\n0.319816 0.723489 0.800959 O\n",
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{
"id": "mp-756003",
"created_at": "2022-09-04T14:40:31.682290Z",
"structure_string": "Li7 Mn1 P4 O16\n1.0\n5.951037 0.000000 0.000000\n0.000000 4.762767 0.000000\n0.000000 0.031395 10.220740\nLi Mn P O\n7 1 4 16\ndirect\n0.261905 0.986786 0.982950 Li\n0.738095 0.986786 0.982950 Li\n0.000000 0.477798 0.775827 Li\n0.738177 0.497551 0.511022 Li\n0.261823 0.497551 0.511022 Li\n0.500000 0.524152 0.223827 Li\n0.500000 0.973654 0.719879 Li\n0.000000 0.008579 0.279704 Mn\n0.500000 0.060758 0.405657 P\n0.500000 0.427672 0.906516 P\n0.000000 0.587953 0.103885 P\n0.000000 0.930352 0.589382 P\n0.500000 0.203991 0.539819 O\n0.287413 0.193041 0.331111 O\n0.712587 0.193041 0.331111 O\n0.000000 0.250386 0.584735 O\n0.000000 0.264088 0.117429 O\n0.291433 0.293374 0.839456 O\n0.708567 0.293374 0.839456 O\n0.500000 0.307212 0.049254 O\n0.000000 0.689709 0.962699 O\n0.799644 0.735622 0.179012 O\n0.200356 0.735622 0.179012 O\n0.500000 0.748382 0.904794 O\n0.500000 0.742106 0.403932 O\n0.791688 0.794587 0.652364 O\n0.208312 0.794587 0.652364 O\n0.000000 0.801285 0.440830 O\n",
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{
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"structure_string": "Fe6 O7 F5\n1.0\n4.695037 0.000000 0.000000\n0.226902 5.612206 0.000000\n0.259463 0.656482 7.742334\nFe O F\n6 7 5\ndirect\n0.515011 0.828429 0.651133 Fe\n0.511685 0.487849 0.001426 Fe\n0.495617 0.170400 0.340148 Fe\n0.022548 0.341783 0.685256 Fe\n0.977838 0.657132 0.311126 Fe\n0.981766 0.011493 0.007675 Fe\n0.807518 0.707900 0.092098 O\n0.697290 0.201525 0.121512 O\n0.689874 0.537183 0.762655 O\n0.698038 0.877127 0.425025 O\n0.309260 0.136446 0.561968 O\n0.304194 0.453714 0.241168 O\n0.190635 0.288312 0.905800 O\n0.809391 0.373054 0.444529 F\n0.801129 0.035094 0.768638 F\n0.295388 0.800367 0.891533 F\n0.204514 0.952692 0.228036 F\n0.188305 0.639499 0.560271 F\n",
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{
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"structure_string": "Li4 Cr2 O6\n1.0\n0.000008 5.606454 0.000014\n-4.801669 2.803220 0.000007\n0.000000 0.000015 4.991648\nLi Cr O\n4 2 6\ndirect\n0.834682 0.658876 0.522168 Li\n0.506436 0.658868 0.022178 Li\n0.493555 0.341134 0.522169 Li\n0.165310 0.341126 0.022176 Li\n0.822692 0.000011 0.017833 Cr\n0.177358 0.999989 0.517838 Cr\n0.828842 0.694220 0.921342 O\n0.476901 0.694251 0.421343 O\n0.523066 0.305770 0.921334 O\n0.171157 0.305760 0.421347 O\n0.862681 0.999994 0.392132 O\n0.137320 0.000002 0.892136 O\n",
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{
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"structure_string": "Li3 Cu3 P2 O8\n1.0\n6.223334 0.000000 0.000000\n0.000000 5.143788 0.000000\n0.000000 0.027396 5.440246\nLi Cu P O\n3 3 2 8\ndirect\n0.000000 0.491132 0.846317 Li\n0.746141 0.489431 0.326029 Li\n0.253859 0.489431 0.326029 Li\n0.753086 0.013081 0.659098 Cu\n0.500000 0.005752 0.183717 Cu\n0.246914 0.013081 0.659098 Cu\n0.000000 0.993760 0.172794 P\n0.500000 0.498184 0.826168 P\n0.000000 0.881371 0.907485 O\n0.000000 0.294368 0.177339 O\n0.797793 0.877652 0.306446 O\n0.707082 0.406490 0.689270 O\n0.500000 0.801038 0.825488 O\n0.500000 0.403681 0.099006 O\n0.292918 0.406490 0.689270 O\n0.202207 0.877652 0.306446 O\n",
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{
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"id": "mp-756009",
"created_at": "2022-09-04T14:41:29.149954Z",
"structure_string": "Na2 Cu6 O8\n1.0\n5.481264 0.000000 0.000000\n0.000000 5.481264 0.000000\n0.000000 0.000000 5.481264\nNa Cu O\n2 6 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.250000 Cu\n0.000000 0.500000 0.750000 Cu\n0.250000 0.000000 0.500000 Cu\n0.500000 0.250000 0.000000 Cu\n0.500000 0.750000 0.000000 Cu\n0.750000 0.000000 0.500000 Cu\n0.250000 0.250000 0.250000 O\n0.250000 0.750000 0.250000 O\n0.250000 0.250000 0.750000 O\n0.250000 0.750000 0.750000 O\n0.750000 0.250000 0.250000 O\n0.750000 0.250000 0.750000 O\n0.750000 0.750000 0.250000 O\n0.750000 0.750000 0.750000 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Cu",
"O"
],
"chemical_system": "Cu-Na-O",
"density": 5.598814548644539,
"density_atomic": 0.09715783366676367,
"volume": 164.68049354494175,
"volume_molar": 6.198306953461941,
"formula_full": "Na2 Cu6 O8",
"formula_reduced": "NaCu3O4",
"formula_anonymous": "AB3C4",
"energy": -84.73378584,
"energy_per_atom": -5.295861615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.23778584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0251824,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.250000Z",
"spacegroup": 223
}
]
}