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{
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{
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{
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"structure_string": "Li4 V6 O12\n1.0\n1.691082 -4.163927 -2.582425\n4.371860 -0.188251 5.141570\n-4.353327 -4.418251 2.492030\nLi V O\n4 6 12\ndirect\n0.005270 0.673778 0.670027 Li\n0.493619 0.168317 0.170684 Li\n0.000560 0.328911 0.327365 Li\n0.496309 0.829181 0.829620 Li\n0.748152 0.582678 0.082666 V\n0.253114 0.086476 0.589446 V\n0.249373 0.411611 0.908075 V\n0.750829 0.916796 0.416630 V\n0.247745 0.752220 0.249993 V\n0.751225 0.248571 0.752100 V\n0.385719 0.144273 0.866178 O\n0.903823 0.643255 0.355363 O\n0.595139 0.852065 0.142264 O\n0.121192 0.370351 0.649706 O\n0.878965 0.315839 0.033201 O\n0.370108 0.808978 0.527066 O\n0.357172 0.467786 0.180957 O\n0.876641 0.971066 0.690226 O\n0.619486 0.527327 0.811939 O\n0.133539 0.026763 0.309556 O\n0.134596 0.685645 0.968567 O\n0.627425 0.188114 0.468370 O\n",
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{
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{
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"structure_string": "Li8 V4 F16\n1.0\n6.296733 0.000000 0.000000\n0.000000 5.234736 0.000000\n0.000000 5.174134 9.827885\nLi V F\n8 4 16\ndirect\n0.092541 0.891033 0.861073 Li\n0.592541 0.108967 0.638927 Li\n0.087738 0.193515 0.541407 Li\n0.587738 0.806485 0.958593 Li\n0.412262 0.193515 0.041407 Li\n0.912262 0.806485 0.458593 Li\n0.407459 0.891033 0.361073 Li\n0.907459 0.108967 0.138927 Li\n0.673817 0.491141 0.255223 V\n0.173817 0.508859 0.244777 V\n0.826183 0.491141 0.755223 V\n0.326183 0.508859 0.744777 V\n0.344723 0.061419 0.883725 F\n0.819540 0.040115 0.852634 F\n0.929717 0.534510 0.373069 F\n0.418417 0.522370 0.370933 F\n0.319540 0.959885 0.647366 F\n0.844723 0.938581 0.616275 F\n0.570283 0.534510 0.873069 F\n0.918417 0.477630 0.129067 F\n0.081583 0.522370 0.870933 F\n0.429717 0.465490 0.126931 F\n0.155277 0.061419 0.383725 F\n0.680460 0.040115 0.352634 F\n0.581583 0.477630 0.629067 F\n0.070283 0.465490 0.626931 F\n0.180460 0.959885 0.147366 F\n0.655277 0.938581 0.116275 F\n",
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{
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"created_at": "2022-09-04T14:39:27.851429Z",
"structure_string": "Pr4 Zn2 Pt2 O12\n1.0\n5.859697 0.000000 0.000000\n0.000000 5.554390 0.000000\n0.000000 5.536269 7.920754\nPr Zn Pt O\n4 2 2 12\ndirect\n0.434185 0.232305 0.749384 Pr\n0.565815 0.767695 0.250616 Pr\n0.934185 0.767695 0.750616 Pr\n0.065815 0.232305 0.249384 Pr\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.033549 0.349967 0.752216 O\n0.966451 0.650033 0.247784 O\n0.533549 0.650033 0.747784 O\n0.466451 0.349967 0.252216 O\n0.706517 0.863742 0.945127 O\n0.293483 0.136258 0.054873 O\n0.206517 0.136258 0.554873 O\n0.793483 0.863742 0.445127 O\n0.196700 0.751239 0.949070 O\n0.803300 0.248761 0.050930 O\n0.696700 0.248761 0.550930 O\n0.303300 0.751239 0.449070 O\n",
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{
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"structure_string": "Li4 Cr4 O14\n1.0\n3.806006 7.043944 0.000000\n-3.806006 7.043944 0.000000\n0.000000 1.260892 5.794968\nLi Cr O\n4 4 14\ndirect\n0.757037 0.895932 0.892927 Li\n0.895932 0.757037 0.392927 Li\n0.104068 0.242963 0.607073 Li\n0.242963 0.104068 0.107073 Li\n0.195959 0.575431 0.877688 Cr\n0.575431 0.195959 0.377688 Cr\n0.424569 0.804041 0.622312 Cr\n0.804041 0.424569 0.122312 Cr\n0.698626 0.090430 0.605908 O\n0.090430 0.698626 0.105908 O\n0.025821 0.676598 0.692966 O\n0.676598 0.025821 0.192966 O\n0.277080 0.338554 0.947989 O\n0.338554 0.277080 0.447989 O\n0.661446 0.722920 0.552011 O\n0.722920 0.661446 0.052011 O\n0.323402 0.974179 0.807034 O\n0.974179 0.323402 0.307034 O\n0.909570 0.301374 0.894092 O\n0.301374 0.909570 0.394092 O\n0.404112 0.595888 0.750000 O\n0.595888 0.404112 0.250000 O\n",
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{
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{
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"id": "mp-1204088",
"created_at": "2022-09-04T14:39:27.839548Z",
"structure_string": "Ti4 P8 O40\n1.0\n6.399579 0.000000 0.000000\n0.000000 5.291657 0.000000\n0.000000 0.299005 24.180868\nTi P O\n4 8 40\ndirect\n0.785940 0.755943 0.936645 Ti\n0.285940 0.244057 0.063355 Ti\n0.802154 0.253772 0.437025 Ti\n0.302154 0.746228 0.562975 Ti\n0.285458 0.748150 0.972278 P\n0.785458 0.251850 0.027722 P\n0.247434 0.743974 0.157328 P\n0.747434 0.256026 0.842672 P\n0.799467 0.751324 0.527953 P\n0.299467 0.248676 0.472047 P\n0.165625 0.252103 0.630418 P\n0.665625 0.747897 0.369582 P\n0.481201 0.758577 0.935203 O\n0.981201 0.241423 0.064797 O\n0.284962 0.501012 0.007103 O\n0.784962 0.498988 0.992897 O\n0.090186 0.757874 0.934842 O\n0.590186 0.242126 0.065158 O\n0.285274 0.975981 0.011776 O\n0.785274 0.024019 0.988224 O\n0.288604 0.514769 0.122787 O\n0.788604 0.485231 0.877213 O\n0.277938 0.994595 0.128139 O\n0.777938 0.005405 0.871861 O\n0.699350 0.270352 0.783487 O\n0.199350 0.729648 0.216513 O\n0.359342 0.331500 0.870072 O\n0.859342 0.668500 0.129928 O\n0.995063 0.743437 0.564308 O\n0.495063 0.256563 0.435692 O\n0.297964 0.004064 0.508063 O\n0.797964 0.995936 0.491937 O\n0.103317 0.255764 0.435161 O\n0.603317 0.744236 0.564839 O\n0.296466 0.475130 0.512062 O\n0.796466 0.524870 0.487938 O\n0.290558 0.012520 0.623023 O\n0.790558 0.987480 0.376977 O\n0.295240 0.490688 0.627796 O\n0.795240 0.509312 0.372204 O\n0.437848 0.746125 0.363596 O\n0.937848 0.253875 0.636404 O\n0.204124 0.196307 0.732506 O\n0.704124 0.803693 0.267494 O\n0.212343 0.220839 0.848155 O\n0.712343 0.779161 0.151845 O\n0.681044 0.901893 0.688688 O\n0.181044 0.098107 0.311312 O\n0.166353 0.317167 0.293879 O\n0.666353 0.682833 0.706121 O\n0.666045 0.021984 0.252389 O\n0.166045 0.978016 0.747611 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Ti",
"density": 2.1885162624081445,
"density_atomic": 0.06350214083682236,
"volume": 818.8700304391513,
"volume_molar": 9.483366514327026,
"formula_full": "Ti4 P8 O40",
"formula_reduced": "Ti(PO5)2",
"formula_anonymous": "AB2C10",
"energy": -370.62727926,
"energy_per_atom": -7.127447678076924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.18727926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.8302503,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.201000Z",
"spacegroup": 4
}
]
}