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{
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{
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{
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{
"id": "mp-1235018",
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"structure_string": "Li1 Zn4 Sn4 O8\n1.0\n3.395322 0.017314 0.702320\n1.842787 9.188346 -0.689058\n-0.138116 -1.233743 9.204696\nLi Zn Sn O\n1 4 4 8\ndirect\n0.104168 0.490529 0.014606 Li\n0.605706 0.004047 0.333228 Zn\n0.437799 0.975963 0.695092 Zn\n0.355862 0.793471 0.046319 Zn\n0.696978 0.186969 0.981765 Zn\n0.817220 0.269658 0.642595 Sn\n0.985813 0.313369 0.274723 Sn\n0.059557 0.666375 0.753327 Sn\n0.222415 0.710453 0.385775 Sn\n0.611523 0.831311 0.489771 O\n0.113526 0.299674 0.035779 O\n0.937532 0.680499 0.992381 O\n0.428790 0.149078 0.538374 O\n0.847592 0.087876 0.766005 O\n0.596075 0.161986 0.203875 O\n0.196221 0.892275 0.262150 O\n0.451499 0.817994 0.824137 O\n",
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{
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"structure_string": "Li6 V6 P16 O58\n1.0\n9.745232 0.000000 0.000000\n-4.852954 8.477882 0.000000\n-0.129045 -0.119715 14.439497\nLi V P O\n6 6 16 58\ndirect\n0.087650 0.320309 0.449383 Li\n0.691020 0.918475 0.935128 Li\n0.227741 0.909854 0.452328 Li\n0.286406 0.076138 0.046982 Li\n0.777532 0.691585 0.050994 Li\n0.947196 0.976960 0.511636 Li\n0.569183 0.006173 0.744294 V\n0.438094 0.999531 0.253308 V\n0.001614 0.435746 0.244635 V\n0.999480 0.563833 0.753858 V\n0.434748 0.433028 0.746609 V\n0.562535 0.566207 0.258650 V\n0.230913 0.315778 0.158742 P\n0.084141 0.310093 0.659270 P\n0.694041 0.776326 0.661004 P\n0.341873 0.671527 0.866221 P\n0.329672 0.666709 0.367480 P\n0.679407 0.906880 0.157558 P\n0.784720 0.086967 0.336625 P\n0.086723 0.774681 0.159332 P\n0.917513 0.224105 0.840261 P\n0.219852 0.908204 0.661584 P\n0.318635 0.092313 0.836967 P\n0.668956 0.336537 0.632736 P\n0.661213 0.333421 0.136525 P\n0.306994 0.223595 0.340430 P\n0.919470 0.691880 0.339844 P\n0.772167 0.681924 0.840209 P\n0.212016 0.219034 0.421246 O\n0.257843 0.345092 0.668286 O\n0.999988 0.220189 0.924867 O\n0.087104 0.343572 0.167536 O\n0.382030 0.476131 0.182094 O\n0.350642 0.531240 0.816881 O\n0.540983 0.615530 0.668511 O\n0.761885 0.757740 0.928626 O\n0.659811 0.739921 0.168356 O\n0.187093 0.514309 0.324262 O\n0.082182 0.466054 0.673059 O\n0.483058 0.672888 0.326081 O\n0.345439 0.666365 0.968769 O\n0.325406 0.668064 0.469990 O\n0.486904 0.825519 0.828063 O\n0.095448 0.620892 0.176837 O\n0.187152 0.660056 0.823029 O\n0.651178 0.910045 0.669931 O\n0.799215 0.011509 0.239542 O\n0.801142 0.004220 0.417619 O\n0.737780 0.975749 0.065604 O\n0.519267 0.899695 0.182791 O\n0.324998 0.815272 0.326342 O\n0.743125 0.082962 0.833986 O\n0.380336 0.910902 0.673926 O\n0.082956 0.737419 0.672323 O\n0.993663 0.199924 0.745353 O\n0.013136 0.226277 0.569574 O\n0.004033 0.788274 0.422585 O\n0.920156 0.262010 0.333153 O\n0.621068 0.082319 0.326327 O\n0.256976 0.919667 0.164007 O\n0.669925 0.185713 0.675133 O\n0.477976 0.098411 0.817262 O\n0.246493 0.012342 0.924818 O\n0.209085 0.979923 0.572700 O\n0.204521 0.001121 0.749304 O\n0.341439 0.083730 0.338975 O\n0.814616 0.338105 0.178888 O\n0.912261 0.379721 0.823326 O\n0.517931 0.182045 0.181530 O\n0.654897 0.328448 0.034232 O\n0.671448 0.333938 0.530367 O\n0.518212 0.330804 0.674872 O\n0.922024 0.535883 0.325302 O\n0.813839 0.481355 0.680414 O\n0.344873 0.261739 0.829141 O\n0.209492 0.202902 0.246158 O\n0.238551 0.237802 0.073449 O\n0.466883 0.382177 0.329089 O\n0.661248 0.480386 0.179287 O\n0.621653 0.522632 0.821059 O\n0.917379 0.658051 0.836530 O\n0.997631 0.768141 0.074400 O\n0.000604 0.795355 0.248572 O\n0.744460 0.654627 0.332789 O\n0.795103 0.800390 0.579995 O\n0.793081 0.797708 0.756373 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
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],
"chemical_system": "Li-O-P-V",
"density": 2.464886362234966,
"density_atomic": 0.07208864065082393,
"volume": 1192.9757479622701,
"volume_molar": 8.353799857552413,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -656.57271315,
"energy_per_atom": -7.634566431976745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -606.52671315,
"band_gap": 0.2784,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:21.194000Z",
"spacegroup": 1
},
{
"id": "mp-1208655",
"created_at": "2022-09-04T14:48:27.925061Z",
"structure_string": "Sr1 O10\n1.0\n5.237133 0.000000 0.000000\n0.000000 5.237133 0.000000\n0.000000 0.000000 5.477834\nSr O\n1 10\ndirect\n0.000000 0.000000 0.000000 Sr\n0.354688 0.354688 0.247943 O\n0.645312 0.645312 0.752057 O\n0.645312 0.645312 0.247943 O\n0.645312 0.354688 0.247943 O\n0.645312 0.354688 0.752057 O\n0.354688 0.354688 0.752057 O\n0.354688 0.645312 0.752057 O\n0.354688 0.645312 0.247943 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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"elements": [
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],
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"density_atomic": 0.07321441750624354,
"volume": 150.2436319876744,
"volume_molar": 8.225348182940127,
"formula_full": "Sr1 O10",
"formula_reduced": "SrO10",
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"total_magnetization": 5.43e-05,
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"updated_at": "2021-11-28T01:39:22.816000Z",
"spacegroup": 123
}
]
}