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{
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"structure_string": "Cs4 Sn2 Se6\n1.0\n3.837966 7.613313 0.000000\n-3.837966 7.613313 0.000000\n0.000000 6.361949 8.878215\nCs Sn Se\n4 2 6\ndirect\n0.311065 0.311065 0.317839 Cs\n0.688935 0.688935 0.682161 Cs\n0.086164 0.086164 0.130374 Cs\n0.913836 0.913836 0.869626 Cs\n0.379259 0.379259 0.686557 Sn\n0.620741 0.620741 0.313443 Sn\n0.387520 0.387520 0.908760 Se\n0.612480 0.612480 0.091240 Se\n0.199851 0.199851 0.725956 Se\n0.800149 0.800149 0.274044 Se\n0.754380 0.245620 0.500000 Se\n0.245620 0.754380 0.500000 Se\n",
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{
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"structure_string": "Al1 Sb1 O4\n1.0\n3.171304 -3.236237 0.000000\n3.171304 3.236237 0.000000\n0.000000 0.000000 3.055526\nAl Sb O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Sb\n0.688538 0.688538 0.000000 O\n0.797858 0.202142 0.500000 O\n0.202142 0.797858 0.500000 O\n0.311462 0.311462 0.000000 O\n",
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{
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"structure_string": "K12 Nb4 As8 O36\n1.0\n5.539842 0.000000 0.000000\n0.000000 8.023286 0.000000\n0.000000 0.000000 22.948522\nK Nb As O\n12 4 8 36\ndirect\n0.250000 0.478951 0.797111 K\n0.750000 0.847796 0.401121 K\n0.750000 0.121872 0.032858 K\n0.750000 0.378128 0.532858 K\n0.750000 0.521049 0.202889 K\n0.250000 0.152204 0.598879 K\n0.250000 0.021049 0.297111 K\n0.250000 0.621872 0.467142 K\n0.750000 0.978951 0.702889 K\n0.750000 0.652204 0.901121 K\n0.250000 0.878128 0.967142 K\n0.250000 0.347796 0.098879 K\n0.250000 0.817577 0.145933 Nb\n0.250000 0.682423 0.645933 Nb\n0.750000 0.317577 0.354067 Nb\n0.750000 0.182423 0.854067 Nb\n0.750000 0.857531 0.561762 As\n0.750000 0.452800 0.709123 As\n0.250000 0.547200 0.290877 As\n0.750000 0.047200 0.209123 As\n0.250000 0.357531 0.938238 As\n0.250000 0.142469 0.438238 As\n0.750000 0.642469 0.061762 As\n0.250000 0.952800 0.790877 As\n0.750000 0.298097 0.659300 O\n0.250000 0.900638 0.718496 O\n0.995892 0.665934 0.110637 O\n0.250000 0.979855 0.093529 O\n0.750000 0.479855 0.406471 O\n0.003215 0.087123 0.798355 O\n0.503215 0.912877 0.201645 O\n0.996785 0.912877 0.201645 O\n0.496785 0.412877 0.298355 O\n0.750000 0.201903 0.159300 O\n0.750000 0.705907 0.510853 O\n0.004108 0.165934 0.389363 O\n0.503215 0.587123 0.701645 O\n0.250000 0.520145 0.593529 O\n0.750000 0.400638 0.781504 O\n0.504108 0.834066 0.610637 O\n0.495892 0.334066 0.889363 O\n0.995892 0.834066 0.610637 O\n0.003215 0.412877 0.298355 O\n0.750000 0.099362 0.281504 O\n0.004108 0.334066 0.889363 O\n0.250000 0.798097 0.840700 O\n0.996785 0.587123 0.701645 O\n0.750000 0.020145 0.906471 O\n0.495892 0.165934 0.389363 O\n0.750000 0.794093 0.010853 O\n0.750000 0.441848 0.041499 O\n0.250000 0.701903 0.340700 O\n0.250000 0.205907 0.989147 O\n0.250000 0.941848 0.458501 O\n0.250000 0.599362 0.218496 O\n0.250000 0.558152 0.958501 O\n0.496785 0.087123 0.798355 O\n0.504108 0.665934 0.110637 O\n0.250000 0.294093 0.489147 O\n0.750000 0.058152 0.541499 O\n",
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"id": "mp-759911",
"created_at": "2022-09-04T14:44:30.526517Z",
"structure_string": "Li20 Ti4 V12 O32\n1.0\n8.539998 0.000000 0.000000\n0.000000 8.569566 0.000000\n0.000000 0.000000 8.730754\nLi Ti V O\n20 4 12 32\ndirect\n0.450055 0.952042 0.045052 Li\n0.637053 0.127752 0.112393 Li\n0.622527 0.886880 0.851082 Li\n0.611943 0.636287 0.634235 Li\n0.694299 0.305330 0.313845 Li\n0.805701 0.694670 0.813845 Li\n0.888057 0.363713 0.134235 Li\n0.877473 0.113120 0.351082 Li\n0.862947 0.872248 0.612393 Li\n0.049945 0.047958 0.545052 Li\n0.950055 0.547958 0.954948 Li\n0.137053 0.372248 0.887607 Li\n0.122527 0.613120 0.148918 Li\n0.111943 0.863713 0.365765 Li\n0.194299 0.194670 0.686155 Li\n0.305701 0.805330 0.186155 Li\n0.388057 0.136287 0.865765 Li\n0.377473 0.386880 0.648918 Li\n0.362947 0.627752 0.387607 Li\n0.549945 0.452042 0.454948 Li\n0.620763 0.874617 0.376623 Ti\n0.879237 0.125383 0.876623 Ti\n0.120763 0.625383 0.623377 Ti\n0.379237 0.374617 0.123377 Ti\n0.621829 0.375791 0.882838 V\n0.624153 0.630546 0.131320 V\n0.875847 0.369454 0.631320 V\n0.878171 0.624209 0.382838 V\n0.121829 0.124209 0.117162 V\n0.124153 0.869454 0.868680 V\n0.375847 0.130546 0.368680 V\n0.378171 0.875791 0.617162 V\n0.626603 0.128836 0.624838 V\n0.873397 0.871164 0.124838 V\n0.126603 0.371164 0.375162 V\n0.373397 0.628836 0.875162 V\n0.610608 0.628038 0.881697 O\n0.613206 0.376900 0.128306 O\n0.627965 0.110289 0.381345 O\n0.628757 0.883075 0.610442 O\n0.624150 0.643393 0.382660 O\n0.624460 0.366593 0.637438 O\n0.636845 0.123980 0.870175 O\n0.632049 0.880827 0.144293 O\n0.867951 0.119173 0.644293 O\n0.863155 0.876020 0.370175 O\n0.875540 0.633407 0.137438 O\n0.875850 0.356607 0.882660 O\n0.871243 0.116925 0.110442 O\n0.872035 0.889711 0.881345 O\n0.886794 0.623100 0.628306 O\n0.889392 0.371962 0.381697 O\n0.113206 0.123100 0.871694 O\n0.110608 0.871962 0.118303 O\n0.127965 0.389711 0.618655 O\n0.128757 0.616925 0.389558 O\n0.124150 0.856607 0.617340 O\n0.124460 0.133407 0.362562 O\n0.136845 0.376020 0.129825 O\n0.132049 0.619173 0.855707 O\n0.367951 0.380827 0.355707 O\n0.363155 0.623980 0.629825 O\n0.375540 0.866593 0.862562 O\n0.375850 0.143393 0.117340 O\n0.371243 0.383075 0.889558 O\n0.372035 0.610289 0.118655 O\n0.389392 0.128038 0.618303 O\n0.386794 0.876900 0.371694 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.7775980359009305,
"density_atomic": 0.10642424165187644,
"volume": 638.9521686462592,
"volume_molar": 5.658617497786811,
"formula_full": "Li20 Ti4 V12 O32",
"formula_reduced": "Li5TiV3O8",
"formula_anonymous": "AB3C5D8",
"energy": -504.32481893,
"energy_per_atom": -7.416541454852941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -461.94081893,
"band_gap": 0.6277999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 31.96317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.881000Z",
"spacegroup": 19
}
]
}