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{
"id": "mp-775292",
"created_at": "2022-09-04T14:44:08.970253Z",
"structure_string": "Li8 V4 Si24 O60\n1.0\n7.147920 -8.452693 0.000000\n7.147920 8.452693 0.000000\n0.000000 0.000000 10.017589\nLi V Si O\n8 4 24 60\ndirect\n0.480052 0.019948 0.750000 Li\n0.241446 0.241446 0.000000 Li\n0.258554 0.258554 0.500000 Li\n0.980052 0.519948 0.750000 Li\n0.019948 0.480052 0.250000 Li\n0.741446 0.741446 0.500000 Li\n0.758554 0.758554 0.000000 Li\n0.519948 0.980052 0.250000 Li\n0.342006 0.157994 0.250000 V\n0.157994 0.342006 0.750000 V\n0.842006 0.657994 0.250000 V\n0.657994 0.842006 0.750000 V\n0.763073 0.021554 0.488427 Si\n0.706197 0.078078 0.953175 Si\n0.181704 0.043755 0.805194 Si\n0.978446 0.236927 0.488427 Si\n0.578078 0.206197 0.453175 Si\n0.921922 0.293803 0.953175 Si\n0.521554 0.263073 0.988427 Si\n0.043755 0.181704 0.194806 Si\n0.456245 0.318296 0.694806 Si\n0.793803 0.421922 0.453175 Si\n0.736927 0.478446 0.988427 Si\n0.318296 0.456245 0.305194 Si\n0.681704 0.543755 0.694806 Si\n0.263073 0.521554 0.011573 Si\n0.206197 0.578078 0.546825 Si\n0.543755 0.681704 0.305194 Si\n0.956245 0.818296 0.805194 Si\n0.478446 0.736927 0.011573 Si\n0.078078 0.706197 0.046825 Si\n0.421922 0.793803 0.546825 Si\n0.021554 0.763073 0.511573 Si\n0.818296 0.956245 0.194806 Si\n0.293803 0.921922 0.046825 Si\n0.236927 0.978446 0.511573 Si\n0.642367 0.003479 0.825578 O\n0.942453 0.057547 0.193537 O\n0.901699 0.098301 0.502710 O\n0.276296 0.013264 0.922275 O\n0.258122 0.031456 0.665554 O\n0.663572 0.111695 0.513830 O\n0.836741 0.163259 0.914624 O\n0.503479 0.142367 0.325578 O\n0.258131 0.093026 0.409676 O\n0.611695 0.163572 0.013830 O\n0.180248 0.156023 0.166082 O\n0.486736 0.223704 0.577725 O\n0.156023 0.180248 0.833918 O\n0.468544 0.241878 0.834446 O\n0.406974 0.241869 0.090324 O\n0.888305 0.336428 0.513830 O\n0.996521 0.357633 0.825578 O\n0.663259 0.336741 0.414624 O\n0.093026 0.258131 0.590324 O\n0.836428 0.388305 0.013830 O\n0.031456 0.258122 0.334446 O\n0.343977 0.319752 0.333918 O\n0.013264 0.276296 0.077725 O\n0.319752 0.343977 0.666082 O\n0.598301 0.401699 0.002710 O\n0.557547 0.442453 0.693537 O\n0.857633 0.496521 0.325578 O\n0.241869 0.406974 0.909676 O\n0.776296 0.513264 0.577725 O\n0.758122 0.531456 0.834446 O\n0.241878 0.468544 0.165554 O\n0.223704 0.486736 0.422275 O\n0.758131 0.593026 0.090324 O\n0.142367 0.503479 0.674422 O\n0.442453 0.557547 0.306463 O\n0.401699 0.598301 0.997290 O\n0.680248 0.656023 0.333918 O\n0.986736 0.723704 0.922275 O\n0.656023 0.680248 0.666082 O\n0.968544 0.741878 0.665554 O\n0.163572 0.611695 0.986170 O\n0.906974 0.741869 0.409676 O\n0.336741 0.663259 0.585376 O\n0.003479 0.642367 0.174422 O\n0.111695 0.663572 0.486170 O\n0.593026 0.758131 0.909676 O\n0.531456 0.758122 0.165554 O\n0.843977 0.819752 0.166082 O\n0.513264 0.776296 0.422275 O\n0.819752 0.843977 0.833918 O\n0.388305 0.836428 0.986170 O\n0.741869 0.906974 0.590324 O\n0.496521 0.857633 0.674422 O\n0.163259 0.836741 0.085376 O\n0.336428 0.888305 0.486170 O\n0.741878 0.968544 0.334446 O\n0.723704 0.986736 0.077725 O\n0.098301 0.901699 0.497290 O\n0.057547 0.942453 0.806463 O\n0.357633 0.996521 0.174422 O\n",
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"volume": 1210.5088926512556,
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"formula_full": "Li8 V4 Si24 O60",
"formula_reduced": "Li2V(Si2O5)3",
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"energy": -772.1125266499998,
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},
{
"id": "mp-1296331",
"created_at": "2022-09-04T14:43:13.632973Z",
"structure_string": "Na4 V8 O16\n1.0\n3.003966 0.001070 -0.000504\n0.003371 9.245728 0.006638\n-0.001820 0.007657 10.750552\nNa V O\n4 8 16\ndirect\n0.749967 0.255015 0.846442 Na\n0.750224 0.756343 0.651237 Na\n0.250043 0.245885 0.346179 Na\n0.249832 0.744063 0.151210 Na\n0.249315 0.064710 0.108233 V\n0.752628 0.434838 0.612375 V\n0.749921 0.920262 0.395091 V\n0.249949 0.582229 0.895503 V\n0.250229 0.566505 0.387259 V\n0.750163 0.930257 0.888530 V\n0.249653 0.076717 0.605018 V\n0.750204 0.422444 0.104313 V\n0.250168 0.481984 0.219568 O\n0.249782 0.977392 0.282487 O\n0.749787 0.018535 0.720760 O\n0.749576 0.524064 0.784849 O\n0.750092 0.425560 0.430153 O\n0.251854 0.574994 0.574979 O\n0.250118 0.079072 0.936650 O\n0.749741 0.925392 0.077248 O\n0.749697 0.106474 0.473907 O\n0.250067 0.882273 0.514159 O\n0.250185 0.392998 0.975657 O\n0.749935 0.618169 0.015254 O\n0.750070 0.716212 0.350832 O\n0.246821 0.295501 0.650745 O\n0.250144 0.782695 0.850501 O\n0.749833 0.199415 0.150863 O\n",
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"elements": [
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"formula_full": "Na4 V8 O16",
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"spacegroup": 31
},
{
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"created_at": "2022-09-04T14:43:01.718832Z",
"structure_string": "Mn6 O11 F1\n1.0\n3.159714 -9.666252 0.000000\n3.159714 9.666252 0.000000\n0.000000 0.000000 2.966801\nMn O F\n6 11 1\ndirect\n0.007476 0.992524 0.000000 Mn\n0.170092 0.829908 0.500000 Mn\n0.500188 0.499812 0.500000 Mn\n0.333647 0.666353 0.000000 Mn\n0.664685 0.335315 0.000000 Mn\n0.826137 0.173863 0.500000 Mn\n0.068127 0.931873 0.500000 O\n0.695600 0.698094 0.000000 O\n0.972244 0.638462 0.000000 O\n0.301906 0.304400 0.000000 O\n0.640944 0.972704 0.000000 O\n0.269620 0.730380 0.500000 O\n0.600673 0.399327 0.500000 O\n0.729411 0.270589 0.500000 O\n0.398143 0.601857 0.500000 O\n0.027296 0.359056 0.000000 O\n0.361538 0.027756 0.000000 O\n0.934335 0.065665 0.500000 F\n",
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"volume": 181.2275836230955,
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"formula_full": "Mn6 O11 F1",
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"energy": -144.77302686999997,
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"spacegroup": 38
},
{
"id": "mp-1319495",
"created_at": "2022-09-04T14:48:23.218463Z",
"structure_string": "Sr6 Ca2 V8 O24\n1.0\n-3.895963 3.912657 3.895012\n-3.896017 -3.912001 -3.895735\n-3.894614 -7.807151 7.773214\nSr Ca V O\n6 2 8 24\ndirect\n0.249988 0.749955 0.500014 Sr\n0.750004 0.250012 0.500017 Sr\n0.124081 0.123766 0.249449 Sr\n0.626355 0.626026 0.249548 Sr\n0.873660 0.873989 0.750473 Sr\n0.375901 0.376226 0.750514 Sr\n0.501144 0.001153 0.000020 Ca\n0.998803 0.498805 0.000049 Ca\n0.500403 0.500168 0.999571 V\n0.999644 0.999877 0.000360 V\n0.371239 0.875061 0.754025 V\n0.875623 0.371590 0.753156 V\n0.624460 0.128473 0.246725 V\n0.128796 0.624949 0.245944 V\n0.249950 0.249959 0.499965 V\n0.750005 0.750049 0.499972 V\n0.996481 0.996470 0.499986 O\n0.503487 0.503480 0.500043 O\n0.250005 0.250038 0.999981 O\n0.750015 0.749985 0.000019 O\n0.120262 0.623724 0.756937 O\n0.619731 0.123039 0.756988 O\n0.379693 0.876290 0.243114 O\n0.880285 0.376890 0.243059 O\n0.313914 0.057472 0.628712 O\n0.809354 0.568757 0.622035 O\n0.690635 0.931290 0.377954 O\n0.186069 0.442531 0.371250 O\n0.447646 0.182890 0.369272 O\n0.933985 0.688368 0.377520 O\n0.566035 0.811641 0.622454 O\n0.052375 0.317075 0.630695 O\n0.437847 0.689871 0.872890 O\n0.932432 0.187455 0.880764 O\n0.567610 0.312581 0.119304 O\n0.062153 0.810067 0.127119 O\n0.186278 0.934076 0.880110 O\n0.688471 0.439038 0.872947 O\n0.811439 0.060850 0.127137 O\n0.313743 0.566067 0.119909 O\n",
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"formula_full": "Sr6 Ca2 V8 O24",
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"spacegroup": 69
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{
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"created_at": "2022-09-04T14:43:21.967982Z",
"structure_string": "Na2 Ce2 C4 O12\n1.0\n5.199549 0.000000 0.000000\n0.000000 6.449301 0.000000\n0.000000 0.000000 7.199326\nNa Ce C O\n2 2 4 12\ndirect\n0.000000 0.482400 0.027956 Na\n0.000000 0.517600 0.527956 Na\n0.500000 0.130407 0.326225 Ce\n0.500000 0.869592 0.826225 Ce\n0.500000 0.580778 0.243214 C\n0.500000 0.419222 0.743214 C\n0.000000 0.035962 0.998330 C\n0.000000 0.964038 0.498330 C\n0.000000 0.141379 0.415449 O\n0.000000 0.858621 0.915449 O\n0.287864 0.484291 0.280526 O\n0.712136 0.515709 0.780526 O\n0.287864 0.515709 0.780526 O\n0.712136 0.484291 0.280526 O\n0.219129 0.125140 0.034167 O\n0.780871 0.874860 0.534167 O\n0.219129 0.874860 0.534167 O\n0.780871 0.125140 0.034167 O\n0.500000 0.236574 0.665440 O\n0.500000 0.763426 0.165440 O\n",
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{
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"created_at": "2022-09-04T14:42:11.878152Z",
"structure_string": "Sr2 Li2 Nb4 O12 F2\n1.0\n8.256293 -0.080977 -2.282909\n3.952740 4.084129 -2.282909\n0.443995 0.458754 9.194498\nSr Li Nb O F\n2 2 4 12 2\ndirect\n0.982905 0.090191 0.034621 Sr\n0.517095 0.056001 0.034621 Sr\n0.759372 0.233647 0.487250 Li\n0.740628 0.752391 0.487250 Li\n0.012774 0.651345 0.234833 Nb\n0.539751 0.382570 0.766303 Nb\n0.487226 0.676894 0.234833 Nb\n0.960249 0.462071 0.766303 Nb\n0.972053 0.493088 0.993238 O\n0.245082 0.095939 0.197858 O\n0.969921 0.736090 0.436363 O\n0.254918 0.586103 0.197858 O\n0.522300 0.251638 0.563735 O\n0.527947 0.437194 0.993238 O\n0.765011 0.072642 0.207363 O\n0.530079 0.675932 0.436363 O\n0.772661 0.354491 0.778025 O\n0.734989 0.602663 0.207363 O\n0.977700 0.296239 0.563735 O\n0.727339 0.899813 0.778025 O\n0.250574 0.345955 0.800410 F\n0.249426 0.847103 0.800410 F\n",
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"formula_full": "Sr2 Li2 Nb4 O12 F2",
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{
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"structure_string": "Co3 Mo1\n1.0\n3.593137 0.000000 0.000000\n0.000000 3.593137 0.000000\n0.000000 0.000000 3.593137\nCo Mo\n3 1\ndirect\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Mo\n",
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{
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"structure_string": "Al9 Si2 B1 O19\n1.0\n2.896715 7.585793 0.000000\n-2.896715 7.585793 0.000000\n0.000000 0.316890 7.669627\nAl Si B O\n9 2 1 19\ndirect\n0.550692 0.550692 0.832824 Al\n0.438206 0.438206 0.314307 Al\n0.378650 0.864987 0.163890 Al\n0.864987 0.378650 0.163890 Al\n0.629130 0.135761 0.650083 Al\n0.135761 0.629130 0.650083 Al\n0.746781 0.746781 0.852811 Al\n0.204416 0.204416 0.492582 Al\n0.702891 0.702891 0.496803 Al\n0.295534 0.295534 0.996372 Si\n0.049245 0.049245 0.818885 Si\n0.976519 0.976519 0.363334 B\n0.549046 0.549046 0.237016 O\n0.455541 0.455541 0.709735 O\n0.685803 0.685803 0.055675 O\n0.318817 0.318817 0.546159 O\n0.950668 0.950668 0.735863 O\n0.049777 0.049777 0.252114 O\n0.191874 0.191874 0.073113 O\n0.805651 0.805651 0.607803 O\n0.283925 0.822190 0.944950 O\n0.822190 0.283925 0.944950 O\n0.729387 0.148593 0.420503 O\n0.148593 0.729387 0.420503 O\n0.539169 0.078828 0.866892 O\n0.078828 0.539169 0.866892 O\n0.440924 0.933047 0.371809 O\n0.933047 0.440924 0.371809 O\n0.364880 0.364880 0.146872 O\n0.651317 0.651317 0.709285 O\n0.125448 0.125448 0.666588 O\n",
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