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{
"id": "mp-1214212",
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"structure_string": "Ca4 Al6 Si6 O26\n1.0\n5.655963 0.000000 0.000000\n0.000000 8.918844 0.000000\n0.000000 4.287139 9.293985\nCa Al Si O\n4 6 6 26\ndirect\n0.250000 0.610626 0.149674 Ca\n0.750000 0.389374 0.850326 Ca\n0.250000 0.174678 0.424346 Ca\n0.750000 0.825322 0.575654 Ca\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.250000 0.942214 0.769939 Al\n0.750000 0.057786 0.230061 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.250000 0.592421 0.731294 Si\n0.750000 0.407579 0.268706 Si\n0.250000 0.868261 0.317030 Si\n0.750000 0.131739 0.682970 Si\n0.250000 0.290589 0.050240 Si\n0.750000 0.709411 0.949760 Si\n0.250000 0.067485 0.872497 O\n0.750000 0.932515 0.127503 O\n0.250000 0.338156 0.183500 O\n0.750000 0.661844 0.816500 O\n0.005073 0.191805 0.044107 O\n0.994927 0.808195 0.955893 O\n0.505073 0.808195 0.955893 O\n0.494927 0.191805 0.044107 O\n0.250000 0.782797 0.704618 O\n0.750000 0.217203 0.295382 O\n0.250000 0.895308 0.144974 O\n0.750000 0.104692 0.855026 O\n0.015871 0.542758 0.662830 O\n0.984129 0.457242 0.337170 O\n0.515871 0.457242 0.337170 O\n0.484129 0.542758 0.662830 O\n0.014788 0.955285 0.352253 O\n0.985212 0.044715 0.647747 O\n0.514788 0.044715 0.647747 O\n0.485212 0.955285 0.352253 O\n0.250000 0.352616 0.553886 O\n0.750000 0.647384 0.446114 O\n0.250000 0.468605 0.904227 O\n0.750000 0.531395 0.095773 O\n0.250000 0.665197 0.407373 O\n0.750000 0.334803 0.592627 O\n",
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{
"id": "mp-1036223",
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"structure_string": "Y1 Mg14 Mn1 O16\n1.0\n8.742935 0.000000 0.000000\n0.000000 8.742935 0.000000\n0.000000 0.000000 4.376649\nY Mg Mn O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.249747 0.000000 0.500000 Mg\n0.750253 0.000000 0.500000 Mg\n0.236163 0.500000 0.500000 Mg\n0.763837 0.500000 0.500000 Mg\n0.000000 0.249747 0.500000 Mg\n0.500000 0.236163 0.500000 Mg\n0.000000 0.750253 0.500000 Mg\n0.500000 0.763837 0.500000 Mg\n0.243102 0.243102 0.000000 Mg\n0.756898 0.243102 0.000000 Mg\n0.243102 0.756898 0.000000 Mg\n0.756898 0.756898 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.257659 0.000000 O\n0.500000 0.241888 0.000000 O\n0.000000 0.742341 0.000000 O\n0.500000 0.758112 0.000000 O\n0.250278 0.250278 0.500000 O\n0.749722 0.250278 0.500000 O\n0.250278 0.749722 0.500000 O\n0.749722 0.749722 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.257659 0.000000 0.000000 O\n0.742341 0.000000 0.000000 O\n0.241888 0.500000 0.000000 O\n0.758112 0.500000 0.000000 O\n",
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"formula_full": "Y1 Mg14 Mn1 O16",
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"spacegroup": 123
},
{
"id": "mp-1046030",
"created_at": "2022-09-04T14:47:44.919789Z",
"structure_string": "Ba2 Ti2 Tl1 O7\n1.0\n3.806019 0.000000 0.000000\n0.000000 3.806019 0.000000\n0.000000 0.000000 13.358169\nBa Ti Tl O\n2 2 1 7\ndirect\n0.500000 0.500000 0.701389 Ba\n0.500000 0.500000 0.298611 Ba\n0.000000 0.000000 0.878912 Ti\n0.000000 0.000000 0.121088 Ti\n0.000000 0.000000 0.500000 Tl\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.859959 O\n0.500000 0.000000 0.859959 O\n0.000000 0.500000 0.140041 O\n0.500000 0.000000 0.140041 O\n0.000000 0.000000 0.660129 O\n0.000000 0.000000 0.339871 O\n",
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"formula_full": "Ba2 Ti2 Tl1 O7",
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"energy": -87.72275085999999,
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},
{
"id": "mp-1410541",
"created_at": "2022-09-04T14:47:45.054341Z",
"structure_string": "Li4 Fe2 F10\n1.0\n5.271958 0.000000 0.000000\n-2.356464 5.202973 0.000000\n-0.402930 -2.389719 6.582576\nLi Fe F\n4 2 10\ndirect\n0.500000 0.000000 0.500000 Li\n0.190555 0.330178 0.228343 Li\n0.809445 0.669822 0.771657 Li\n0.489119 0.992482 0.000295 Li\n0.877082 0.749107 0.275061 Fe\n0.122918 0.250893 0.724939 Fe\n0.566820 0.390588 0.182739 F\n0.843636 0.349915 0.632438 F\n0.199860 0.151666 0.431712 F\n0.156364 0.650085 0.367562 F\n0.348605 0.067338 0.764519 F\n0.800140 0.848334 0.568288 F\n0.968238 0.210768 0.961227 F\n0.031762 0.789232 0.038773 F\n0.433180 0.609412 0.817261 F\n0.651395 0.932662 0.235481 F\n",
"nsites": 16,
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"elements": [
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"density": 3.029726575787936,
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"volume": 180.55910606967953,
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"formula_full": "Li4 Fe2 F10",
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"formula_anonymous": "AB2C5",
"energy": -84.45049746000001,
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{
"id": "mp-1175965",
"created_at": "2022-09-04T14:47:44.325411Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.977999 0.000000 0.000000\n0.169972 5.958424 0.000000\n1.878823 0.295605 9.645460\nLi Mn Co O\n9 2 5 16\ndirect\n0.252204 0.995430 0.246531 Li\n0.255795 0.256414 0.753667 Li\n0.243580 0.503262 0.246203 Li\n0.743501 0.258814 0.244330 Li\n0.754130 0.495709 0.754191 Li\n0.755986 0.745914 0.248410 Li\n0.244439 0.743809 0.754469 Li\n0.752028 0.003612 0.753485 Li\n0.000599 0.500134 0.999306 Li\n0.997453 0.003145 0.001492 Mn\n0.000417 0.249538 0.498909 Mn\n0.999821 0.749727 0.500971 Co\n0.501419 0.501918 0.500102 Co\n0.499214 0.745544 0.999384 Co\n0.498856 0.997317 0.500328 Co\n0.494424 0.257440 0.998038 Co\n0.134921 0.762477 0.110974 O\n0.141236 0.015462 0.618991 O\n0.144383 0.229483 0.108277 O\n0.641601 0.025326 0.115821 O\n0.638666 0.245878 0.613888 O\n0.595751 0.493885 0.104684 O\n0.137153 0.522627 0.617401 O\n0.641609 0.743564 0.614463 O\n0.363231 0.254292 0.384490 O\n0.391035 0.472932 0.881463 O\n0.358811 0.754246 0.386476 O\n0.860103 0.484288 0.378971 O\n0.863279 0.773084 0.894487 O\n0.862226 0.975320 0.384841 O\n0.372131 0.002561 0.894556 O\n0.859997 0.236848 0.890401 O\n",
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"volume": 286.09426601564877,
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1207447",
"created_at": "2022-09-04T14:47:44.439680Z",
"structure_string": "Zr2 Si1 O2\n1.0\n3.144421 0.000000 0.000000\n0.000000 3.144421 0.000000\n0.000000 0.000000 11.774436\nZr Si O\n2 1 2\ndirect\n0.500000 0.500000 0.239746 Zr\n0.500000 0.500000 0.760254 Zr\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.610585 O\n0.500000 0.500000 0.389415 O\n",
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{
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"structure_string": "Mo4 As4\n1.0\n3.386298 0.000000 0.000000\n0.000000 6.047021 0.000000\n0.000000 0.000000 6.449676\nMo As\n4 4\ndirect\n0.250000 0.513514 0.684063 Mo\n0.750000 0.486486 0.315937 Mo\n0.250000 0.013514 0.815937 Mo\n0.750000 0.986486 0.184063 Mo\n0.250000 0.687858 0.068218 As\n0.750000 0.312142 0.931782 As\n0.250000 0.187858 0.431782 As\n0.750000 0.812142 0.568218 As\n",
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{
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"structure_string": "Na20 Sn4 P12\n1.0\n7.493000 0.000000 0.000000\n0.000000 8.350736 0.000000\n0.000000 8.265902 13.399226\nNa Sn P\n20 4 12\ndirect\n0.496252 0.092834 0.240045 Na\n0.996252 0.907166 0.259955 Na\n0.503748 0.907166 0.759955 Na\n0.003748 0.092834 0.740045 Na\n0.040083 0.411729 0.411072 Na\n0.540083 0.588271 0.088928 Na\n0.959917 0.588271 0.588928 Na\n0.459917 0.411729 0.911072 Na\n0.521970 0.252564 0.412023 Na\n0.021970 0.747436 0.087977 Na\n0.478030 0.747436 0.587977 Na\n0.978030 0.252564 0.912023 Na\n0.660457 0.995334 0.082154 Na\n0.160457 0.004666 0.417846 Na\n0.339543 0.004666 0.917846 Na\n0.839543 0.995334 0.582154 Na\n0.857729 0.315090 0.257585 Na\n0.357729 0.684910 0.242415 Na\n0.142271 0.684910 0.742415 Na\n0.642271 0.315090 0.757585 Na\n0.647164 0.661182 0.410952 Sn\n0.147164 0.338818 0.089048 Sn\n0.352836 0.338818 0.589048 Sn\n0.852836 0.661182 0.910952 Sn\n0.701975 0.334687 0.571051 P\n0.201975 0.665313 0.928949 P\n0.298025 0.665313 0.428949 P\n0.798025 0.334687 0.071051 P\n0.767516 0.938308 0.417840 P\n0.267516 0.061692 0.082160 P\n0.232484 0.061692 0.582160 P\n0.732484 0.938308 0.917840 P\n0.745158 0.638609 0.263726 P\n0.245158 0.361391 0.236274 P\n0.254842 0.361391 0.736274 P\n0.754842 0.638609 0.763726 P\n",
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{
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}