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{
"id": "mp-774582",
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"structure_string": "Li8 Ti12 Mn4 O32\n1.0\n8.562535 0.000000 0.000000\n0.000000 8.562535 0.000000\n0.000000 0.000000 8.562535\nLi Ti Mn O\n8 12 4 32\ndirect\n0.001528 0.001528 0.001528 Li\n0.248472 0.248472 0.248472 Li\n0.251528 0.751528 0.748472 Li\n0.498472 0.998472 0.501528 Li\n0.501528 0.498472 0.998472 Li\n0.748472 0.251528 0.751528 Li\n0.751528 0.748472 0.251528 Li\n0.998472 0.501528 0.498472 Li\n0.121929 0.128071 0.625000 Ti\n0.125000 0.378071 0.871929 Ti\n0.128071 0.625000 0.121929 Ti\n0.371929 0.375000 0.621929 Ti\n0.375000 0.621929 0.371929 Ti\n0.378071 0.871929 0.125000 Ti\n0.621929 0.371929 0.375000 Ti\n0.625000 0.121929 0.128071 Ti\n0.628071 0.875000 0.878071 Ti\n0.871929 0.125000 0.378071 Ti\n0.875000 0.878071 0.628071 Ti\n0.878071 0.628071 0.875000 Ti\n0.125000 0.875000 0.375000 Mn\n0.375000 0.125000 0.875000 Mn\n0.625000 0.625000 0.625000 Mn\n0.875000 0.375000 0.125000 Mn\n0.097343 0.130209 0.392961 O\n0.107039 0.902657 0.630209 O\n0.114708 0.614708 0.885292 O\n0.119791 0.152657 0.857039 O\n0.130209 0.392961 0.097343 O\n0.135292 0.364708 0.635292 O\n0.142961 0.619791 0.347343 O\n0.152657 0.857039 0.119791 O\n0.347343 0.142961 0.619791 O\n0.357039 0.380209 0.847343 O\n0.364708 0.635292 0.135292 O\n0.369791 0.607039 0.597343 O\n0.380209 0.847343 0.357039 O\n0.385292 0.385292 0.385292 O\n0.392961 0.097343 0.130209 O\n0.402657 0.869791 0.892961 O\n0.597343 0.369791 0.607039 O\n0.607039 0.597343 0.369791 O\n0.614708 0.885292 0.114708 O\n0.619791 0.347343 0.142961 O\n0.630209 0.107039 0.902657 O\n0.635292 0.135292 0.364708 O\n0.642961 0.880209 0.652657 O\n0.652657 0.642961 0.880209 O\n0.847343 0.357039 0.380209 O\n0.857039 0.119791 0.152657 O\n0.864708 0.864708 0.864708 O\n0.869791 0.892961 0.402657 O\n0.880209 0.652657 0.642961 O\n0.885292 0.114708 0.614708 O\n0.892961 0.402657 0.869791 O\n0.902657 0.630209 0.107039 O\n",
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"formula_full": "Li8 Ti12 Mn4 O32",
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{
"id": "mp-4214",
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"structure_string": "Lu8 Fe56 B4\n1.0\n8.700447 0.000000 0.000000\n0.000000 8.700447 0.000000\n0.000000 0.000000 11.774818\nLu Fe B\n8 56 4\ndirect\n0.856540 0.143460 0.000000 Lu\n0.356540 0.356540 0.500000 Lu\n0.643460 0.643460 0.500000 Lu\n0.143460 0.856540 0.000000 Lu\n0.734000 0.734000 0.000000 Lu\n0.766000 0.234000 0.500000 Lu\n0.234000 0.766000 0.500000 Lu\n0.266000 0.266000 0.000000 Lu\n0.357985 0.037281 0.173795 Fe\n0.642015 0.962719 0.173795 Fe\n0.037281 0.357985 0.826205 Fe\n0.537281 0.142015 0.673795 Fe\n0.462719 0.857985 0.673795 Fe\n0.142015 0.537281 0.326205 Fe\n0.857985 0.462719 0.326205 Fe\n0.962719 0.642015 0.826205 Fe\n0.642015 0.962719 0.826205 Fe\n0.357985 0.037281 0.826205 Fe\n0.962719 0.642015 0.173795 Fe\n0.462719 0.857985 0.326205 Fe\n0.537281 0.142015 0.326205 Fe\n0.857985 0.462719 0.673795 Fe\n0.142015 0.537281 0.673795 Fe\n0.037281 0.357985 0.173795 Fe\n0.565646 0.224270 0.125596 Fe\n0.434354 0.775730 0.125596 Fe\n0.224270 0.565646 0.874404 Fe\n0.724270 0.934354 0.625596 Fe\n0.275730 0.065646 0.625596 Fe\n0.934354 0.724270 0.374404 Fe\n0.065646 0.275730 0.374404 Fe\n0.775730 0.434354 0.874404 Fe\n0.434354 0.775730 0.874404 Fe\n0.565646 0.224270 0.874404 Fe\n0.775730 0.434354 0.125596 Fe\n0.275730 0.065646 0.374404 Fe\n0.724270 0.934354 0.374404 Fe\n0.065646 0.275730 0.625596 Fe\n0.934354 0.724270 0.625596 Fe\n0.224270 0.565646 0.125596 Fe\n0.683215 0.683215 0.754012 Fe\n0.316785 0.316785 0.754012 Fe\n0.683215 0.683215 0.245988 Fe\n0.183215 0.816785 0.254012 Fe\n0.816785 0.183215 0.254012 Fe\n0.816785 0.183215 0.745988 Fe\n0.183215 0.816785 0.745988 Fe\n0.316785 0.316785 0.245988 Fe\n0.903130 0.903130 0.801916 Fe\n0.096870 0.096870 0.801916 Fe\n0.903130 0.903130 0.198084 Fe\n0.403130 0.596870 0.301916 Fe\n0.596870 0.403130 0.301916 Fe\n0.596870 0.403130 0.698084 Fe\n0.403130 0.596870 0.698084 Fe\n0.096870 0.096870 0.198084 Fe\n0.000000 0.000000 0.383831 Fe\n0.500000 0.500000 0.883831 Fe\n0.500000 0.500000 0.116169 Fe\n0.000000 0.000000 0.616169 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.625402 0.374598 0.000000 B\n0.125402 0.125402 0.500000 B\n0.874598 0.874598 0.500000 B\n0.374598 0.625402 0.000000 B\n",
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{
"id": "mp-1176818",
"created_at": "2022-09-04T14:46:08.670626Z",
"structure_string": "Li2 Bi2 P8 O24\n1.0\n7.470706 0.000000 0.293266\n0.000000 9.004084 0.000000\n-1.186277 0.000000 8.303397\nLi Bi P O\n2 2 8 24\ndirect\n0.304156 0.233063 0.144024 Li\n0.695844 0.733063 0.855976 Li\n0.260990 0.011177 0.686242 Bi\n0.739010 0.511177 0.313758 Bi\n0.136792 0.631338 0.555741 P\n0.179663 0.568505 0.217864 P\n0.427565 0.403723 0.632598 P\n0.565849 0.274781 0.944681 P\n0.434151 0.774781 0.055319 P\n0.572435 0.903723 0.367402 P\n0.820337 0.068505 0.782136 P\n0.863208 0.131338 0.444259 P\n0.020966 0.068691 0.830886 O\n0.036593 0.045552 0.471678 O\n0.128787 0.779146 0.635637 O\n0.223449 0.652858 0.388391 O\n0.284800 0.534069 0.663112 O\n0.381331 0.846139 0.897097 O\n0.259575 0.687968 0.102772 O\n0.401717 0.176012 0.939026 O\n0.333050 0.259690 0.596586 O\n0.278520 0.424963 0.219866 O\n0.442185 0.961227 0.476800 O\n0.536515 0.403829 0.811088 O\n0.463485 0.903829 0.188912 O\n0.557815 0.461227 0.523200 O\n0.721480 0.924963 0.780134 O\n0.666950 0.759690 0.403414 O\n0.598283 0.676012 0.060974 O\n0.740425 0.187968 0.897228 O\n0.618669 0.346139 0.102903 O\n0.715200 0.034070 0.336888 O\n0.776551 0.152858 0.611609 O\n0.871213 0.279146 0.364363 O\n0.963407 0.545552 0.528322 O\n0.979033 0.568691 0.169114 O\n",
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"formula_full": "Li2 Bi2 P8 O24",
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{
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"structure_string": "Na6 Ti2 F12\n1.0\n5.873706 0.000000 0.000000\n0.000000 5.726021 0.000000\n0.000000 5.618267 8.102246\nNa Ti F\n6 2 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.051007 0.734781 0.752163 Na\n0.948993 0.265219 0.247837 Na\n0.551007 0.265219 0.747837 Na\n0.448993 0.734781 0.252163 Na\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.783972 0.755462 0.567624 F\n0.216028 0.244538 0.432376 F\n0.283972 0.244538 0.932376 F\n0.716028 0.755462 0.067624 F\n0.452524 0.884171 0.728953 F\n0.547476 0.115829 0.271047 F\n0.952524 0.115829 0.771047 F\n0.047476 0.884171 0.228953 F\n0.321071 0.665824 0.545722 F\n0.678929 0.334176 0.454278 F\n0.821071 0.334176 0.954278 F\n0.178929 0.665824 0.045722 F\n",
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{
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"structure_string": "Tb2 Co8 B8\n1.0\n5.000441 0.000000 0.000000\n0.000000 5.000441 0.000000\n0.000000 0.000000 6.978172\nTb Co B\n2 8 8\ndirect\n0.750000 0.250000 0.250000 Tb\n0.250000 0.750000 0.750000 Tb\n0.004456 0.750000 0.113115 Co\n0.495544 0.750000 0.113115 Co\n0.750000 0.004456 0.613115 Co\n0.750000 0.495544 0.613115 Co\n0.995544 0.250000 0.886885 Co\n0.504456 0.250000 0.886885 Co\n0.250000 0.995544 0.386885 Co\n0.250000 0.504456 0.386885 Co\n0.575665 0.750000 0.408002 B\n0.924335 0.750000 0.408002 B\n0.750000 0.575665 0.908002 B\n0.750000 0.924335 0.908002 B\n0.424335 0.250000 0.591998 B\n0.075665 0.250000 0.591998 B\n0.250000 0.424335 0.091998 B\n0.250000 0.075665 0.091998 B\n",
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{
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{
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"structure_string": "Cd1 Fe1 S2\n1.0\n6.680318 -1.996435 0.000000\n6.680318 1.996435 0.000000\n6.083677 0.000000 3.406065\nCd Fe S\n1 1 2\ndirect\n0.002423 0.002423 0.002423 Cd\n0.499212 0.499212 0.499212 Fe\n0.132392 0.132392 0.132392 S\n0.615974 0.615974 0.615974 S\n",
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{
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{
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"created_at": "2022-09-04T14:46:09.120486Z",
"structure_string": "Sr2 Al4 Si12 O42\n1.0\n17.330858 0.000000 0.000000\n0.000000 6.974889 0.000000\n0.000000 0.626912 7.825720\nSr Al Si O\n2 4 12 42\ndirect\n0.250000 0.611342 0.164544 Sr\n0.750000 0.388658 0.835456 Sr\n0.055947 0.597565 0.194322 Al\n0.555947 0.402435 0.805678 Al\n0.944053 0.402435 0.805678 Al\n0.444053 0.597565 0.194322 Al\n0.051090 0.084210 0.650133 Si\n0.551090 0.915790 0.349867 Si\n0.948910 0.915790 0.349867 Si\n0.448910 0.084210 0.650133 Si\n0.087996 0.680033 0.819647 Si\n0.587996 0.319967 0.180353 Si\n0.912004 0.319967 0.180353 Si\n0.412004 0.680033 0.819647 Si\n0.156361 0.437707 0.532909 Si\n0.656361 0.562293 0.467091 Si\n0.843639 0.562293 0.467091 Si\n0.343639 0.437707 0.532909 Si\n0.121323 0.643837 0.016836 O\n0.621323 0.356163 0.983164 O\n0.878677 0.356163 0.983164 O\n0.378677 0.643837 0.016836 O\n0.999892 0.608267 0.812729 O\n0.499892 0.391733 0.187271 O\n0.000108 0.391733 0.187271 O\n0.500108 0.608267 0.812729 O\n0.001787 0.798302 0.227326 O\n0.501787 0.201698 0.772674 O\n0.998213 0.201698 0.772674 O\n0.498213 0.798302 0.227326 O\n0.096560 0.907459 0.756655 O\n0.596560 0.092541 0.243345 O\n0.903440 0.092541 0.243345 O\n0.403440 0.907459 0.756655 O\n0.128333 0.550640 0.354010 O\n0.628333 0.449360 0.645990 O\n0.871667 0.449360 0.645990 O\n0.371667 0.550640 0.354010 O\n0.145019 0.559664 0.698293 O\n0.645018 0.440336 0.301707 O\n0.854981 0.440336 0.301707 O\n0.354981 0.559664 0.698293 O\n0.119128 0.224820 0.560781 O\n0.619128 0.775180 0.439219 O\n0.880872 0.775180 0.439219 O\n0.380872 0.224820 0.560781 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.250000 0.413164 0.497254 O\n0.750000 0.586836 0.502746 O\n0.250000 0.120052 0.854905 O\n0.750000 0.879948 0.145095 O\n0.214430 0.099702 0.237634 O\n0.714430 0.900298 0.762366 O\n0.785570 0.900298 0.762366 O\n0.285570 0.099702 0.237634 O\n0.250000 0.283122 0.904300 O\n0.750000 0.716878 0.095700 O\n0.250000 0.782761 0.443265 O\n0.750000 0.217239 0.556735 O\n",
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"elements": [
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"spacegroup": 11
},
{
"id": "mp-1238836",
"created_at": "2022-09-04T14:46:09.121422Z",
"structure_string": "Cr8 Hg4 S16\n1.0\n3.523853 0.000000 0.000000\n0.000000 11.204656 0.000000\n0.000000 0.000000 12.853769\nCr Hg S\n8 4 16\ndirect\n0.250000 0.054255 0.112624 Cr\n0.750000 0.945745 0.887376 Cr\n0.750000 0.445745 0.612624 Cr\n0.250000 0.554255 0.387376 Cr\n0.250000 0.088168 0.593656 Cr\n0.750000 0.911832 0.406344 Cr\n0.750000 0.411832 0.093656 Cr\n0.250000 0.588168 0.906344 Cr\n0.250000 0.241253 0.320270 Hg\n0.750000 0.758747 0.679730 Hg\n0.750000 0.258747 0.820270 Hg\n0.250000 0.741253 0.179730 Hg\n0.750000 0.047574 0.713248 S\n0.250000 0.952426 0.286752 S\n0.250000 0.452426 0.213248 S\n0.750000 0.547574 0.786752 S\n0.250000 0.082147 0.932155 S\n0.750000 0.917853 0.067845 S\n0.750000 0.417853 0.432155 S\n0.250000 0.582147 0.567845 S\n0.750000 0.113176 0.463628 S\n0.250000 0.886824 0.536372 S\n0.250000 0.386824 0.963628 S\n0.750000 0.613176 0.036372 S\n0.750000 0.198719 0.148034 S\n0.250000 0.801281 0.851966 S\n0.250000 0.301281 0.648034 S\n0.750000 0.698719 0.351966 S\n",
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"elements": [
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],
"chemical_system": "Cr-Hg-S",
"density": 5.6648952405926085,
"density_atomic": 0.055171047506237775,
"volume": 507.5125680155747,
"volume_molar": 10.915400435924516,
"formula_full": "Cr8 Hg4 S16",
"formula_reduced": "Cr2HgS4",
"formula_anonymous": "AB2C4",
"energy": -164.52284694,
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"updated_at": "2021-11-28T01:37:16.435000Z",
"spacegroup": 62
},
{
"id": "mp-1096595",
"created_at": "2022-09-04T14:46:09.294087Z",
"structure_string": "Sr2 Li1 Zn1\n1.0\n-6.432329 7.143491 9.092268\n6.432329 -7.143491 9.092268\n6.432329 7.143491 -9.092268\nSr Li Zn\n2 1 1\ndirect\n0.747380 0.000000 0.747380 Sr\n0.252620 0.000000 0.252620 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Zn\n",
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"elements": [
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"Li",
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],
"chemical_system": "Li-Sr-Zn",
"density": 0.24602045999429512,
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"volume": 1671.132829802154,
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"formula_full": "Sr2 Li1 Zn1",
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"updated_at": "2021-11-28T01:37:20.929000Z",
"spacegroup": 71
}
]
}