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{
"id": "mp-1213277",
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{
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"structure_string": "Pr12 Fe12 Sb36\n1.0\n6.297982 0.000000 0.000000\n0.000000 12.837543 0.000000\n0.000000 0.000000 18.328004\nPr Fe Sb\n12 12 36\ndirect\n0.524896 0.297068 0.582805 Pr\n0.475104 0.702932 0.417195 Pr\n0.475104 0.702932 0.082805 Pr\n0.024896 0.702932 0.917195 Pr\n0.524896 0.297068 0.917195 Pr\n0.975104 0.297068 0.082805 Pr\n0.975104 0.297068 0.417195 Pr\n0.024896 0.702932 0.582805 Pr\n0.057285 0.305757 0.750000 Pr\n0.942715 0.694243 0.250000 Pr\n0.557285 0.694243 0.750000 Pr\n0.442715 0.305757 0.250000 Pr\n0.250000 0.103725 0.500000 Fe\n0.750000 0.896275 0.500000 Fe\n0.750000 0.896275 0.000000 Fe\n0.250000 0.103725 0.000000 Fe\n0.828403 0.099889 0.679410 Fe\n0.171597 0.900111 0.320590 Fe\n0.171597 0.900111 0.179410 Fe\n0.328403 0.900111 0.820590 Fe\n0.828403 0.099889 0.820590 Fe\n0.671597 0.099889 0.179410 Fe\n0.671597 0.099889 0.320590 Fe\n0.328403 0.900111 0.679410 Fe\n0.293997 0.503238 0.665735 Sb\n0.706003 0.496762 0.334265 Sb\n0.706003 0.496762 0.165735 Sb\n0.793997 0.496762 0.834265 Sb\n0.293997 0.503238 0.834265 Sb\n0.206003 0.503238 0.165735 Sb\n0.206003 0.503238 0.334265 Sb\n0.793997 0.496762 0.665735 Sb\n0.179753 0.058941 0.750000 Sb\n0.820247 0.941059 0.250000 Sb\n0.679753 0.941059 0.750000 Sb\n0.320247 0.058941 0.250000 Sb\n0.250000 0.496320 0.500000 Sb\n0.750000 0.503680 0.500000 Sb\n0.750000 0.503680 0.000000 Sb\n0.250000 0.496320 0.000000 Sb\n0.539995 0.029189 0.586061 Sb\n0.460005 0.970811 0.413939 Sb\n0.460005 0.970811 0.086061 Sb\n0.039995 0.970811 0.913939 Sb\n0.539995 0.029189 0.913939 Sb\n0.960005 0.029189 0.086061 Sb\n0.960005 0.029189 0.413939 Sb\n0.039995 0.970811 0.586061 Sb\n0.023186 0.219016 0.584165 Sb\n0.976814 0.780984 0.415835 Sb\n0.976814 0.780984 0.084165 Sb\n0.523186 0.780984 0.915835 Sb\n0.023186 0.219016 0.915835 Sb\n0.476814 0.219016 0.084165 Sb\n0.476814 0.219016 0.415835 Sb\n0.523186 0.780984 0.584165 Sb\n0.553322 0.216347 0.750000 Sb\n0.446678 0.783653 0.250000 Sb\n0.053322 0.783653 0.750000 Sb\n0.946678 0.216347 0.250000 Sb\n",
"nsites": 60,
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"formula_full": "Pr12 Fe12 Sb36",
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{
"id": "mp-1219697",
"created_at": "2022-09-04T14:39:14.078804Z",
"structure_string": "Rb3 Ag9 Sb4 S12\n1.0\n-5.567237 5.567237 5.934460\n5.567237 -5.567237 5.934460\n5.567237 5.567237 -5.934460\nRb Ag Sb S\n3 9 4 12\ndirect\n0.000000 0.000000 0.000000 Rb\n0.671751 0.671751 0.000000 Rb\n0.328249 0.328249 0.000000 Rb\n0.250000 0.750000 0.500000 Ag\n0.334302 0.486760 0.493716 Ag\n0.993044 0.840585 0.506284 Ag\n0.501541 0.006239 0.169348 Ag\n0.836891 0.332193 0.830652 Ag\n0.667807 0.498459 0.504698 Ag\n0.993761 0.163109 0.495302 Ag\n0.513240 0.006956 0.847542 Ag\n0.159415 0.665698 0.152458 Ag\n0.120683 0.607424 0.740932 Sb\n0.866492 0.379750 0.259068 Sb\n0.620250 0.879317 0.486742 Sb\n0.392576 0.133508 0.513258 Sb\n0.211299 0.888083 0.781260 S\n0.106823 0.430039 0.218740 S\n0.902101 0.108094 0.689862 S\n0.418232 0.212240 0.310138 S\n0.787760 0.097899 0.205993 S\n0.891906 0.581768 0.794007 S\n0.111917 0.893177 0.323216 S\n0.569961 0.788701 0.676784 S\n0.336525 0.691535 0.023225 S\n0.668310 0.313299 0.976775 S\n0.686701 0.663475 0.355011 S\n0.308465 0.331690 0.644989 S\n",
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"volume": 735.7336469922935,
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"formula_full": "Rb3 Ag9 Sb4 S12",
"formula_reduced": "Rb3Ag9(SbS3)4",
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"spacegroup": 82
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{
"id": "mp-1099118",
"created_at": "2022-09-04T14:39:14.099086Z",
"structure_string": "Ca1 Ce1 Mg6\n1.0\n3.397970 -5.625157 0.000000\n3.397970 5.625157 0.000000\n0.000000 0.000000 5.333085\nCa Ce Mg\n1 1 6\ndirect\n0.843203 0.156797 0.000000 Ca\n0.654966 0.345034 0.500000 Ce\n0.835563 0.665938 0.000000 Mg\n0.334062 0.164437 0.000000 Mg\n0.336689 0.663311 0.000000 Mg\n0.668103 0.832923 0.500000 Mg\n0.167077 0.331897 0.500000 Mg\n0.160339 0.839661 0.500000 Mg\n",
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"formula_full": "Ca1 Ce1 Mg6",
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{
"id": "mp-975359",
"created_at": "2022-09-04T14:39:14.143175Z",
"structure_string": "Rb1 Fe2 As2\n1.0\n-1.878397 1.878397 7.243895\n1.878397 -1.878397 7.243895\n1.878397 1.878397 -7.243895\nRb Fe As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.346603 0.346603 0.000000 As\n0.653397 0.653397 0.000000 As\n",
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{
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"structure_string": "Cr2 O1\n1.0\n0.000000 2.863517 2.863517\n2.863517 0.000000 2.863517\n2.863517 2.863517 0.000000\nCr O\n2 1\ndirect\n0.250000 0.250000 0.250000 Cr\n0.750000 0.750000 0.750000 Cr\n0.000000 0.000000 0.000000 O\n",
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{
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"structure_string": "Na6 Y2 H24 C6 O30\n1.0\n5.841327 -10.117475 0.000000\n5.841327 10.117475 0.000000\n0.000000 0.000000 5.858536\nNa Y H C O\n6 2 24 6 30\ndirect\n0.637509 0.633514 0.173076 Na\n0.996005 0.362491 0.173076 Na\n0.366486 0.003995 0.173076 Na\n0.362491 0.366486 0.673076 Na\n0.633514 0.996005 0.673076 Na\n0.003995 0.637509 0.673076 Na\n0.333333 0.666667 0.912333 Y\n0.666667 0.333333 0.412333 Y\n0.111627 0.680259 0.149892 H\n0.131804 0.001266 0.939657 H\n0.094941 0.235639 0.542611 H\n0.319741 0.431368 0.149892 H\n0.680259 0.568632 0.649892 H\n0.568632 0.888373 0.149892 H\n0.431368 0.111627 0.649892 H\n0.218478 0.718091 0.354068 H\n0.281909 0.500387 0.354068 H\n0.130538 0.131804 0.439657 H\n0.905059 0.764361 0.042611 H\n0.888373 0.319741 0.649892 H\n0.869462 0.868196 0.939657 H\n0.781522 0.281909 0.854068 H\n0.001266 0.869462 0.439657 H\n0.998734 0.130538 0.939657 H\n0.764361 0.859302 0.542611 H\n0.499613 0.781522 0.354068 H\n0.500387 0.218478 0.854068 H\n0.235639 0.140698 0.042611 H\n0.868196 0.998734 0.439657 H\n0.718091 0.499613 0.854068 H\n0.140698 0.905059 0.542611 H\n0.859302 0.094941 0.042611 H\n0.124934 0.443803 0.679040 C\n0.556197 0.681131 0.679040 C\n0.875066 0.556197 0.179040 C\n0.318869 0.875066 0.679040 C\n0.681131 0.124934 0.179040 C\n0.443803 0.318869 0.179040 C\n0.653100 0.687915 0.563462 O\n0.298642 0.503187 0.186267 O\n0.902828 0.502481 0.347358 O\n0.497519 0.400347 0.347358 O\n0.496813 0.795455 0.186267 O\n0.507977 0.758623 0.631467 O\n0.599653 0.097172 0.347358 O\n0.503187 0.204545 0.686267 O\n0.956349 0.144609 0.071560 O\n0.965185 0.653100 0.063462 O\n0.758623 0.250646 0.131467 O\n0.701358 0.496813 0.686267 O\n0.687915 0.034815 0.063462 O\n0.034815 0.346900 0.563462 O\n0.250646 0.492023 0.631467 O\n0.400347 0.902828 0.847358 O\n0.855391 0.811741 0.071560 O\n0.811741 0.956349 0.571560 O\n0.241377 0.749354 0.631467 O\n0.749354 0.507977 0.131467 O\n0.312085 0.965185 0.563462 O\n0.204545 0.701358 0.186267 O\n0.492023 0.241377 0.131467 O\n0.502481 0.599653 0.847358 O\n0.097172 0.497519 0.847358 O\n0.795455 0.298642 0.686267 O\n0.144609 0.188259 0.571560 O\n0.043651 0.855391 0.571560 O\n0.188259 0.043651 0.071560 O\n0.346900 0.312085 0.063462 O\n",
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{
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{
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{
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},
{
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},
{
"id": "mp-776691",
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"structure_string": "Li24 V8 F40\n1.0\n5.661756 0.000000 0.000000\n0.000000 12.016350 0.000000\n0.000000 0.000000 12.043269\nLi V F\n24 8 40\ndirect\n0.042936 0.300987 0.330023 Li\n0.042936 0.199013 0.830023 Li\n0.162714 0.082662 0.579865 Li\n0.162714 0.417338 0.079865 Li\n0.230564 0.537492 0.316093 Li\n0.230564 0.962508 0.816093 Li\n0.269436 0.037492 0.316093 Li\n0.269436 0.462508 0.816093 Li\n0.337286 0.917338 0.079865 Li\n0.337286 0.582662 0.579865 Li\n0.457064 0.699013 0.830023 Li\n0.457064 0.800987 0.330023 Li\n0.542936 0.300987 0.169977 Li\n0.542936 0.199013 0.669977 Li\n0.662714 0.417338 0.420135 Li\n0.662714 0.082662 0.920135 Li\n0.730564 0.537492 0.183907 Li\n0.730564 0.962508 0.683907 Li\n0.769436 0.462508 0.683907 Li\n0.769436 0.037492 0.183907 Li\n0.837286 0.582662 0.920135 Li\n0.837286 0.917338 0.420135 Li\n0.957064 0.800987 0.169977 Li\n0.957064 0.699013 0.669977 Li\n0.219162 0.166484 0.072420 V\n0.219162 0.333516 0.572420 V\n0.280838 0.666484 0.072420 V\n0.280838 0.833516 0.572420 V\n0.719162 0.166484 0.427580 V\n0.719162 0.333516 0.927580 V\n0.780838 0.666484 0.427580 V\n0.780838 0.833516 0.927580 V\n0.958944 0.642479 0.146812 F\n0.958944 0.857521 0.646812 F\n0.109218 0.687173 0.507276 F\n0.109218 0.812827 0.007276 F\n0.116980 0.481581 0.661281 F\n0.116980 0.018419 0.161281 F\n0.185148 0.299134 0.192381 F\n0.185148 0.200866 0.692381 F\n0.317717 0.072126 0.930238 F\n0.317717 0.427874 0.430238 F\n0.182283 0.572126 0.930238 F\n0.182283 0.927874 0.430238 F\n0.314852 0.799134 0.192381 F\n0.314852 0.700866 0.692381 F\n0.383020 0.981581 0.661281 F\n0.383020 0.518419 0.161281 F\n0.390782 0.187173 0.507276 F\n0.390782 0.312827 0.007276 F\n0.541056 0.142479 0.146812 F\n0.541056 0.357521 0.646812 F\n0.458944 0.857521 0.853188 F\n0.458944 0.642479 0.353188 F\n0.609218 0.687173 0.992724 F\n0.609218 0.812827 0.492724 F\n0.616980 0.481581 0.838719 F\n0.616980 0.018419 0.338719 F\n0.685148 0.200866 0.807619 F\n0.685148 0.299134 0.307619 F\n0.817717 0.427874 0.069762 F\n0.817717 0.072126 0.569762 F\n0.682283 0.572126 0.569762 F\n0.682283 0.927874 0.069762 F\n0.814852 0.799134 0.307619 F\n0.814852 0.700866 0.807619 F\n0.883020 0.518419 0.338719 F\n0.883020 0.981581 0.838719 F\n0.890782 0.312827 0.492724 F\n0.890782 0.187173 0.992724 F\n0.041056 0.142479 0.353188 F\n0.041056 0.357521 0.853188 F\n",
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"formula_full": "Li24 V8 F40",
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}
]
}