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"structure_string": "Pr3 Ge3 B3 O15\n1.0\n3.506170 -6.072864 0.000000\n3.506170 6.072864 0.000000\n-0.000000 0.000000 6.853347\nPr Ge B O\n3 3 3 15\ndirect\n0.416132 0.413627 0.669498 Pr\n0.997494 0.583868 0.336164 Pr\n0.586373 0.002506 0.002831 Pr\n0.417567 0.425218 0.170182 Ge\n0.007650 0.582433 0.836848 Ge\n0.574782 0.992350 0.503515 Ge\n0.899820 0.883160 0.639174 B\n0.983340 0.100181 0.305841 B\n0.116840 0.016660 0.972507 B\n0.614228 0.476274 0.348030 O\n0.141737 0.815633 0.998947 O\n0.673896 0.858263 0.665612 O\n0.184367 0.326104 0.332279 O\n0.843076 0.648144 0.678892 O\n0.805067 0.156925 0.345558 O\n0.452838 0.612635 0.986519 O\n0.979334 0.935199 0.438063 O\n0.955864 0.020666 0.104728 O\n0.064801 0.044135 0.771396 O\n0.523726 0.137955 0.681363 O\n0.387365 0.840202 0.319851 O\n0.159798 0.547162 0.653184 O\n0.351856 0.194933 0.012225 O\n0.862045 0.385772 0.014696 O\n",
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{
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"updated_at": "2022-09-04T14:38:31.031149Z",
"structure_string": "Sb8 O16\n1.0\n6.447878 -0.000000 3.722684\n2.149292 6.079117 3.722684\n-0.000000 -0.000000 7.445369\nSb O\n8 16\ndirect\n0.751194 0.751194 0.751193 Sb\n0.753582 0.248806 0.248805 Sb\n0.248806 0.753582 0.248805 Sb\n0.246418 0.751194 0.751194 Sb\n0.751194 0.246418 0.751193 Sb\n0.751194 0.751194 0.246417 Sb\n0.248806 0.248806 0.248806 Sb\n0.248806 0.248806 0.753582 Sb\n0.179632 0.179632 0.570368 O\n0.179631 0.570369 0.179631 O\n0.429631 0.820369 0.429631 O\n0.820368 0.429632 0.820368 O\n-0.000000 0.500000 -0.000000 O\n0.820368 0.820369 0.429631 O\n0.570368 0.179632 0.179631 O\n0.570368 0.570369 0.179631 O\n0.570368 0.179632 0.570368 O\n0.429631 0.820369 0.820368 O\n0.179631 0.570369 0.570368 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 -0.000000 O\n0.429632 0.429632 0.820368 O\n0.820368 0.429632 0.429631 O\n",
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{
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"structure_string": "Ag4 Te4 O14\n1.0\n6.426156 0.000000 3.683630\n2.257928 6.150388 3.508089\n0.009276 0.117499 7.430903\nAg Te O\n4 4 14\ndirect\n0.000000 0.000000 0.500000 Ag\n0.500001 0.000000 0.499999 Ag\n0.500000 0.000000 -0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.000000 0.500000 -0.000000 Te\n0.500001 0.500000 0.499999 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 -0.000000 Te\n0.583400 0.189421 0.643781 O\n0.416601 0.810579 0.356218 O\n0.916602 0.856219 0.310578 O\n0.676594 0.187934 0.052327 O\n0.250000 0.407052 0.092948 O\n0.416855 0.447672 0.312066 O\n0.176594 0.552328 0.687933 O\n0.083145 0.187934 0.052328 O\n0.323408 0.812067 0.947671 O\n0.583146 0.552328 0.687933 O\n0.823407 0.447672 0.312066 O\n0.916856 0.812067 0.947671 O\n0.750001 0.592949 0.907050 O\n0.083400 0.143782 0.689421 O\n",
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{
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"structure_string": "Zn3 Ni20 B6\n1.0\n6.447678 0.000000 3.722569\n2.149226 6.078929 3.722569\n0.000000 0.000000 7.445137\nZn Ni B\n3 20 6\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750001 0.750000 0.750000 Zn\n0.250000 0.250000 0.250000 Zn\n0.383212 0.383212 0.850365 Ni\n0.850365 0.383212 0.383212 Ni\n0.383212 0.850365 0.383212 Ni\n0.149635 0.616788 0.616788 Ni\n0.616789 0.616788 0.149635 Ni\n0.383212 0.383212 0.383212 Ni\n0.661882 -0.000000 -0.000000 Ni\n0.616789 0.149635 0.616789 Ni\n0.661882 -0.000000 0.338119 Ni\n0.000000 0.661881 -0.000000 Ni\n0.661882 0.338119 -0.000000 Ni\n-0.000000 -0.000000 0.661882 Ni\n0.338119 -0.000000 0.661882 Ni\n0.000000 0.338119 0.661881 Ni\n0.338119 0.661881 -0.000000 Ni\n-0.000000 -0.000000 0.338119 Ni\n0.338119 -0.000000 -0.000000 Ni\n0.616789 0.616788 0.616788 Ni\n0.000000 0.661881 0.338119 Ni\n0.000000 0.338119 -0.000000 Ni\n0.724895 0.275106 0.275106 B\n0.724895 0.724895 0.275105 B\n0.275106 0.275106 0.724895 B\n0.724895 0.275106 0.724895 B\n0.275106 0.724895 0.275105 B\n0.275106 0.724895 0.724895 B\n",
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{
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"structure_string": "Li2 Ge1 Sb2 Te5\n1.0\n4.297822 -0.005719 17.554749\n2.112807 3.742640 17.554749\n-0.009811 -0.005719 18.073195\nLi Ge Sb Te\n2 1 2 5\ndirect\n0.413081 0.413080 0.413081 Li\n0.784852 0.784851 0.784851 Li\n0.008385 0.008385 0.008385 Ge\n0.194191 0.194191 0.194191 Sb\n0.602104 0.602103 0.602103 Sb\n0.301326 0.301326 0.301326 Te\n0.495130 0.495129 0.495130 Te\n0.898660 0.898659 0.898659 Te\n0.701699 0.701698 0.701698 Te\n0.100578 0.100577 0.100578 Te\n",
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"structure_string": "Ca2 Cr4 S8\n1.0\n6.586364 0.000000 -3.457926\n-1.815455 6.331219 -3.457926\n-0.299624 -0.397615 7.430839\nCa Cr S\n2 4 8\ndirect\n0.375001 0.625000 0.750000 Ca\n0.625000 0.375000 0.249999 Ca\n0.000000 -0.000000 0.500000 Cr\n0.000000 0.500000 -0.000000 Cr\n0.500000 -0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.769276 0.806995 0.538552 S\n0.768443 0.230723 0.961446 S\n0.193006 0.230723 0.961447 S\n0.230724 0.193005 0.461447 S\n0.230725 0.768442 0.461447 S\n0.231558 0.769276 0.038553 S\n0.769276 0.231557 0.538552 S\n0.806995 0.769276 0.038552 S\n",
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"created_at": "2022-09-04T14:37:56.514335Z",
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"structure_string": "Ca2 Cr4 S8\n1.0\n6.446981 0.000000 3.722167\n2.148993 6.078272 3.722167\n-0.000000 -0.000000 7.444332\nCa Cr S\n2 4 8\ndirect\n0.875000 0.874999 0.875001 Ca\n0.125000 0.125000 0.125000 Ca\n0.500001 0.500000 0.500000 Cr\n0.500001 0.500000 0.000001 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500001 0.000000 0.500000 Cr\n0.731003 0.731002 0.731005 S\n0.268997 0.268997 0.693010 S\n0.268998 0.693007 0.268998 S\n0.693009 0.268997 0.268998 S\n0.731002 0.306991 0.731003 S\n0.306991 0.731002 0.731003 S\n0.268997 0.268997 0.268998 S\n0.731003 0.731002 0.306991 S\n",
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"structure_string": "Nd4 Mo4 O14\n1.0\n7.444308 -0.000000 -0.000000\n3.722154 6.446960 -0.000000\n3.722154 2.148987 6.078252\nNd Mo O\n4 4 14\ndirect\n-0.000001 0.500000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.500000 0.000000 0.500000 Nd\n0.499999 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Mo\n-0.000000 0.500000 0.000000 Mo\n-0.000000 0.000000 0.500000 Mo\n0.500000 0.000000 0.000000 Mo\n0.375000 0.375000 0.375000 O\n0.081300 0.668699 0.668699 O\n0.331300 0.331302 0.918698 O\n0.331301 0.918699 0.331301 O\n0.331300 0.918699 0.918698 O\n0.624999 0.625000 0.625000 O\n0.668698 0.668699 0.081301 O\n0.668699 0.081301 0.081301 O\n0.918698 0.918699 0.331301 O\n0.081301 0.081302 0.668699 O\n0.918698 0.331302 0.918698 O\n0.668698 0.081302 0.668699 O\n0.918699 0.331301 0.331301 O\n0.081301 0.668699 0.081301 O\n",
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],
"chemical_system": "Mo-Nd-O",
"density": 6.743830720449794,
"density_atomic": 0.07541620424210957,
"volume": 291.71449585785473,
"volume_molar": 7.985207980856536,
"formula_full": "Nd4 Mo4 O14",
"formula_reduced": "Nd2Mo2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 3.280737209090909,
"spacegroup": 227
}
]
}