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"structure_string": "Ba6 Cr2 N6\n1.0\n4.124857 -7.144461 0.000000\n4.124857 7.144461 0.000000\n0.000000 -0.000000 5.533085\nBa Cr N\n6 2 6\ndirect\n0.638904 0.913990 0.250000 Ba\n0.913990 0.275088 0.749999 Ba\n0.724913 0.638903 0.749999 Ba\n0.275088 0.361097 0.250000 Ba\n0.086011 0.724912 0.250000 Ba\n0.361097 0.086010 0.749999 Ba\n0.666667 0.333333 0.250000 Cr\n0.333333 0.666667 0.749999 Cr\n0.550072 0.868243 0.749999 N\n0.868242 0.318172 0.250000 N\n0.681829 0.550071 0.250000 N\n0.318171 0.449929 0.749999 N\n0.131758 0.681829 0.749999 N\n0.449929 0.131758 0.250000 N\n",
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"structure_string": "Pr4 Cu4 S8\n1.0\n0.000000 6.532276 0.008872\n7.267592 0.000000 0.000000\n0.000000 -0.922092 -6.871804\nPr Cu S\n4 4 8\ndirect\n0.809968 0.949519 0.199640 Pr\n0.190033 0.449519 0.300360 Pr\n0.190033 0.050481 0.800360 Pr\n0.809968 0.550481 0.699639 Pr\n0.427689 0.664097 0.951910 Cu\n0.572311 0.335903 0.048090 Cu\n0.572312 0.164097 0.548089 Cu\n0.427689 0.835903 0.451910 Cu\n0.086509 0.725665 0.999922 S\n0.913492 0.225666 0.500077 S\n0.913492 0.274334 0.000077 S\n0.086509 0.774334 0.499923 S\n0.407845 0.113648 0.221081 S\n0.407845 0.386352 0.721081 S\n0.592156 0.886352 0.778919 S\n0.592156 0.613648 0.278919 S\n",
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{
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"structure_string": "Rb3 Ca3 C3 O9 F3\n1.0\n9.206186 0.000000 0.000000\n-4.603093 7.972855 0.000000\n0.000000 0.000000 4.443823\nRb Ca C O F\n3 3 3 9 3\ndirect\n-0.000003 0.718495 0.000000 Rb\n0.281500 0.281505 0.000000 Rb\n0.718490 0.000000 0.000000 Rb\n0.612641 0.612646 0.500000 Ca\n0.387350 0.000000 0.500000 Ca\n-0.000006 0.387352 0.500000 Ca\n0.333328 0.666665 0.500000 C\n-0.000005 0.000000 0.500000 C\n0.666665 0.333334 0.500000 C\n0.795042 0.484522 0.500000 O\n0.515476 0.310527 0.500000 O\n0.689467 0.204952 0.500000 O\n0.310518 0.515476 0.500000 O\n0.140475 0.000000 0.500000 O\n0.484515 0.795047 0.500000 O\n-0.000001 0.140481 0.500000 O\n0.859518 0.859518 0.500000 O\n0.204949 0.689473 0.500000 O\n0.385212 0.000000 0.000000 F\n0.614777 0.614787 0.000000 F\n0.999990 0.385212 0.000000 F\n",
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"structure_string": "Mg10 Tl4\n1.0\n5.777345 -0.000226 -2.228512\n-1.212274 6.560206 -3.138153\n0.007768 -0.017831 8.613445\nMg Tl\n10 4\ndirect\n0.413826 0.075542 0.827894 Mg\n0.482628 0.732567 0.465024 Mg\n0.249982 0.500027 0.000021 Mg\n0.086073 0.247700 0.172090 Mg\n0.586175 0.924458 0.172106 Mg\n0.517372 0.267433 0.534976 Mg\n0.017396 0.267555 0.534919 Mg\n0.982604 0.732445 0.465082 Mg\n0.913927 0.752300 0.827910 Mg\n0.750018 0.499973 -0.000020 Mg\n0.622335 0.354148 0.244715 Tl\n0.877595 0.109378 0.755210 Tl\n0.122405 0.890622 0.244790 Tl\n0.377665 0.645853 0.755285 Tl\n",
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"structure_string": "Ba4 La2 Mn4 O14\n1.0\n5.592398 -0.000003 0.000030\n0.000021 10.434851 -2.795924\n-0.000030 0.000038 5.592329\nBa La Mn O\n4 2 4 14\ndirect\n-0.000000 0.363089 0.681525 Ba\n0.500000 0.363082 0.181523 Ba\n0.500000 0.636911 0.818476 Ba\n-0.000000 0.636918 0.318478 Ba\n-0.000000 0.000004 0.499993 La\n0.500000 -0.000004 0.000007 La\n-0.000000 0.814097 0.907067 Mn\n0.500000 0.185903 0.592934 Mn\n0.500000 0.814104 0.407073 Mn\n-0.000000 0.185896 0.092928 Mn\n0.250000 0.172628 0.336312 O\n0.749997 0.172622 0.836298 O\n0.249996 0.827379 0.663703 O\n0.750000 0.827372 0.163689 O\n0.250000 0.827372 0.163689 O\n0.750004 0.827378 0.663703 O\n0.999999 -0.000003 0.000019 O\n0.500000 0.370649 0.685296 O\n0.500000 0.629360 0.314717 O\n0.000000 0.629351 0.814705 O\n0.749999 0.172629 0.336311 O\n0.500001 0.000004 0.499982 O\n-0.000000 0.370640 0.185284 O\n0.250004 0.172622 0.836299 O\n",
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"La",
"Mn",
"O"
],
"chemical_system": "Ba-La-Mn-O",
"density": 6.466509348019967,
"density_atomic": 0.07354165749658248,
"volume": 326.345649757966,
"volume_molar": 8.188747663567213,
"formula_full": "Ba4 La2 Mn4 O14",
"formula_reduced": "Ba2LaMn2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.489962160229885,
"spacegroup": 139
}
]
}