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{
"id": "jvasp-12681",
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{
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"structure_string": "Pr2 Ti2 S2 O5\n1.0\n3.829217 0.000000 -0.634570\n-0.105159 3.827738 -0.634564\n0.027592 0.028379 12.037211\nPr Ti S O\n2 2 2 5\ndirect\n0.665715 0.665716 0.331431 Pr\n0.334285 0.334285 0.668570 Pr\n0.077188 0.077188 0.154377 Ti\n0.922812 0.922813 0.845624 Ti\n0.796362 0.796363 0.592725 S\n0.203638 0.203638 0.407275 S\n0.595982 0.095982 0.191963 O\n0.404018 0.904019 0.808038 O\n-0.000000 -0.000000 0.000000 O\n0.904018 0.404019 0.808037 O\n0.095981 0.595982 0.191963 O\n",
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"Cu",
"S",
"O"
],
"chemical_system": "Cu-O-S-Sc-Sr",
"density": 4.767968486418981,
"density_atomic": 0.0644219863145532,
"volume": 217.3171117643316,
"volume_molar": 9.34795883286755,
"formula_full": "Sr3 Sc2 Cu2 S2 O5",
"formula_reduced": "Sr3Sc2Cu2S2O5",
"formula_anonymous": "A2B2C2D3E5",
"energy_above_hull": 1.446281987857143,
"spacegroup": 139
}
]
}