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{
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{
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"structure_string": "Cu4 As8 O16\n1.0\n5.630022 -0.000000 0.000000\n-0.000000 8.667637 0.000000\n0.000000 -0.000000 8.667637\nCu As O\n4 8 16\ndirect\n0.250000 0.500000 0.000000 Cu\n0.750000 0.000000 0.500000 Cu\n0.750000 0.500000 0.000000 Cu\n0.250000 0.000000 0.500000 Cu\n0.500000 0.341108 0.300168 As\n0.000000 0.300168 0.658892 As\n0.000000 0.699833 0.341108 As\n0.000000 0.199832 0.158892 As\n0.500000 0.841108 0.199832 As\n0.500000 0.158892 0.800168 As\n0.000000 0.800168 0.841108 As\n0.500000 0.658892 0.699833 As\n0.250000 0.298678 0.798678 O\n0.750000 0.201322 0.298678 O\n0.500000 0.874244 0.404924 O\n0.750000 0.298678 0.798678 O\n0.250000 0.201322 0.298678 O\n0.250000 0.798678 0.701322 O\n0.750000 0.701322 0.201322 O\n0.000000 0.095076 0.625757 O\n0.500000 0.374244 0.095076 O\n0.500000 0.625757 0.904924 O\n0.000000 0.904924 0.374244 O\n0.000000 0.595076 0.874244 O\n0.000000 0.404924 0.125756 O\n0.500000 0.125756 0.595076 O\n0.250000 0.701322 0.201322 O\n0.750000 0.798678 0.701322 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"As",
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],
"chemical_system": "As-Cu-O",
"density": 4.355954731025834,
"density_atomic": 0.06619825017067703,
"volume": 422.97190526650496,
"volume_molar": 9.09712982514385,
"formula_full": "Cu4 As8 O16",
"formula_reduced": "Cu(AsO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.1030311357142857,
"spacegroup": 135
},
{
"id": "jvasp-58265",
"created_at": "2022-09-04T14:37:18.424041Z",
"updated_at": "2022-09-04T14:37:18.424071Z",
"structure_string": "Ba2 Pr4 Fe2 S10\n1.0\n7.082156 -0.000000 -3.536659\n-1.766122 6.858407 -3.536659\n-0.045534 -0.058745 8.768153\nBa Pr Fe S\n2 4 2 10\ndirect\n0.250000 0.250000 0.500000 Ba\n0.750001 0.750000 0.500000 Ba\n0.338842 0.161158 0.000000 Pr\n0.161158 0.661158 0.000000 Pr\n0.661159 0.838842 0.000000 Pr\n0.838843 0.338842 0.000000 Pr\n0.250001 0.750000 0.500000 Fe\n0.750001 0.250000 0.500000 Fe\n0.500001 0.500000 0.000000 S\n0.488232 0.988231 0.274176 S\n0.988232 0.785945 0.274176 S\n0.285946 0.488231 0.274176 S\n0.011770 0.214055 0.725824 S\n0.714056 0.511769 0.725824 S\n0.511770 0.011769 0.725824 S\n0.214056 0.714055 0.725824 S\n0.785946 0.285945 0.274176 S\n0.000000 0.000000 0.000000 S\n",
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"elements": [
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],
"chemical_system": "Ba-Fe-Pr-S",
"density": 4.98862409626689,
"density_atomic": 0.04255856035708115,
"volume": 422.9466375030952,
"volume_molar": 14.150245472290745,
"formula_full": "Ba2 Pr4 Fe2 S10",
"formula_reduced": "BaPr2FeS5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 1.904141241111112,
"spacegroup": 140
}
]
}