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"structure_string": "Ca4 Te4 O16\n1.0\n5.064668 -0.000000 0.000000\n0.000000 5.234770 0.000000\n0.000000 0.000000 12.785739\nCa Te O\n4 4 16\ndirect\n0.750000 0.000000 0.669078 Ca\n0.250000 0.500000 0.830922 Ca\n0.250000 0.000000 0.330922 Ca\n0.750000 0.500000 0.169078 Ca\n0.750000 0.500000 0.426866 Te\n0.250000 0.000000 0.073134 Te\n0.250000 0.500000 0.573134 Te\n0.750000 0.000000 0.926866 Te\n0.928313 0.794153 0.044065 O\n0.428313 0.705847 0.455935 O\n0.928313 0.705847 0.544065 O\n0.428313 0.794153 0.955935 O\n0.071687 0.205847 0.955935 O\n0.571687 0.294153 0.544065 O\n0.614885 0.278173 0.325352 O\n0.385116 0.721827 0.674649 O\n0.385116 0.778173 0.174649 O\n0.885116 0.721827 0.325352 O\n0.571687 0.205847 0.044065 O\n0.885116 0.778173 0.825352 O\n0.614885 0.221827 0.825352 O\n0.114885 0.278173 0.674649 O\n0.114885 0.221827 0.174649 O\n0.071687 0.294153 0.455935 O\n",
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{
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"structure_string": "Ba4 Te4 O16\n1.0\n5.123634 -0.000000 0.000000\n-0.000000 5.997795 0.000000\n0.000000 0.000000 13.766902\nBa Te O\n4 4 16\ndirect\n0.250000 0.000000 0.162764 Ba\n0.749999 0.000000 0.837236 Ba\n0.250000 0.500000 0.662764 Ba\n0.749999 0.500000 0.337236 Ba\n0.250000 0.000000 0.431967 Te\n0.749999 0.000000 0.568033 Te\n0.749999 0.500000 0.068033 Te\n0.250000 0.500000 0.931967 Te\n0.072851 0.823043 0.540236 O\n0.572851 0.823043 0.459764 O\n0.572851 0.676956 0.959764 O\n0.072851 0.676956 0.040236 O\n0.147793 0.710118 0.838221 O\n0.647792 0.710118 0.161778 O\n0.352207 0.289881 0.838221 O\n0.427148 0.176956 0.540236 O\n0.927148 0.323043 0.959764 O\n0.427148 0.323043 0.040236 O\n0.147793 0.789881 0.338222 O\n0.927148 0.176956 0.459764 O\n0.852207 0.210119 0.661778 O\n0.352207 0.210119 0.338222 O\n0.852207 0.289881 0.161778 O\n0.647792 0.789881 0.661778 O\n",
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"created_at": "2022-09-04T14:38:46.185630Z",
"updated_at": "2022-09-04T14:38:46.185660Z",
"structure_string": "Zr4 Cr4 O16\n1.0\n4.713025 -0.026130 0.001816\n0.063671 11.643426 -0.053256\n-0.001766 0.022665 4.893096\nZr Cr O\n4 4 16\ndirect\n-0.000019 0.170345 0.249990 Zr\n0.999979 0.829656 0.749968 Zr\n0.500027 0.670346 0.249995 Zr\n0.499979 0.329655 0.750028 Zr\n0.000027 0.565799 0.750029 Cr\n0.499991 0.065797 0.749964 Cr\n0.000008 0.434203 0.250036 Cr\n0.499982 0.934202 0.249977 Cr\n0.775002 0.552278 0.069524 O\n0.775008 0.447714 0.569528 O\n0.225023 0.552284 0.430530 O\n0.225031 0.447724 0.930534 O\n0.274982 0.947711 0.930478 O\n0.274969 0.052273 0.430482 O\n0.776907 0.315869 0.091359 O\n0.276910 0.815861 0.408636 O\n0.723107 0.815878 0.091340 O\n0.723082 0.184138 0.591345 O\n0.724989 0.052290 0.069474 O\n0.276886 0.184124 0.908645 O\n0.223101 0.684137 0.908657 O\n0.223100 0.315869 0.408660 O\n0.776908 0.684126 0.591357 O\n0.725001 0.947726 0.569469 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Zr",
"Cr",
"O"
],
"chemical_system": "Cr-O-Zr",
"density": 5.12565347898542,
"density_atomic": 0.08937674749242275,
"volume": 268.5262182094363,
"volume_molar": 6.737927849198753,
"formula_full": "Zr4 Cr4 O16",
"formula_reduced": "ZrCrO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.993439316666667,
"spacegroup": 60
}
]
}