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{
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"structure_string": "Ba8 Si4 O16\n1.0\n5.838222 0.000000 0.000000\n0.000000 7.571656 0.000000\n0.000000 0.000000 10.295931\nBa Si O\n8 4 16\ndirect\n0.750000 0.840319 0.914909 Ba\n0.750000 0.340318 0.585091 Ba\n0.250000 0.659682 0.414909 Ba\n0.750000 0.008531 0.306368 Ba\n0.250000 0.991469 0.693632 Ba\n0.750000 0.508531 0.193632 Ba\n0.250000 0.491469 0.806368 Ba\n0.250000 0.159682 0.085091 Ba\n0.750000 0.771518 0.579929 Si\n0.250000 0.228483 0.420071 Si\n0.750000 0.271517 0.920071 Si\n0.250000 0.728483 0.079929 Si\n0.250000 0.511437 0.084330 O\n0.750000 0.488563 0.915670 O\n0.981517 0.192358 0.849153 O\n0.750000 0.692094 0.429170 O\n0.250000 0.307906 0.570830 O\n0.750000 0.192094 0.070830 O\n0.250000 0.807907 0.929169 O\n0.981517 0.692358 0.650847 O\n0.481517 0.307642 0.349153 O\n0.518483 0.192358 0.849153 O\n0.018483 0.807643 0.150847 O\n0.018483 0.307642 0.349153 O\n0.518483 0.692358 0.650847 O\n0.481517 0.807643 0.150847 O\n0.750000 0.988563 0.584329 O\n0.250000 0.011437 0.415670 O\n",
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{
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"updated_at": "2022-09-04T14:36:14.636202Z",
"structure_string": "Zn4 Se4 O16\n1.0\n4.943205 0.000000 0.000000\n0.000000 6.767342 0.000000\n0.000000 0.000000 9.151264\nZn Se O\n4 4 16\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.527876 0.750000 0.180957 Se\n0.027876 0.250000 0.319043 Se\n0.972123 0.750000 0.680957 Se\n0.472123 0.250000 0.819042 Se\n0.327721 0.458444 0.875017 O\n0.930400 0.750000 0.866036 O\n0.430401 0.250000 0.633963 O\n0.827720 0.541555 0.624983 O\n0.296516 0.750000 0.625396 O\n0.827720 0.958444 0.624983 O\n0.172279 0.458444 0.375017 O\n0.069599 0.250000 0.133963 O\n0.703483 0.250000 0.374603 O\n0.569598 0.750000 0.366037 O\n0.796515 0.250000 0.874603 O\n0.672278 0.541555 0.124983 O\n0.203484 0.750000 0.125396 O\n0.672278 0.958444 0.124983 O\n0.172279 0.041556 0.375017 O\n0.327721 0.041556 0.875017 O\n",
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{
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"created_at": "2022-09-04T14:36:15.505994Z",
"updated_at": "2022-09-04T14:36:15.506024Z",
"structure_string": "P4 Au4 Cl4 F12\n1.0\n4.613576 0.000000 0.000000\n0.000000 5.396682 0.000000\n0.000000 0.000000 18.061462\nP Au Cl F\n4 4 4 12\ndirect\n0.506249 0.750000 0.352409 P\n0.006249 0.250000 0.147591 P\n0.993752 0.750000 0.852409 P\n0.493752 0.250000 0.647591 P\n0.150929 0.250000 0.031411 Au\n0.650930 0.750000 0.468589 Au\n0.849071 0.750000 0.968589 Au\n0.349071 0.250000 0.531411 Au\n0.372821 0.250000 0.917221 Cl\n0.627180 0.750000 0.082779 Cl\n0.127179 0.250000 0.417221 Cl\n0.872822 0.750000 0.582779 Cl\n0.179855 0.750000 0.329482 F\n0.116022 0.471037 0.196104 F\n0.679855 0.250000 0.170518 F\n0.383978 0.028963 0.696104 F\n0.383978 0.471037 0.696104 F\n0.616022 0.528963 0.303896 F\n0.616022 0.971037 0.303896 F\n0.820146 0.250000 0.670518 F\n0.320146 0.750000 0.829482 F\n0.883979 0.528963 0.803896 F\n0.883979 0.971037 0.803896 F\n0.116022 0.028963 0.196104 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"P",
"Au",
"Cl",
"F"
],
"chemical_system": "Au-Cl-F-P",
"density": 4.732260615185369,
"density_atomic": 0.053369585867452024,
"volume": 449.6943270200011,
"volume_molar": 11.283843901199658,
"formula_full": "P4 Au4 Cl4 F12",
"formula_reduced": "PAuClF3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 0.2796029974999999,
"spacegroup": 62
}
]
}