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{
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"structure_string": "Ga5 Cu1 Se8\n1.0\n5.507931 -0.000000 0.000000\n0.000000 5.507931 0.000000\n-0.000000 -0.000000 11.217505\nGa Cu Se\n5 1 8\ndirect\n-0.000000 0.500000 0.255433 Ga\n0.500000 0.000000 0.744567 Ga\n-0.000000 0.500000 0.744567 Ga\n0.500000 0.000000 0.255433 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Cu\n0.269756 0.269756 0.114750 Se\n0.730244 0.730244 0.114750 Se\n0.269756 0.730244 0.885250 Se\n0.730244 0.269756 0.885250 Se\n0.235657 0.235657 0.615975 Se\n0.764343 0.764343 0.615975 Se\n0.235657 0.764343 0.384025 Se\n0.764343 0.235657 0.384025 Se\n",
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"structure_string": "Li12 Cu4 S8\n1.0\n5.301556 -0.000000 0.000000\n-0.000000 5.302025 0.000000\n0.000000 0.000000 12.103344\nLi Cu S\n12 4 8\ndirect\n0.000000 0.750001 0.749901 Li\n0.250106 0.999488 0.427019 Li\n0.249894 0.999488 0.927019 Li\n0.249894 0.499487 0.072981 Li\n0.500000 0.750001 0.249902 Li\n0.500000 0.250000 0.750098 Li\n0.250106 0.499487 0.572980 Li\n0.750106 0.000513 0.072981 Li\n0.749895 0.000513 0.572980 Li\n0.749895 0.500513 0.427019 Li\n0.000000 0.250000 0.250098 Li\n0.750106 0.500513 0.927019 Li\n0.500000 0.250000 0.250049 Cu\n0.500000 0.750001 0.749950 Cu\n0.000000 0.750001 0.249950 Cu\n0.000000 0.250000 0.750049 Cu\n0.250030 0.500079 0.373135 S\n0.749970 0.999922 0.373135 S\n0.749970 0.499922 0.626865 S\n0.750031 0.999922 0.873135 S\n0.750031 0.499922 0.126865 S\n0.249970 0.000079 0.126865 S\n0.249970 0.500079 0.873135 S\n0.250030 0.000079 0.626865 S\n",
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"structure_string": "Na12 B4 O12\n1.0\n0.000000 5.692641 -0.003559\n7.458093 0.000000 0.000000\n0.000000 -5.320242 -8.009287\nNa B O\n12 4 12\ndirect\n0.400275 0.220150 0.776340 Na\n0.599726 0.720150 0.723660 Na\n0.599726 0.779850 0.223660 Na\n0.400274 0.279850 0.276340 Na\n0.791868 0.473952 0.045167 Na\n0.208132 0.973952 0.454834 Na\n0.208132 0.526047 0.954834 Na\n0.791868 0.026048 0.545167 Na\n0.954175 0.849463 0.070323 Na\n0.045825 0.349463 0.429677 Na\n0.045825 0.150537 0.929678 Na\n0.954176 0.650537 0.570323 Na\n0.720152 0.339938 0.653672 B\n0.279849 0.839938 0.846329 B\n0.279849 0.660061 0.346328 B\n0.720151 0.160061 0.153672 B\n0.941023 0.146758 0.130026 O\n0.058977 0.646757 0.369974 O\n0.058977 0.853242 0.869974 O\n0.941024 0.353242 0.630026 O\n0.485267 0.266406 0.047021 O\n0.514734 0.766406 0.452979 O\n0.514734 0.733594 0.952979 O\n0.485267 0.233594 0.547022 O\n0.747364 0.082713 0.293941 O\n0.252636 0.582713 0.206059 O\n0.252636 0.917287 0.706059 O\n0.747365 0.417287 0.793942 O\n",
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"created_at": "2022-09-04T14:36:48.720818Z",
"updated_at": "2022-09-04T14:36:48.720839Z",
"structure_string": "B4 H16 O8 F12\n1.0\n5.450083 0.000000 0.046970\n0.000000 7.260109 0.000000\n0.116340 0.000000 8.595550\nB H O F\n4 16 8 12\ndirect\n0.263625 0.305807 0.918625 B\n0.736375 0.805807 0.581375 B\n0.736375 0.694193 0.081375 B\n0.263625 0.194193 0.418625 B\n0.168277 0.936673 0.840873 H\n0.168277 0.563327 0.340873 H\n0.831722 0.063327 0.159127 H\n0.910783 0.225683 0.657817 H\n0.089217 0.725683 0.842183 H\n0.089217 0.774318 0.342183 H\n0.910783 0.274317 0.157817 H\n0.831722 0.436673 0.659127 H\n0.374845 0.739290 0.181773 H\n0.374845 0.760710 0.681773 H\n0.625154 0.260710 0.818227 H\n0.615562 0.282483 0.515193 H\n0.384437 0.782483 0.984807 H\n0.384437 0.717517 0.484807 H\n0.615562 0.217517 0.015193 H\n0.625154 0.239290 0.318228 H\n0.767502 0.308721 0.664468 O\n0.232498 0.808721 0.835532 O\n0.767502 0.191279 0.164468 O\n0.232498 0.691280 0.335532 O\n0.481991 0.772505 0.085691 O\n0.481991 0.727495 0.585691 O\n0.518008 0.227495 0.914309 O\n0.518008 0.272505 0.414309 O\n0.906348 0.841186 0.102809 F\n0.244663 0.431831 0.797070 F\n0.755337 0.931831 0.702930 F\n0.755337 0.568169 0.202930 F\n0.244663 0.068169 0.297070 F\n0.216433 0.385997 0.065163 F\n0.783567 0.885997 0.434837 F\n0.783567 0.614003 0.934837 F\n0.216433 0.114003 0.565163 F\n0.093651 0.158814 0.897191 F\n0.906348 0.658815 0.602809 F\n0.093651 0.341186 0.397191 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
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],
"chemical_system": "B-F-H-O",
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"density_atomic": 0.1176225864656628,
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"volume_molar": 5.119884659021696,
"formula_full": "B4 H16 O8 F12",
"formula_reduced": "BH4O2F3",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 2.110804043083334,
"spacegroup": 14
}
]
}