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"structure_string": "B2 H22 C8 Br2 N2 F8\n1.0\n5.634249 0.000000 -1.476690\n0.000000 7.609273 0.000000\n-0.041421 0.000000 9.329095\nB H C Br N F\n2 22 8 2 2 8\ndirect\n0.053402 0.750000 0.759320 B\n0.946598 0.250000 0.240680 B\n0.762249 0.415157 0.757792 H\n0.288888 0.596156 0.060371 H\n0.249655 0.369210 0.586170 H\n0.750345 0.630790 0.413831 H\n0.174411 0.368342 0.823641 H\n0.711112 0.096156 0.939630 H\n0.825589 0.868341 0.176360 H\n0.825589 0.631658 0.176360 H\n0.514180 0.527780 0.794146 H\n0.711112 0.403844 0.939630 H\n0.514180 0.972219 0.794146 H\n0.237751 0.915156 0.242208 H\n0.237751 0.584843 0.242208 H\n0.249655 0.130790 0.586170 H\n0.485820 0.472219 0.205855 H\n0.288888 0.903844 0.060371 H\n0.635878 0.750000 0.024314 H\n0.762249 0.084843 0.757792 H\n0.174411 0.131658 0.823641 H\n0.485820 0.027780 0.205855 H\n0.364122 0.250000 0.975686 H\n0.750345 0.869210 0.413831 H\n0.643426 0.750000 0.387025 C\n0.628222 0.412174 0.820608 C\n0.371778 0.912174 0.179393 C\n0.718607 0.750000 0.143350 C\n0.356575 0.250000 0.612975 C\n0.281394 0.250000 0.856651 C\n0.371778 0.587825 0.179393 C\n0.628222 0.087826 0.820608 C\n0.583912 0.250000 0.491361 Br\n0.416088 0.750000 0.508640 Br\n0.522504 0.750000 0.222910 N\n0.477496 0.250000 0.777090 N\n0.989539 0.097721 0.331042 F\n0.910583 0.750000 0.860731 F\n0.010461 0.597721 0.668959 F\n0.297444 0.750000 0.841447 F\n0.702556 0.250000 0.158554 F\n0.089418 0.250000 0.139270 F\n0.989539 0.402278 0.331042 F\n0.010461 0.902278 0.668959 F\n",
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"structure_string": "C4 I4 F12\n1.0\n4.558775 0.087384 0.000000\n-1.046108 4.437986 0.000000\n-0.000000 -0.000000 19.652656\nC I F\n4 4 12\ndirect\n0.862449 0.862451 0.404302 C\n0.137549 0.137549 0.595698 C\n0.362450 0.362451 0.095698 C\n0.637549 0.637549 0.904302 C\n0.142220 0.142220 0.185984 I\n0.357781 0.357781 0.685984 I\n0.642218 0.642219 0.314016 I\n0.857780 0.857781 0.814016 I\n0.474331 0.166366 0.057517 F\n0.166366 0.474332 0.057517 F\n0.590645 0.590646 0.113220 F\n0.909352 0.909354 0.613220 F\n0.974331 0.666366 0.442483 F\n0.525667 0.833634 0.942483 F\n0.090646 0.090646 0.386780 F\n0.409353 0.409354 0.886780 F\n0.025668 0.333634 0.557517 F\n0.333633 0.025668 0.557517 F\n0.833633 0.525668 0.942483 F\n0.666365 0.974332 0.442483 F\n",
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"structure_string": "Sn2 H24 C12 F4\n1.0\n4.639074 -0.126526 0.019742\n0.765175 6.263458 1.044732\n-0.352551 0.086430 13.710184\nSn H C F\n2 24 12 4\ndirect\n0.260777 0.258116 0.470932 Sn\n0.778902 0.332947 0.976214 Sn\n0.627616 0.372666 0.160161 H\n0.534086 0.613586 0.075866 H\n0.068814 0.680105 0.072760 H\n0.142198 0.459487 0.169428 H\n0.957860 0.169595 0.690500 H\n0.424116 0.333896 0.643024 H\n0.584319 0.079504 0.627605 H\n0.315999 0.749158 0.678535 H\n-0.004561 0.853337 0.609698 H\n0.044310 0.737608 0.837398 H\n0.723750 0.841757 0.768554 H\n0.249362 0.063352 0.773315 H\n0.820502 0.641991 0.279634 H\n0.711709 0.848656 0.178696 H\n0.970969 0.911067 0.374278 H\n0.897659 0.131720 0.277625 H\n0.505715 0.977602 0.371228 H\n0.081921 0.421312 0.756632 H\n0.412183 0.218588 0.286980 H\n0.790429 0.527508 0.673805 H\n0.615732 0.256991 0.804139 H\n0.455422 0.511402 0.819487 H\n0.328195 0.742573 0.268357 H\n0.219411 0.949248 0.167422 H\n0.109663 0.848051 0.681860 C\n0.974814 0.586184 0.136621 C\n0.377865 0.178218 0.626181 C\n0.165878 0.071630 0.696331 C\n0.710514 0.489418 0.102338 C\n0.930093 0.742869 0.765237 C\n0.873897 0.519272 0.750788 C\n0.065027 0.005015 0.310438 C\n0.145727 0.856625 0.236103 C\n0.661908 0.412712 0.820948 C\n0.329273 0.101770 0.344771 C\n0.894176 0.734602 0.210948 C\n0.229720 0.324510 0.974751 F\n0.253515 0.571880 0.444656 F\n0.809973 0.266598 0.472445 F\n0.786138 0.019187 0.002429 F\n",
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{
"id": "jvasp-72476",
"created_at": "2022-09-04T14:36:01.689188Z",
"updated_at": "2022-09-04T14:36:01.689215Z",
"structure_string": "In4 Ag4 S8\n1.0\n7.079751 0.000000 0.000000\n0.000000 8.299554 0.000000\n0.000000 0.000000 6.790822\nIn Ag S\n4 4 8\ndirect\n0.077303 0.625748 0.994563 In\n0.922697 0.374251 0.494563 In\n0.422697 0.125749 0.494563 In\n0.577303 0.874251 0.994563 In\n0.089582 0.124807 0.001046 Ag\n0.910418 0.875193 0.501046 Ag\n0.410418 0.624806 0.501046 Ag\n0.589581 0.375193 0.001046 Ag\n0.087848 0.126097 0.376033 S\n0.912152 0.873903 0.876033 S\n0.412152 0.626097 0.876033 S\n0.587848 0.373903 0.376033 S\n0.073566 0.623589 0.363657 S\n0.926434 0.376411 0.863657 S\n0.426434 0.123589 0.863657 S\n0.573566 0.876411 0.363657 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"In",
"Ag",
"S"
],
"chemical_system": "Ag-In-S",
"density": 4.774387681803192,
"density_atomic": 0.040098201806683165,
"volume": 399.0203869275076,
"volume_molar": 15.01848085116947,
"formula_full": "In4 Ag4 S8",
"formula_reduced": "InAgS2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.6431793075000001,
"spacegroup": 33
}
]
}