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{
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{
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{
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"structure_string": "P4 Cl20\n1.0\n8.981944 -0.000000 -0.000000\n0.000000 8.981944 -0.000000\n0.000000 0.000000 7.635596\nP Cl\n4 20\ndirect\n0.500000 0.500000 0.000000 P\n0.000000 0.000000 0.000000 P\n0.500000 0.000000 0.613835 P\n-0.000000 0.500000 0.386166 P\n0.921030 0.728224 0.391403 Cl\n0.771776 0.421030 0.391403 Cl\n0.271776 0.921030 0.608598 Cl\n0.421030 0.228224 0.608598 Cl\n0.578969 0.771776 0.608598 Cl\n0.728224 0.078970 0.608598 Cl\n-0.000000 0.500000 0.678290 Cl\n0.500000 0.000000 0.321710 Cl\n-0.000000 0.500000 0.103721 Cl\n0.328421 0.551037 0.852432 Cl\n0.078970 0.271776 0.391403 Cl\n0.051037 0.171578 0.852432 Cl\n0.948963 0.828421 0.852432 Cl\n0.671578 0.448963 0.852432 Cl\n0.171578 0.948963 0.147569 Cl\n0.448963 0.328421 0.147569 Cl\n0.551037 0.671578 0.147569 Cl\n0.828421 0.051037 0.147569 Cl\n0.500000 0.000000 0.896280 Cl\n0.228224 0.578969 0.391403 Cl\n",
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"structure_string": "P4 Cl12\n1.0\n6.076355 0.000000 0.000000\n0.000000 7.786267 0.000000\n0.000000 0.000000 9.379632\nP Cl\n4 12\ndirect\n0.924045 0.988268 0.750000 P\n0.424046 0.511733 0.250000 P\n0.575953 0.488268 0.750000 P\n0.075954 0.011733 0.250000 P\n0.732334 0.904396 0.919886 Cl\n0.232334 0.595605 0.080114 Cl\n0.767665 0.404396 0.580113 Cl\n0.267666 0.095605 0.419886 Cl\n0.833826 0.200532 0.250000 Cl\n0.333826 0.299468 0.750000 Cl\n0.666173 0.700533 0.250000 Cl\n0.166174 0.799468 0.750000 Cl\n0.732334 0.904396 0.580113 Cl\n0.232334 0.595605 0.419886 Cl\n0.767665 0.404396 0.919886 Cl\n0.267666 0.095605 0.080114 Cl\n",
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{
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"created_at": "2022-09-04T14:35:58.386561Z",
"updated_at": "2022-09-04T14:35:58.386591Z",
"structure_string": "P4 C8 S8 N12\n1.0\n7.890883 -0.031217 -1.958312\n-1.141386 7.563352 -1.252845\n-0.131774 -0.008266 9.441139\nP C S N\n4 8 8 12\ndirect\n0.073566 0.257955 0.418186 P\n0.065641 0.464720 0.715268 P\n0.934359 0.535279 0.284731 P\n0.926433 0.742044 0.581814 P\n0.798646 -0.000669 0.269525 C\n0.201354 0.000668 0.730475 C\n0.578365 0.434527 0.185506 C\n0.069367 0.745303 0.122171 C\n0.417055 0.222675 0.470317 C\n0.930633 0.254696 0.877829 C\n0.421634 0.565471 0.814494 C\n0.582945 0.777324 0.529682 C\n0.620984 0.583889 0.844580 S\n0.615982 0.899273 0.178120 S\n0.379016 0.416109 0.155420 S\n0.384018 0.100726 0.821880 S\n0.617971 0.253239 0.518721 S\n0.382028 0.746760 0.481278 S\n0.179264 0.891799 0.075662 S\n0.820736 0.108199 0.924337 S\n0.732185 0.440147 0.205858 N\n0.052863 0.386976 0.303458 N\n0.951520 0.685117 0.422715 N\n0.261567 0.189992 0.431263 N\n0.978353 0.628274 0.150143 N\n0.048479 0.314882 0.577285 N\n0.943012 0.068048 0.340893 N\n0.056987 0.931950 0.659106 N\n0.738432 0.810006 0.568737 N\n0.947136 0.613023 0.696541 N\n0.267814 0.559852 0.794142 N\n0.021647 0.371725 0.849856 N\n",
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{
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"structure_string": "P4 Br28\n1.0\n7.593622 -0.000000 0.000000\n0.000000 9.583913 0.000000\n0.000000 0.000000 14.250104\nP Br\n4 28\ndirect\n0.750000 0.382751 0.654860 P\n0.750000 0.882751 0.845139 P\n0.250000 0.117249 0.154860 P\n0.250000 0.617249 0.345140 P\n0.520026 0.757852 0.885996 Br\n0.750000 0.439477 0.026587 Br\n0.520026 0.257852 0.614004 Br\n0.250000 0.576216 0.699664 Br\n0.750000 0.579854 0.577610 Br\n0.750000 0.923783 0.199664 Br\n0.250000 0.305505 0.874927 Br\n0.250000 0.060523 0.526587 Br\n0.479974 0.242148 0.114004 Br\n0.750000 0.939477 0.473413 Br\n0.250000 0.920145 0.077610 Br\n0.750000 0.194494 0.374927 Br\n0.750000 0.694494 0.125073 Br\n0.750000 0.925089 0.693645 Br\n0.250000 0.574910 0.193646 Br\n0.250000 0.420145 0.422390 Br\n0.020026 0.742148 0.385996 Br\n0.750000 0.079855 0.922390 Br\n0.250000 0.560522 0.973413 Br\n0.250000 0.074910 0.306354 Br\n0.020026 0.242148 0.114004 Br\n0.250000 0.076217 0.800336 Br\n0.979974 0.257852 0.614004 Br\n0.750000 0.425090 0.806354 Br\n0.750000 0.423783 0.300336 Br\n0.250000 0.805505 0.625073 Br\n0.979974 0.757852 0.885996 Br\n0.479974 0.742148 0.385996 Br\n",
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{
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"created_at": "2022-09-04T14:36:20.617661Z",
"updated_at": "2022-09-04T14:36:20.617688Z",
"structure_string": "P4 Au4 Cl32\n1.0\n10.345849 -0.181486 -4.992841\n-6.734117 9.282698 -0.693665\n-0.121147 0.181486 11.486965\nP Au Cl\n4 4 32\ndirect\n-0.000000 0.250151 0.250151 P\n0.500000 0.749849 0.249849 P\n-0.000000 0.749849 0.749849 P\n0.500000 0.250151 0.750151 P\n0.085559 0.835559 0.250000 Au\n0.914441 0.164441 0.750000 Au\n0.424315 0.674315 0.750000 Au\n0.575685 0.325685 0.250000 Au\n0.309200 0.585939 0.078056 Cl\n0.690800 0.414061 0.921944 Cl\n0.992117 0.768856 0.578056 Cl\n0.710143 0.960143 0.750000 Cl\n0.289857 0.039857 0.250000 Cl\n0.119975 0.369975 0.750000 Cl\n0.880025 0.630025 0.250000 Cl\n0.914193 0.309410 0.895217 Cl\n0.914193 0.018977 0.604783 Cl\n0.085806 0.690590 0.104783 Cl\n0.085806 0.981024 0.395217 Cl\n0.618030 0.676389 0.941642 Cl\n0.234747 0.676389 0.558359 Cl\n0.765253 0.323611 0.441641 Cl\n0.381970 0.323612 0.058358 Cl\n0.424506 0.819907 0.895401 Cl\n0.424506 0.529105 0.604599 Cl\n0.575494 0.180093 0.104599 Cl\n0.575494 0.470895 0.395401 Cl\n0.007883 0.585940 0.776739 Cl\n0.192763 0.288283 0.260897 Cl\n0.807237 0.068134 0.095519 Cl\n0.472614 0.711718 0.404481 Cl\n0.472614 0.068134 0.760897 Cl\n0.807237 0.711718 0.739103 Cl\n0.192763 0.931867 0.904481 Cl\n0.527385 0.288283 0.595519 Cl\n0.690800 0.768856 0.276739 Cl\n0.992117 0.414061 0.223261 Cl\n0.007883 0.231144 0.421944 Cl\n0.309200 0.231144 0.723261 Cl\n0.527385 0.931866 0.239103 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"P",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-P",
"density": 3.114719358112111,
"density_atomic": 0.036666509512622944,
"volume": 1090.9137665866301,
"volume_molar": 16.424090648516177,
"formula_full": "P4 Au4 Cl32",
"formula_reduced": "PAuCl8",
"formula_anonymous": "ABC8",
"energy_above_hull": 0.454159561,
"spacegroup": 74
}
]
}