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{
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{
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{
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"updated_at": "2022-09-04T14:37:15.555861Z",
"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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{
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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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"created_at": "2022-09-04T14:37:14.924291Z",
"updated_at": "2022-09-04T14:37:14.924314Z",
"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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"structure_string": "P4 Br12\n1.0\n6.470598 0.000000 0.000000\n0.000000 7.815455 0.000000\n0.000000 0.000000 10.070020\nP Br\n4 12\ndirect\n0.528710 0.030612 0.250000 P\n0.028710 0.469388 0.750000 P\n0.971290 0.530612 0.250000 P\n0.471290 0.969387 0.750000 P\n0.644266 0.192476 0.078836 Br\n0.144266 0.307524 0.921164 Br\n0.855734 0.692476 0.421164 Br\n0.355734 0.807523 0.578836 Br\n0.355734 0.807523 0.921164 Br\n0.855734 0.692476 0.078836 Br\n0.144266 0.307524 0.578836 Br\n0.644266 0.192476 0.421164 Br\n0.185426 0.091400 0.250000 Br\n0.685426 0.408599 0.750000 Br\n0.314574 0.591400 0.250000 Br\n0.814574 0.908599 0.750000 Br\n",
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{
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"created_at": "2022-09-04T14:35:49.200090Z",
"updated_at": "2022-09-04T14:35:49.200109Z",
"structure_string": "P4 Au4 Cl32\n1.0\n-5.663533 6.046486 7.976217\n5.663533 -6.046486 7.976217\n5.663533 6.046486 -7.976217\nP Au Cl\n4 4 32\ndirect\n0.749860 0.749860 -0.000000 P\n0.250141 0.250141 -0.000000 P\n0.249859 0.749859 0.500000 P\n0.750141 0.250141 0.500000 P\n0.250000 0.325616 0.575617 Au\n0.750000 0.674383 0.424383 Au\n0.250000 0.835338 0.085338 Au\n0.750001 0.164662 0.914662 Au\n0.223093 0.414148 0.992523 Cl\n0.441957 0.323537 0.765494 Cl\n0.558043 0.676463 0.234506 Cl\n0.941957 0.676463 0.618420 Cl\n0.105163 0.690752 0.085589 Cl\n0.394837 0.980426 0.085589 Cl\n0.894837 0.309247 0.914411 Cl\n0.605164 0.019574 0.914411 Cl\n0.250000 0.629876 0.879876 Cl\n0.750000 0.370124 0.120124 Cl\n0.250000 0.039605 0.289605 Cl\n0.750000 0.960395 0.710395 Cl\n0.058043 0.323537 0.381580 Cl\n0.604983 0.529466 0.424484 Cl\n0.895018 0.819502 0.424484 Cl\n0.395018 0.470534 0.575516 Cl\n0.421626 0.230570 0.007477 Cl\n0.078374 0.585852 0.308944 Cl\n0.723093 0.230570 0.308945 Cl\n0.776907 0.585852 0.007477 Cl\n0.578374 0.769430 0.992523 Cl\n0.921627 0.414148 0.691056 Cl\n0.276907 0.769430 0.691055 Cl\n0.238438 0.931384 0.526653 Cl\n0.095269 0.068615 0.807054 Cl\n0.404731 0.711784 0.473346 Cl\n0.761562 0.068616 0.473347 Cl\n0.738439 0.711784 0.807054 Cl\n0.904731 0.931385 0.192946 Cl\n0.104983 0.180497 0.575516 Cl\n0.261562 0.288215 0.192946 Cl\n0.595270 0.288215 0.526654 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"P",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-P",
"density": 3.110010856960812,
"density_atomic": 0.03661108098683789,
"volume": 1092.565390636252,
"volume_molar": 16.44895642978974,
"formula_full": "P4 Au4 Cl32",
"formula_reduced": "PAuCl8",
"formula_anonymous": "ABC8",
"energy_above_hull": 0.454181561,
"spacegroup": 74
}
]
}