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"structure_string": "Ba4 S4 O16\n1.0\n5.480957 0.000000 0.000000\n0.000000 7.192027 0.000000\n0.000000 0.000000 8.927816\nBa S O\n4 4 16\ndirect\n0.250000 0.842010 0.684338 Ba\n0.750000 0.157990 0.315662 Ba\n0.750000 0.342010 0.815662 Ba\n0.250000 0.657990 0.184338 Ba\n0.250000 0.309894 0.563244 S\n0.750000 0.690106 0.436756 S\n0.750000 0.809894 0.936756 S\n0.250000 0.190106 0.063244 S\n0.750000 0.949472 0.814295 O\n0.250000 0.050528 0.185706 O\n0.250000 0.104229 0.913657 O\n0.750000 0.895771 0.086343 O\n0.750000 0.604229 0.586344 O\n0.250000 0.395771 0.413657 O\n0.029530 0.311221 0.079984 O\n0.970470 0.688779 0.920017 O\n0.970470 0.811221 0.420017 O\n0.470470 0.188779 0.579984 O\n0.750000 0.550528 0.314295 O\n0.470470 0.311221 0.079984 O\n0.029530 0.188779 0.579984 O\n0.529531 0.811221 0.420017 O\n0.529531 0.688779 0.920017 O\n0.250000 0.449472 0.685706 O\n",
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{
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"created_at": "2022-09-04T14:37:16.375238Z",
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"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n3.409213 -0.000101 -0.000063\n-1.704693 2.952625 -0.000307\n-0.000650 -0.004015 34.959528\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333409 0.666801 0.710746 Te\n0.666574 0.333183 0.037549 Te\n0.666755 0.333477 0.144727 Te\n0.333239 0.666529 0.602967 Te\n0.333313 0.666668 0.091066 Mo\n0.333352 0.666724 0.467009 Mo\n0.666665 0.333279 0.287909 Mo\n0.666693 0.333333 0.656931 W\n0.333373 0.666751 0.335016 Se\n0.333204 0.666470 0.240827 Se\n0.666662 0.333321 0.424104 S\n0.666761 0.333466 0.509901 S\n",
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"structure_string": "Sr4 H4 I4 O4\n1.0\n4.245796 -0.000000 0.000000\n-0.000000 7.710893 0.000000\n0.000000 0.000000 10.748293\nSr H I O\n4 4 4 4\ndirect\n0.750001 0.320864 0.419355 Sr\n0.750001 0.820863 0.080645 Sr\n0.250000 0.679136 0.580645 Sr\n0.250000 0.179136 0.919354 Sr\n0.750001 0.221968 0.099325 H\n0.750001 0.721968 0.400675 H\n0.250000 0.778031 0.900675 H\n0.250000 0.278032 0.599325 H\n0.250000 0.473832 0.179513 I\n0.250000 0.973832 0.320487 I\n0.750001 0.526168 0.820486 I\n0.750001 0.026168 0.679513 I\n0.750001 0.134426 0.033507 O\n0.750001 0.634425 0.466493 O\n0.250000 0.865574 0.966493 O\n0.250000 0.365574 0.533507 O\n",
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{
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"structure_string": "H16 Pb2 C12 O8\n1.0\n4.290954 0.110635 0.392233\n1.450933 7.645815 1.749500\n0.029888 0.036346 10.787396\nH Pb C O\n16 2 12 8\ndirect\n0.314605 0.832934 0.317396 H\n0.865447 0.123171 0.699685 H\n0.868259 0.625274 0.698645 H\n0.778384 0.355875 0.659656 H\n0.774833 0.857891 0.659622 H\n0.291814 0.854423 0.549342 H\n0.363543 0.123679 0.592676 H\n0.365331 0.622776 0.593048 H\n0.293083 0.355312 0.549234 H\n0.817505 0.835433 0.423004 H\n0.889781 0.102877 0.466816 H\n0.891019 0.603787 0.466716 H\n0.404445 0.102351 0.356401 H\n0.407985 0.600315 0.356451 H\n0.317469 0.335053 0.316353 H\n0.819365 0.334509 0.423377 H\n0.094343 0.478827 0.007704 Pb\n0.088532 0.979365 0.008355 Pb\n0.670536 0.239393 0.681170 C\n0.462370 0.248279 0.801603 C\n0.464341 0.746129 0.802164 C\n0.483216 0.235851 0.567879 C\n0.483302 0.735587 0.567969 C\n0.670649 0.740137 0.680993 C\n0.718525 0.712028 0.213903 C\n0.699533 0.722624 0.448087 C\n0.512343 0.218815 0.334880 C\n0.512193 0.718062 0.335066 C\n0.720518 0.209888 0.214453 C\n0.699667 0.222347 0.448172 C\n0.552559 0.631259 0.904468 O\n0.975990 0.596966 0.215260 O\n0.975004 0.092449 0.217215 O\n0.630350 0.826885 0.111586 O\n0.636748 0.324174 0.111413 O\n0.206850 0.861170 0.800825 O\n0.207878 0.365711 0.798860 O\n0.546152 0.133961 0.904627 O\n",
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"structure_string": "Mg6 As4 O16\n1.0\n0.000000 5.375051 0.008927\n8.381607 0.000000 0.000000\n0.000000 -4.592598 -7.817052\nMg As O\n6 4 16\ndirect\n0.499999 0.000000 0.500000 Mg\n0.499401 0.357949 0.397032 Mg\n0.500598 0.857949 0.102967 Mg\n0.500000 0.500000 -0.000000 Mg\n0.499401 0.142051 0.897032 Mg\n0.500598 0.642052 0.602967 Mg\n0.146724 0.696372 0.192961 As\n0.853276 0.196372 0.307038 As\n0.853275 0.303628 0.807038 As\n0.146723 0.803628 0.692961 As\n0.704786 0.063782 0.140252 O\n0.769081 0.352106 0.960914 O\n0.216722 0.199099 0.386993 O\n0.230917 0.852106 0.539085 O\n0.326986 0.622526 0.757602 O\n0.783278 0.699100 0.113007 O\n0.295213 0.936219 0.859747 O\n0.230918 0.647894 0.039085 O\n0.673013 0.377475 0.242397 O\n0.769082 0.147894 0.460914 O\n0.783277 0.800901 0.613007 O\n0.295213 0.563782 0.359747 O\n0.704785 0.436219 0.640252 O\n0.326986 0.877475 0.257602 O\n0.216721 0.300901 0.886992 O\n0.673013 0.122525 0.742397 O\n",
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"created_at": "2022-09-04T14:37:00.428186Z",
"updated_at": "2022-09-04T14:37:00.428217Z",
"structure_string": "H16 Pb2 C12 O8\n1.0\n4.290900 0.112344 0.392515\n1.449612 7.644517 1.746538\n0.030209 0.037943 10.788385\nH Pb C O\n16 2 12 8\ndirect\n0.321115 0.837530 0.317204 H\n0.871772 0.127373 0.699498 H\n0.869499 0.625721 0.700306 H\n0.779177 0.360064 0.660422 H\n0.781863 0.858467 0.660466 H\n0.296699 0.857749 0.550032 H\n0.369112 0.125333 0.593674 H\n0.367581 0.626044 0.593398 H\n0.295818 0.357048 0.550089 H\n0.822952 0.837199 0.424144 H\n0.894955 0.106207 0.467435 H\n0.893843 0.605495 0.467519 H\n0.411555 0.103162 0.357130 H\n0.408610 0.604786 0.357104 H\n0.318996 0.335845 0.318012 H\n0.821620 0.337922 0.423837 H\n0.093020 0.481858 0.009030 Pb\n0.097651 0.981384 0.008520 Pb\n0.674500 0.242469 0.681758 C\n0.467916 0.248828 0.802829 C\n0.466331 0.750473 0.802410 C\n0.487214 0.238108 0.568686 C\n0.487027 0.738315 0.568632 C\n0.674321 0.741868 0.681909 C\n0.724270 0.712639 0.215155 C\n0.703510 0.724926 0.448913 C\n0.516261 0.220749 0.335770 C\n0.516233 0.721357 0.335636 C\n0.722832 0.214315 0.214703 C\n0.703543 0.225137 0.448834 C\n0.550717 0.636152 0.905365 O\n0.979171 0.595435 0.217797 O\n0.980056 0.098964 0.216234 O\n0.639983 0.826896 0.112159 O\n0.635066 0.329035 0.112285 O\n0.211366 0.867623 0.799827 O\n0.210746 0.364209 0.801341 O\n0.555629 0.133986 0.905196 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"H",
"Pb",
"C",
"O"
],
"chemical_system": "C-H-O-Pb",
"density": 3.316836071739772,
"density_atomic": 0.10802370306431003,
"volume": 351.774646878911,
"volume_molar": 5.574832735010781,
"formula_full": "H16 Pb2 C12 O8",
"formula_reduced": "H8Pb(C3O2)2",
"formula_anonymous": "AB4C6D8",
"energy_above_hull": 4.394882358947368,
"spacegroup": 2
}
]
}