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"structure_string": "P8 N12 O2\n1.0\n6.125015 0.000000 0.000000\n0.000000 6.885910 0.000000\n0.000000 0.000000 6.893024\nP N O\n8 12 2\ndirect\n0.000000 0.186004 0.500000 P\n0.500000 0.313996 0.000000 P\n0.000000 0.813996 0.500000 P\n0.500000 0.686004 0.000000 P\n0.293710 0.500000 0.359163 P\n0.793710 0.000000 0.140837 P\n0.706291 0.500000 0.640837 P\n0.206291 0.000000 0.859162 P\n0.602838 0.500000 0.863567 N\n0.102838 0.000000 0.636432 N\n0.897163 0.000000 0.363567 N\n0.397162 0.500000 0.136432 N\n0.674738 0.798876 0.121572 N\n0.174738 0.701123 0.378427 N\n0.825263 0.298877 0.621572 N\n0.825263 0.701123 0.621572 N\n0.325263 0.201123 0.878427 N\n0.674738 0.201123 0.121572 N\n0.174738 0.298877 0.378427 N\n0.325263 0.798876 0.878427 N\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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"structure_string": "Li2 In2 P4 O14\n1.0\n0.000000 4.919140 0.065577\n8.482861 0.000000 0.000000\n0.000000 -2.399003 -6.735156\nLi In P O\n2 2 4 14\ndirect\n0.811487 0.390057 0.332505 Li\n0.188513 0.890057 0.667496 Li\n0.221481 0.248629 0.735244 In\n0.778520 0.748629 0.264757 In\n0.593124 0.068028 0.468123 P\n0.406876 0.568028 0.531877 P\n0.811949 0.460687 0.926536 P\n0.188052 0.960687 0.073464 P\n0.650247 0.305748 0.920262 O\n0.349753 0.805748 0.079738 O\n0.131756 0.041890 0.872579 O\n0.868245 0.541890 0.127421 O\n0.087833 0.437152 0.879952 O\n0.912167 0.937152 0.120048 O\n0.233655 0.414304 0.505944 O\n0.394234 0.083916 0.235154 O\n0.766346 0.914304 0.494056 O\n0.608644 0.564268 0.410546 O\n0.213883 0.715020 0.495056 O\n0.786117 0.215020 0.504944 O\n0.605767 0.583916 0.764847 O\n0.391357 0.064268 0.589454 O\n",
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"created_at": "2022-09-04T14:38:34.071449Z",
"updated_at": "2022-09-04T14:38:34.071471Z",
"structure_string": "Cu1 Sn1 H12 N2 O6\n1.0\n5.567287 -0.100710 -0.305605\n-2.121123 6.433978 -0.231771\n0.036843 -0.005768 4.839188\nCu Sn H N O\n1 1 12 2 6\ndirect\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Sn\n0.666274 0.592465 0.717191 H\n0.333726 0.407535 0.282810 H\n0.703855 0.381889 0.555941 H\n0.522671 0.353729 0.821901 H\n0.477330 0.646271 0.178101 H\n0.296146 0.618111 0.444061 H\n0.704503 0.942217 0.573449 H\n0.645197 0.118990 0.236136 H\n0.354803 0.881010 0.763866 H\n0.007999 0.245732 0.603441 H\n0.992002 0.754268 0.396561 H\n0.295497 0.057783 0.426553 H\n0.688770 0.448067 0.746137 N\n0.311231 0.551934 0.253865 N\n0.665347 0.875616 0.753101 O\n0.898310 0.716840 0.210335 O\n0.101690 0.283160 0.789667 O\n0.823914 0.129215 0.294373 O\n0.176087 0.870785 0.705629 O\n0.334654 0.124384 0.246900 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Cu",
"Sn",
"H",
"N",
"O"
],
"chemical_system": "Cu-H-N-O-Sn",
"density": 3.0670057851551125,
"density_atomic": 0.12763453756315532,
"volume": 172.36713839397976,
"volume_molar": 4.7182689536679385,
"formula_full": "Cu1 Sn1 H12 N2 O6",
"formula_reduced": "CuSnH12(NO3)2",
"formula_anonymous": "ABC2D6E12",
"energy_above_hull": 3.1746795295454544,
"spacegroup": 2
}
]
}