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"structure_string": "Ti2 P2 Cl18\n1.0\n6.822463 -0.065378 0.056659\n-0.889405 8.803935 0.084756\n-1.051659 -1.865178 9.098709\nTi P Cl\n2 2 18\ndirect\n0.381486 0.365314 0.318976 Ti\n0.618513 0.634685 0.681025 Ti\n0.048943 0.189094 0.776978 P\n0.951056 0.810905 0.223023 P\n0.736733 0.942717 0.233229 Cl\n0.263266 0.057282 0.766772 Cl\n0.063830 0.801225 0.421475 Cl\n0.936169 0.198774 0.578525 Cl\n0.714858 0.485282 0.449570 Cl\n0.158546 0.902355 0.121020 Cl\n0.285141 0.514717 0.550431 Cl\n0.515498 0.240456 0.122873 Cl\n0.053212 0.287817 0.242888 Cl\n0.841453 0.097644 0.878980 Cl\n0.585398 0.839044 0.560752 Cl\n0.414601 0.160955 0.439249 Cl\n0.625109 0.413758 0.783006 Cl\n0.374889 0.586241 0.216994 Cl\n0.844553 0.604268 0.113315 Cl\n0.946787 0.712182 0.757113 Cl\n0.484501 0.759543 0.877128 Cl\n0.155446 0.395731 0.886685 Cl\n",
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"structure_string": "Ta2 Te2 Cl18\n1.0\n6.069694 -0.000347 1.759662\n-0.620141 8.873640 2.563425\n-0.008578 0.106373 11.175673\nTa Te Cl\n2 2 18\ndirect\n0.416411 0.742786 0.703720 Ta\n0.583588 0.257213 0.296280 Ta\n0.131716 0.677911 0.168068 Te\n0.868283 0.322088 0.831932 Te\n0.099872 0.359775 0.619156 Cl\n0.900127 0.640225 0.380844 Cl\n0.120948 0.194528 0.937518 Cl\n0.879051 0.805471 0.062481 Cl\n0.231413 0.145238 0.391816 Cl\n0.768586 0.854762 0.608184 Cl\n0.515996 0.302691 0.083561 Cl\n0.484003 0.697309 0.916439 Cl\n0.052518 0.607659 0.829694 Cl\n0.313927 0.901854 0.165467 Cl\n0.745986 0.037899 0.277944 Cl\n0.254013 0.962101 0.722056 Cl\n0.452098 0.508339 0.294477 Cl\n0.547902 0.491660 0.705522 Cl\n0.659944 0.246000 0.488189 Cl\n0.340056 0.753999 0.511810 Cl\n0.947481 0.392341 0.170305 Cl\n0.686072 0.098146 0.834532 Cl\n",
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"structure_string": "Na8 Bi4 O10\n1.0\n4.982387 0.012879 0.004174\n2.495601 8.507439 -0.006439\n2.402365 2.978944 8.170097\nNa Bi O\n8 4 10\ndirect\n0.079773 0.797103 0.547550 Na\n0.588138 0.006014 0.325787 Na\n0.249934 0.380851 0.624030 Na\n0.908365 0.702484 0.960623 Na\n0.091637 0.297515 0.039376 Na\n0.750067 0.619149 0.375969 Na\n0.411863 0.993985 0.674213 Na\n0.920228 0.202897 0.452450 Na\n0.239379 0.874414 0.131838 Bi\n0.581516 0.561814 0.767157 Bi\n0.760623 0.125585 0.868162 Bi\n0.418485 0.438185 0.232843 Bi\n0.750571 0.381046 0.642415 O\n0.149131 0.545211 0.794470 O\n0.249430 0.618954 0.357584 O\n0.888103 0.973529 0.725091 O\n0.416621 0.223651 0.440434 O\n0.196644 0.121589 0.880981 O\n0.803357 0.878411 0.119018 O\n0.583381 0.776349 0.559565 O\n0.111898 0.026471 0.274909 O\n0.850870 0.454788 0.205529 O\n",
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"created_at": "2022-09-04T14:37:38.416308Z",
"updated_at": "2022-09-04T14:37:38.416329Z",
"structure_string": "K4 Zn2 C8 N8\n1.0\n7.650830 0.000000 4.417209\n2.550276 7.213271 4.417209\n-0.000000 -0.000000 8.834417\nK Zn C N\n4 2 8 8\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.125000 0.125000 0.125000 Zn\n0.875000 0.875000 0.875000 Zn\n0.782184 0.782183 0.153451 C\n0.217817 0.846549 0.217817 C\n0.153451 0.782183 0.782183 C\n0.782183 0.153451 0.782183 C\n0.846549 0.217817 0.217817 C\n0.217817 0.217817 0.846550 C\n0.782184 0.782183 0.782183 C\n0.217817 0.217817 0.217817 C\n0.315557 0.728148 0.728148 N\n0.728148 0.315557 0.728148 N\n0.728148 0.728148 0.728148 N\n0.271852 0.684443 0.271852 N\n0.271852 0.271852 0.684443 N\n0.271852 0.271852 0.271852 N\n0.728148 0.728148 0.315557 N\n0.684443 0.271852 0.271852 N\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Zn",
"C",
"N"
],
"chemical_system": "C-K-N-Zn",
"density": 1.68710813566895,
"density_atomic": 0.04512362538209615,
"volume": 487.54947798873036,
"volume_molar": 13.34587083596662,
"formula_full": "K4 Zn2 C8 N8",
"formula_reduced": "K2Zn(CN)4",
"formula_anonymous": "AB2C4D4",
"energy_above_hull": 4.526301763636364,
"spacegroup": 227
}
]
}