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"structure_string": "Cu1 As2 Pb6 Cl7 O6\n1.0\n7.830317 -0.029042 1.988271\n1.539491 7.677543 1.988271\n-0.035578 -0.029041 8.078727\nCu As Pb Cl O\n1 2 6 7 6\ndirect\n0.625779 0.625779 0.625780 Cu\n0.241616 0.241616 0.241616 As\n0.764338 0.764338 0.764338 As\n0.123410 0.826977 0.359807 Pb\n0.163108 0.633986 0.880636 Pb\n0.359807 0.123410 0.826977 Pb\n0.633986 0.880636 0.163108 Pb\n0.826977 0.359807 0.123410 Pb\n0.880636 0.163108 0.633986 Pb\n0.832191 0.548702 0.383680 Cl\n0.548702 0.383680 0.832191 Cl\n0.635623 0.149517 0.447787 Cl\n0.149517 0.447787 0.635623 Cl\n0.447787 0.635623 0.149517 Cl\n0.001666 0.001666 0.001666 Cl\n0.383680 0.832191 0.548702 Cl\n0.854692 0.646509 0.951987 O\n0.064810 0.129596 0.361247 O\n0.129596 0.361247 0.064810 O\n0.361247 0.064810 0.129596 O\n0.646508 0.951987 0.854693 O\n0.951987 0.854692 0.646509 O\n",
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"created_at": "2022-09-04T14:36:38.399058Z",
"updated_at": "2022-09-04T14:36:38.399070Z",
"structure_string": "P8 Pd8 Se8\n1.0\n5.899147 0.000000 0.000000\n0.000000 5.936698 0.000000\n0.000000 0.000000 13.896971\nP Pd Se\n8 8 8\ndirect\n0.623830 0.287052 0.578373 P\n0.623830 0.212948 0.421627 P\n0.876170 0.787052 0.921627 P\n0.876170 0.712948 0.078373 P\n0.376170 0.712948 0.421627 P\n0.376170 0.787052 0.578373 P\n0.123830 0.212948 0.078373 P\n0.123830 0.287052 0.921627 P\n0.259301 0.154981 0.608666 Pd\n0.259301 0.345019 0.391334 Pd\n0.240699 0.654981 0.891334 Pd\n0.240699 0.845019 0.108666 Pd\n0.740700 0.845019 0.391334 Pd\n0.740700 0.654981 0.608666 Pd\n0.759301 0.345019 0.108666 Pd\n0.759301 0.154981 0.891334 Pd\n0.366101 0.040306 0.843522 Se\n0.366101 0.459694 0.156478 Se\n0.133900 0.540306 0.656478 Se\n0.133900 0.959694 0.343522 Se\n0.633900 0.959694 0.156478 Se\n0.633900 0.540306 0.843522 Se\n0.866101 0.459694 0.343522 Se\n0.866101 0.040306 0.656478 Se\n",
"nsites": 24,
"nelements": 3,
"elements": [
"P",
"Pd",
"Se"
],
"chemical_system": "P-Pd-Se",
"density": 5.905398495519926,
"density_atomic": 0.049312488029955893,
"volume": 486.69213334806193,
"volume_molar": 12.212202224194662,
"formula_full": "P8 Pd8 Se8",
"formula_reduced": "PPdSe",
"formula_anonymous": "ABC",
"energy_above_hull": 1.6638581888888893,
"spacegroup": 60
}
]
}