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"formula_full": "Zn15 Te5 As2 P8 Pb15 O70",
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{
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{
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C\n0.344246 0.109404 0.490195 C\n0.844246 0.609403 0.009805 C\n0.655754 0.890597 0.509805 C\n0.155754 0.390597 0.990195 C\n0.138698 0.499123 0.574848 C\n0.638698 0.999123 0.925152 C\n0.861302 0.500877 0.425152 C\n0.361302 0.000877 0.074848 C\n0.072325 0.577375 0.605473 C\n0.572325 0.077375 0.894527 C\n0.927675 0.422625 0.394527 C\n0.427675 0.922625 0.105473 C\n0.191521 0.669228 0.625151 C\n0.691521 0.169228 0.874849 C\n0.808479 0.330772 0.374849 C\n0.308479 0.830772 0.125151 C\n0.322591 0.634176 0.614323 C\n0.822591 0.134176 0.885677 C\n0.677409 0.365824 0.385677 C\n0.177409 0.865824 0.114323 C\n0.622206 0.564389 0.547618 Cl\n0.122206 0.064389 0.952382 Cl\n0.377794 0.435611 0.452382 Cl\n0.877794 0.935611 0.047618 Cl\n0.281948 0.528149 0.591588 O\n0.781948 0.028149 0.908412 O\n0.718052 0.471851 0.408412 O\n0.218052 0.971851 0.091588 O\n",
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{
"id": "mp-1199347",
"created_at": "2022-09-04T14:44:05.205593Z",
"structure_string": "Zn6 P8 H56 C16 N4 O24\n1.0\n0.000000 8.144732 16.444400\n4.703327 0.000000 16.444400\n4.703327 8.144732 0.000000\nZn P H C N O\n6 8 56 16 4 24\ndirect\n0.614078 0.614078 0.885922 Zn\n0.885922 0.885922 0.614078 Zn\n0.635922 0.635922 0.364078 Zn\n0.364078 0.364078 0.635922 Zn\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Zn\n0.416011 0.718998 0.725685 P\n0.139306 0.725685 0.718998 P\n0.725685 0.139306 0.416011 P\n0.718998 0.416011 0.139306 P\n0.833989 0.531002 0.524315 P\n0.110694 0.524315 0.531002 P\n0.524315 0.110694 0.833989 P\n0.531002 0.833989 0.110694 P\n0.238069 0.866464 0.815658 H\n0.079808 0.815658 0.866464 H\n0.815658 0.079808 0.238069 H\n0.866464 0.238069 0.079808 H\n0.011931 0.383536 0.434342 H\n0.170192 0.434342 0.383536 H\n0.434342 0.170192 0.011931 H\n0.383536 0.011931 0.170192 H\n0.639647 0.341997 0.971082 H\n0.047274 0.971082 0.341997 H\n0.971082 0.047274 0.639647 H\n0.341997 0.639647 0.047274 H\n0.610353 0.908003 0.278918 H\n0.202726 0.278918 0.908003 H\n0.278918 0.202726 0.610353 H\n0.908003 0.610353 0.202726 H\n0.702572 0.192118 0.888603 H\n0.216708 0.888603 0.192118 H\n0.888603 0.216708 0.702572 H\n0.192118 0.702572 0.216708 H\n0.547428 0.057882 0.361397 H\n0.033292 0.361397 0.057882 H\n0.361397 0.033292 0.547428 H\n0.057882 0.547428 0.033292 H\n0.599463 0.354890 0.814041 H\n0.231606 0.814041 0.354890 H\n0.814041 0.231606 0.599463 H\n0.354890 0.599463 0.231606 H\n0.650537 0.895110 0.435959 H\n0.018394 0.435959 0.895110 H\n0.435959 0.018394 0.650537 H\n0.895110 0.650537 0.018394 H\n0.350911 0.467939 0.315378 H\n0.865772 0.315378 0.467939 H\n0.315378 0.865772 0.350911 H\n0.467939 0.350911 0.865772 H\n0.899089 0.782061 0.934622 H\n0.384228 0.934622 0.782061 H\n0.934622 0.384228 0.899089 H\n0.782061 0.899089 0.384228 H\n0.471146 0.295644 0.159759 H\n0.073451 0.159759 0.295644 H\n0.159759 0.073451 0.471146 H\n0.295644 0.471146 0.073451 H\n0.778854 0.954356 0.090241 H\n0.176549 0.090241 0.954356 H\n0.090241 0.176549 0.778854 H\n0.954356 0.778854 0.176549 H\n0.575328 0.280485 0.181776 H\n0.962411 0.181776 0.280485 H\n0.181776 0.962411 0.575328 H\n0.280485 0.575328 0.962411 H\n0.674672 0.969515 0.068224 H\n0.287589 0.068224 0.969515 H\n0.068224 0.287589 0.674672 H\n0.969515 0.674672 0.287589 H\n0.608609 0.322585 0.923003 C\n0.145804 0.923003 0.322585 C\n0.923003 0.145804 0.608609 C\n0.322585 0.608609 0.145804 C\n0.641391 0.927415 0.326997 C\n0.104196 0.326997 0.927415 C\n0.326997 0.104196 0.641391 C\n0.927415 0.641391 0.104196 C\n0.460585 0.365529 0.188943 C\n0.984943 0.188943 0.365529 C\n0.188943 0.984943 0.460585 C\n0.365529 0.460585 0.984943 C\n0.789415 0.884471 0.061057 C\n0.265057 0.061057 0.884471 C\n0.061057 0.265057 0.789415 C\n0.884471 0.789415 0.265057 C\n0.439124 0.439124 0.060876 N\n0.060876 0.060876 0.439124 N\n0.810876 0.810876 0.189124 N\n0.189124 0.189124 0.810876 N\n0.449366 0.707486 0.861025 O\n0.982123 0.861025 0.707486 O\n0.861025 0.982123 0.449366 O\n0.707486 0.449366 0.982123 O\n0.800634 0.542514 0.388975 O\n0.267877 0.388975 0.542514 O\n0.388975 0.267877 0.800634 O\n0.542514 0.800634 0.267877 O\n0.799875 0.491642 0.661225 O\n0.047258 0.661225 0.491642 O\n0.661225 0.047258 0.799875 O\n0.491642 0.799875 0.047258 O\n0.450125 0.758358 0.588775 O\n0.202742 0.588775 0.758358 O\n0.588775 0.202742 0.450125 O\n0.758358 0.450125 0.202742 O\n0.496972 0.568868 0.657339 O\n0.276821 0.657339 0.568868 O\n0.657339 0.276821 0.496972 O\n0.568868 0.496972 0.276821 O\n0.753028 0.681132 0.592661 O\n0.973179 0.592661 0.681132 O\n0.592661 0.973179 0.753028 O\n0.681132 0.753028 0.973179 O\n",
"nsites": 114,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 1.7514686064140645,
"density_atomic": 0.09048463746888004,
"volume": 1259.882375493934,
"volume_molar": 6.655428952866355,
"formula_full": "Zn6 P8 H56 C16 N4 O24",
"formula_reduced": "Zn3P4H28C8(NO6)2",
"formula_anonymous": "A2B3C4D8E12F28",
"energy": -641.53756006,
"energy_per_atom": -5.627522456666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -625.04956006,
"band_gap": 4.9546,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004577,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.156000Z",
"spacegroup": 70
}
]
}