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"structure_string": "Sn2 P2 Cl18\n1.0\n6.195717 0.000000 -0.000000\n0.000000 9.708417 -3.194200\n-0.000000 -0.080439 10.220068\nSn P Cl\n2 2 18\ndirect\n0.886466 0.250000 0.750000 Sn\n0.113534 0.750000 0.250000 Sn\n0.500000 0.750000 0.750000 P\n0.500000 0.250000 0.250000 P\n0.874847 0.398793 0.601207 Cl\n0.730384 0.431290 0.931290 Cl\n0.125154 0.601207 0.398793 Cl\n0.729247 0.750000 0.250000 Cl\n0.315201 0.587613 0.723869 Cl\n0.269617 0.931290 0.431290 Cl\n0.269617 0.568710 0.068710 Cl\n0.315201 0.912387 0.776132 Cl\n0.315201 0.276132 0.412387 Cl\n0.270754 0.250000 0.750000 Cl\n0.125154 0.898793 0.101207 Cl\n0.684800 0.412387 0.276132 Cl\n0.684800 0.723869 0.587613 Cl\n0.684800 0.776132 0.912387 Cl\n0.315201 0.223869 0.087613 Cl\n0.730384 0.068710 0.568710 Cl\n0.684800 0.087613 0.223869 Cl\n0.874847 0.101207 0.898793 Cl\n",
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"structure_string": "Ta2 In6 O14\n1.0\n5.197837 3.737179 0.000000\n-5.197837 3.737179 0.000000\n0.000000 0.000000 7.300226\nTa In O\n2 6 14\ndirect\n0.009685 0.009685 0.250000 Ta\n0.990315 0.990315 0.750000 Ta\n0.001758 0.478846 0.492161 In\n0.521154 0.998242 0.507839 In\n0.455089 0.455089 0.750000 In\n0.544911 0.544911 0.250000 In\n0.998242 0.521154 0.992162 In\n0.478846 0.001758 0.007839 In\n0.317302 0.047184 0.287226 O\n0.952816 0.682698 0.712774 O\n0.626869 0.373132 0.000000 O\n0.919189 0.668658 0.270004 O\n0.331342 0.080811 0.729997 O\n0.080811 0.331342 0.770004 O\n0.047184 0.317302 0.212774 O\n0.373132 0.626869 0.500000 O\n0.682698 0.952816 0.787227 O\n0.644060 0.355940 0.500000 O\n0.355940 0.644060 0.000000 O\n0.058447 0.941554 0.000000 O\n0.668658 0.919189 0.229996 O\n0.941554 0.058447 0.500000 O\n",
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{
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"updated_at": "2022-09-04T14:38:00.688210Z",
"structure_string": "Hg4 Sb4 O14\n1.0\n6.442727 0.000000 3.719710\n2.147575 6.074261 3.719710\n0.000000 0.000000 7.439420\nHg Sb O\n4 4 14\ndirect\n0.500000 -0.000000 0.500000 Hg\n0.500001 0.500000 0.500000 Hg\n0.500001 0.500000 -0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 -0.000000 Sb\n-0.000000 -0.000000 0.500000 Sb\n0.500000 -0.000000 -0.000000 Sb\n0.375000 0.375000 0.375000 O\n0.929130 0.320871 0.320871 O\n0.929130 0.320871 0.929129 O\n0.625001 0.625000 0.625000 O\n0.679129 0.070871 0.679129 O\n0.929130 0.929129 0.320871 O\n0.070872 0.679129 0.679129 O\n0.679129 0.070871 0.070871 O\n0.320871 0.320871 0.929129 O\n0.679130 0.679129 0.070871 O\n0.320872 0.929129 0.320871 O\n0.320872 0.929129 0.929129 O\n0.070872 0.679129 0.070871 O\n0.070871 0.070871 0.679129 O\n",
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"structure_string": "Dy4 Ge4 O14\n1.0\n0.000000 4.985791 -0.012120\n11.108541 0.000000 0.000000\n0.000000 -0.562175 -5.639745\nDy Ge O\n4 4 14\ndirect\n0.108853 0.148586 0.898197 Dy\n0.108854 0.351414 0.398196 Dy\n0.891145 0.648586 0.601805 Dy\n0.891146 0.851414 0.101804 Dy\n0.361948 0.880187 0.655010 Ge\n0.361948 0.619813 0.155009 Ge\n0.638051 0.380187 0.844992 Ge\n0.638051 0.119813 0.344991 Ge\n0.801630 0.050317 0.114471 O\n0.801629 0.449683 0.614471 O\n0.631962 0.710691 0.275424 O\n0.631962 0.789309 0.775425 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.198369 0.949683 0.885530 O\n0.368037 0.289309 0.724577 O\n0.198370 0.550317 0.385530 O\n0.881315 0.192343 0.544166 O\n0.118684 0.807657 0.455835 O\n0.118683 0.692343 0.955836 O\n0.368037 0.210691 0.224576 O\n0.881316 0.307657 0.044165 O\n",
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"structure_string": "Dy6 Al4 Ni12\n1.0\n7.276678 -0.000000 -2.572694\n-3.638339 6.301788 -2.572694\n0.000000 0.000000 7.718082\nDy Al Ni\n6 4 12\ndirect\n0.293634 -0.000000 0.293634 Dy\n0.706366 0.706366 0.000001 Dy\n0.293634 0.293634 0.000000 Dy\n-0.000000 0.706366 0.706366 Dy\n-0.000000 0.293634 0.293634 Dy\n0.706366 -0.000000 0.706366 Dy\n0.500000 0.500000 0.500000 Al\n-0.000000 -0.000000 0.500000 Al\n-0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.666048 -0.000000 0.333953 Ni\n0.333953 -0.000000 0.666048 Ni\n0.333953 0.333953 0.667906 Ni\n0.667906 0.333953 0.333953 Ni\n0.666048 0.666048 0.332095 Ni\n0.666048 0.332094 0.666048 Ni\n-0.000000 0.666048 0.333953 Ni\n0.666048 0.333953 0.000001 Ni\n-0.000000 0.333953 0.666048 Ni\n0.333953 0.666048 0.000001 Ni\n0.333953 0.667906 0.333953 Ni\n0.332094 0.666048 0.666048 Ni\n",
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"structure_string": "Dy4 Pb4 O14\n1.0\n0.000000 5.369113 5.369113\n5.369113 0.000000 5.369113\n5.369113 5.369113 -0.000000\nDy Pb O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n0.000000 0.500000 0.500000 Dy\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Pb\n0.500000 0.000000 0.000000 Pb\n0.000000 0.500000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.899741 0.350258 0.899741 O\n0.625000 0.625000 0.625000 O\n0.899741 0.899741 0.350258 O\n0.350258 0.350258 0.899741 O\n0.350258 0.899741 0.350258 O\n0.649741 0.100258 0.649741 O\n0.100258 0.649741 0.100258 O\n0.100258 0.100258 0.649741 O\n0.649741 0.649741 0.100258 O\n0.100258 0.649741 0.649741 O\n0.899741 0.350258 0.350258 O\n0.649741 0.100258 0.100258 O\n0.375000 0.375000 0.375000 O\n0.350258 0.899741 0.899741 O\n",
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"created_at": "2022-09-04T14:37:34.764180Z",
"updated_at": "2022-09-04T14:37:34.764205Z",
"structure_string": "Be4 P4 O14\n1.0\n3.373145 3.882118 -0.085485\n-3.373145 3.882118 0.085485\n-3.556331 0.000000 8.542766\nBe P O\n4 4 14\ndirect\n0.444975 0.339021 0.934987 Be\n0.339022 0.444974 0.565013 Be\n0.660979 0.555026 0.434987 Be\n0.555026 0.660979 0.065013 Be\n0.240909 0.871712 0.709740 P\n0.128289 0.759091 0.209740 P\n0.871712 0.240909 0.790261 P\n0.759091 0.128288 0.290261 P\n0.546873 0.314121 0.126307 O\n0.038415 0.038415 0.250000 O\n0.325257 0.130449 0.635685 O\n0.691939 0.180505 0.894645 O\n0.685880 0.453127 0.626307 O\n0.314121 0.546873 0.373694 O\n0.453128 0.685879 0.873694 O\n0.674744 0.869551 0.364316 O\n0.961586 0.961586 0.750000 O\n0.819495 0.308062 0.394645 O\n0.180505 0.691938 0.605356 O\n0.130449 0.325256 0.864316 O\n0.308062 0.819495 0.105356 O\n0.869552 0.674744 0.135684 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Be",
"P",
"O"
],
"chemical_system": "Be-O-P",
"density": 2.8799250890325263,
"density_atomic": 0.09937946274293397,
"volume": 221.37370632509516,
"volume_molar": 6.059743727511933,
"formula_full": "Be4 P4 O14",
"formula_reduced": "Be2P2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.686367972727272,
"spacegroup": 15
}
]
}