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{
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"structure_string": "Li12 Zn2 O8\n1.0\n6.524001 0.000000 0.000000\n0.000000 6.524001 -0.000000\n0.000000 -0.000000 4.638904\nLi Zn O\n12 2 8\ndirect\n0.500000 0.000000 0.960092 Li\n0.282473 0.717527 0.500000 Li\n0.000000 0.500000 0.039907 Li\n0.217527 0.217527 0.000000 Li\n0.782473 0.782473 0.000000 Li\n0.717527 0.282473 0.500000 Li\n0.500000 0.000000 0.460092 Li\n0.282473 0.282473 0.500000 Li\n0.717527 0.717527 0.500000 Li\n0.782473 0.217527 0.000000 Li\n0.000000 0.500000 0.539907 Li\n0.217527 0.782473 0.000000 Li\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.764371 0.500000 0.779995 O\n0.235629 0.500000 0.779995 O\n0.000000 0.735629 0.279995 O\n0.735629 0.000000 0.720004 O\n0.500000 0.764371 0.220005 O\n0.500000 0.235629 0.220005 O\n0.000000 0.264371 0.279995 O\n0.264371 0.000000 0.720004 O\n",
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{
"id": "jvasp-49170",
"created_at": "2022-09-04T14:37:11.038118Z",
"updated_at": "2022-09-04T14:37:11.038139Z",
"structure_string": "Tl4 Pt4 O14\n1.0\n6.305801 -0.000000 3.640656\n2.101934 5.945166 3.640656\n0.000000 -0.000000 7.281312\nTl Pt O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.000000 0.000000 Tl\n-0.000000 0.500000 0.000000 Tl\n0.000000 0.000000 0.500000 Tl\n0.499999 0.500000 0.500001 Pt\n0.499999 0.500000 0.000001 Pt\n-0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.833798 0.416201 0.416202 O\n0.416201 0.416201 0.833799 O\n0.833798 0.833800 0.416202 O\n0.166200 0.583799 0.583799 O\n0.874999 0.875001 0.875001 O\n0.833798 0.416201 0.833800 O\n0.416200 0.833800 0.416202 O\n0.166200 0.583799 0.166201 O\n0.166201 0.166201 0.583799 O\n0.583798 0.583799 0.166202 O\n0.583799 0.166201 0.583799 O\n0.416200 0.833800 0.833800 O\n0.125000 0.125000 0.125000 O\n0.583799 0.166201 0.166201 O\n",
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{
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"created_at": "2022-09-04T14:37:06.423095Z",
"updated_at": "2022-09-04T14:37:06.423120Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n3.979446 0.215298 0.400351\n1.309914 4.259149 0.462015\n-0.529882 0.367828 11.196068\nZn H C O\n1 10 7 4\ndirect\n0.350160 0.863316 0.191464 Zn\n0.116696 0.645939 0.579339 H\n0.085738 0.594874 0.810848 H\n0.617157 0.707712 0.810318 H\n0.666403 0.251498 0.693353 H\n0.135146 0.125764 0.695396 H\n0.137506 0.064554 0.927435 H\n0.676649 0.154313 0.916442 H\n0.136883 0.175475 0.467714 H\n0.661811 0.333939 0.461141 H\n0.646490 0.780318 0.577944 H\n0.923405 0.612315 0.354173 C\n0.901932 0.396486 0.466424 C\n0.887707 0.563210 0.579753 C\n0.890498 0.340461 0.694517 C\n0.866715 0.499940 0.809417 C\n-0.118156 0.264407 0.921601 C\n0.806936 0.411063 0.039177 C\n0.961017 0.258943 0.135522 O\n0.217522 0.536601 0.296266 O\n0.655171 0.865817 0.324400 O\n0.566659 0.691014 0.039000 O\n",
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{
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"updated_at": "2022-09-04T14:37:10.920550Z",
"structure_string": "Nb4 Hg4 O14\n1.0\n6.512620 0.000000 3.760063\n2.170873 6.140157 3.760063\n0.000000 0.000000 7.520126\nNb Hg O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Nb\n-0.000000 -0.000000 0.500000 Nb\n0.500000 -0.000000 -0.000000 Nb\n-0.000000 0.500000 -0.000000 Nb\n0.500000 0.500000 0.500000 Hg\n-0.000000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n0.500000 0.500000 -0.000000 Hg\n0.065146 0.684854 0.065146 O\n0.684854 0.065146 0.684854 O\n0.684854 0.065146 0.065146 O\n0.625000 0.625000 0.625000 O\n0.934854 0.315146 0.315146 O\n0.315145 0.934854 0.315146 O\n0.315146 0.315146 0.934854 O\n0.934853 0.934854 0.315146 O\n0.934854 0.315146 0.934854 O\n0.065146 0.684854 0.684854 O\n0.315145 0.934854 0.934854 O\n0.375000 0.375000 0.375000 O\n0.684853 0.684854 0.065146 O\n0.065146 0.065146 0.684854 O\n",
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"structure_string": "Ca8 Pt2 O12\n1.0\n6.582683 -0.003353 -0.066950\n-0.067600 6.582336 -0.066950\n-0.003320 -0.003353 6.583022\nCa Pt O\n8 2 12\ndirect\n0.750000 0.750001 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.613625 0.886376 0.250000 Ca\n0.250000 0.613626 0.886374 Ca\n0.886374 0.250001 0.613625 Ca\n0.386375 0.113626 0.750000 Ca\n0.750000 0.386375 0.113625 Ca\n0.113625 0.750001 0.386375 Ca\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500001 0.500000 Pt\n0.928618 0.701351 0.054052 O\n0.201350 0.428618 0.554052 O\n0.445947 0.798651 0.571382 O\n0.571382 0.445948 0.798650 O\n0.798650 0.571383 0.445947 O\n0.298650 0.945948 0.071382 O\n0.071382 0.298651 0.945947 O\n0.945947 0.071383 0.298650 O\n0.554052 0.201351 0.428618 O\n0.428618 0.554053 0.201350 O\n0.054052 0.928619 0.701350 O\n0.701350 0.054053 0.928618 O\n",
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"created_at": "2022-09-04T14:37:28.995248Z",
"updated_at": "2022-09-04T14:37:28.995268Z",
"structure_string": "Na12 Fe2 S8\n1.0\n4.444926 -7.698838 -0.000000\n4.444926 7.698838 -0.000000\n0.000000 -0.000000 6.880160\nNa Fe S\n12 2 8\ndirect\n0.146139 0.853862 0.460028 Na\n0.469221 0.530780 0.131563 Na\n0.938443 0.469221 0.631563 Na\n0.061558 0.530780 0.131563 Na\n0.469221 0.938443 0.131563 Na\n0.530780 0.469221 0.631563 Na\n0.530780 0.061558 0.631563 Na\n0.146139 0.292277 0.460028 Na\n0.707724 0.853862 0.460028 Na\n0.292277 0.146139 0.960028 Na\n0.853862 0.707724 0.960028 Na\n0.853862 0.146139 0.960028 Na\n0.666667 0.333333 0.247337 Fe\n0.333333 0.666667 0.747337 Fe\n0.376857 0.188429 0.355058 S\n0.811572 0.188429 0.355058 S\n0.188429 0.376857 0.855058 S\n0.333333 0.666667 0.405817 S\n0.666667 0.333333 0.905817 S\n0.188429 0.811572 0.855058 S\n0.811572 0.623144 0.355058 S\n0.623144 0.811572 0.855058 S\n",
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"structure_string": "Sr8 Ir2 O12\n1.0\n6.910883 -0.002784 -0.014434\n-0.014458 6.910868 -0.014434\n-0.002779 -0.002784 6.910898\nSr Ir O\n8 2 12\ndirect\n0.616122 0.883878 0.250001 Sr\n0.250000 0.616123 0.883878 Sr\n0.883877 0.250001 0.616123 Sr\n0.383877 0.116123 0.750001 Sr\n0.750000 0.383878 0.116123 Sr\n0.116122 0.750000 0.383878 Sr\n0.749999 0.750001 0.750001 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500001 0.500001 Ir\n0.000000 0.000000 0.000000 Ir\n0.073195 0.285858 0.941304 O\n0.785857 0.573196 0.441304 O\n0.558696 0.214143 0.426806 O\n0.426805 0.558697 0.214143 O\n0.214142 0.426806 0.558697 O\n0.714142 0.058698 0.926806 O\n0.926804 0.714143 0.058698 O\n0.058696 0.926806 0.714143 O\n0.441303 0.785858 0.573196 O\n0.573195 0.441304 0.785858 O\n0.941303 0.073196 0.285858 O\n0.285857 0.941304 0.073196 O\n",
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"created_at": "2022-09-04T14:37:10.366717Z",
"updated_at": "2022-09-04T14:37:10.366746Z",
"structure_string": "Dy4 Ge4 O14\n1.0\n0.000004 5.003872 5.003869\n5.003871 0.000003 5.003870\n5.003870 5.003872 0.000002\nDy Ge O\n4 4 14\ndirect\n0.000000 1.000000 -0.000000 Dy\n0.500000 1.000000 -0.000000 Dy\n-0.000000 0.500000 -0.000000 Dy\n-0.000000 1.000000 0.500000 Dy\n0.500000 0.000000 0.499999 Ge\n0.500000 0.500000 -0.000001 Ge\n-0.000001 0.500000 0.500001 Ge\n0.500000 0.500000 0.499999 Ge\n0.828221 0.421779 0.828221 O\n0.828221 0.828221 0.421777 O\n0.421777 0.421778 0.828221 O\n0.421779 0.828220 0.421777 O\n0.171779 0.578222 0.578223 O\n0.828221 0.421777 0.421778 O\n0.578222 0.171780 0.578221 O\n0.171779 0.578223 0.171778 O\n0.171778 0.171779 0.578221 O\n0.421777 0.828221 0.828222 O\n0.578221 0.171780 0.171777 O\n0.125002 0.125003 0.125000 O\n0.578222 0.578221 0.171779 O\n0.874997 0.874998 0.874999 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Dy",
"Ge",
"O"
],
"chemical_system": "Dy-Ge-O",
"density": 7.717204350409858,
"density_atomic": 0.08779602376864071,
"volume": 250.5808242292863,
"volume_molar": 6.859240887570821,
"formula_full": "Dy4 Ge4 O14",
"formula_reduced": "Dy2Ge2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.086056309090909,
"spacegroup": 227
}
]
}