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{
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"updated_at": "2022-09-04T14:37:28.227633Z",
"structure_string": "Dy4 Sb4 O14\n1.0\n-0.000000 5.316757 5.316757\n5.316757 -0.000000 5.316757\n5.316757 5.316757 0.000000\nDy Sb 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 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.905119 0.344882 0.905119 O\n0.625000 0.625000 0.625000 O\n0.905119 0.905119 0.344882 O\n0.344882 0.344882 0.905119 O\n0.344882 0.905119 0.344882 O\n0.655119 0.094882 0.655119 O\n0.094882 0.655119 0.094882 O\n0.094882 0.094882 0.655119 O\n0.655119 0.655119 0.094882 O\n0.094882 0.655119 0.655119 O\n0.905119 0.344882 0.344882 O\n0.655119 0.094882 0.094882 O\n0.375000 0.375000 0.375000 O\n0.344882 0.905119 0.905119 O\n",
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{
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"updated_at": "2022-09-04T14:37:13.207892Z",
"structure_string": "Na12 Be2 O8\n1.0\n3.630293 -6.287851 0.000000\n3.630293 6.287851 -0.000000\n0.000000 -0.000000 5.716470\nNa Be O\n12 2 8\ndirect\n0.144063 0.288127 0.609140 Na\n0.855936 0.711872 0.109140 Na\n0.855936 0.144063 0.109140 Na\n0.533234 0.466766 0.787906 Na\n0.533234 0.066468 0.787906 Na\n0.711872 0.855936 0.609140 Na\n0.933531 0.466765 0.787906 Na\n0.466765 0.933531 0.287906 Na\n0.466766 0.533234 0.287906 Na\n0.144063 0.855936 0.609140 Na\n0.066468 0.533234 0.287906 Na\n0.288127 0.144063 0.109140 Na\n0.333333 0.666667 0.892517 Be\n0.666667 0.333333 0.392517 Be\n0.798216 0.201783 0.493414 O\n0.201784 0.403568 0.993414 O\n0.333333 0.666667 0.595349 O\n0.201783 0.798216 0.993414 O\n0.596431 0.798216 0.993414 O\n0.403568 0.201784 0.493414 O\n0.666667 0.333333 0.095349 O\n0.798216 0.596431 0.493414 O\n",
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{
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"structure_string": "Cd10 S8 Cl4\n1.0\n6.631685 -0.000180 -0.000039\n-3.315465 -9.523384 0.127907\n-3.315603 1.052777 -9.466112\nCd S Cl\n10 8 4\ndirect\n0.000207 0.750061 0.249945 Cd\n0.999793 0.249938 0.750055 Cd\n0.304715 0.055088 0.554504 Cd\n0.695178 0.445185 0.945237 Cd\n0.695285 0.944911 0.445496 Cd\n0.304822 0.554814 0.054762 Cd\n0.404564 0.601187 0.601266 Cd\n0.595436 0.398812 0.398734 Cd\n0.202366 0.898697 0.898630 Cd\n0.797634 0.101303 0.101370 Cd\n0.049428 0.694765 0.017460 S\n0.950303 0.982355 0.305242 S\n0.336998 0.805243 0.482578 S\n0.662951 0.517634 0.194759 S\n0.337049 0.482365 0.805240 S\n0.049697 0.017644 0.694758 S\n0.663002 0.194756 0.517422 S\n0.950572 0.305234 0.982540 S\n0.806924 0.608771 0.608592 Cl\n0.589930 0.891284 0.891514 Cl\n0.410069 0.108715 0.108486 Cl\n0.193076 0.391228 0.391408 Cl\n",
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"created_at": "2022-09-04T14:37:33.617310Z",
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"structure_string": "Yb4 Ru4 O14\n1.0\n6.199131 -0.000000 3.579071\n2.066377 5.844597 3.579071\n-0.000000 -0.000000 7.158140\nYb Ru O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 -0.000000 Yb\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 -0.000000 Ru\n0.000000 0.500000 -0.000000 Ru\n0.072181 0.677820 0.072180 O\n0.677819 0.072181 0.677819 O\n0.677819 0.072181 0.072181 O\n0.625000 0.625000 0.625000 O\n0.927819 0.322181 0.322180 O\n0.322181 0.927820 0.322180 O\n0.322181 0.322181 0.927819 O\n0.927820 0.927820 0.322180 O\n0.927819 0.322181 0.927819 O\n0.072181 0.677820 0.677819 O\n0.322181 0.927820 0.927819 O\n0.375000 0.375000 0.375000 O\n0.677820 0.677820 0.072180 O\n0.072181 0.072181 0.677819 O\n",
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"created_at": "2022-09-04T14:37:27.819410Z",
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"structure_string": "Nd4 Ti4 O14\n1.0\n6.352160 0.000000 3.667420\n2.117386 5.988874 3.667420\n0.000000 0.000000 7.334843\nNd Ti O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.500000 -0.000000 Nd\n0.000000 0.000000 0.000000 Ti\n-0.000000 -0.000000 0.500000 Ti\n0.500000 -0.000000 -0.000000 Ti\n0.000000 0.500000 -0.000000 Ti\n0.375000 0.375000 0.375000 O\n0.625001 0.625000 0.625000 O\n0.325029 0.924971 0.325028 O\n0.924972 0.325028 0.325028 O\n0.674972 0.075028 0.075028 O\n0.924972 0.924971 0.325028 O\n0.075029 0.674971 0.075028 O\n0.325029 0.325028 0.924971 O\n0.924972 0.325028 0.924971 O\n0.325029 0.924971 0.924971 O\n0.674972 0.674971 0.075028 O\n0.075028 0.075028 0.674971 O\n0.674972 0.075028 0.674971 O\n0.075029 0.674971 0.674971 O\n",
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"structure_string": "Sn10 S8 Cl4\n1.0\n7.301429 -0.020632 -0.067627\n3.609032 8.404092 0.134541\n3.529208 2.968418 9.675847\nSn S Cl\n10 8 4\ndirect\n0.181312 0.733370 0.700259 Sn\n0.818688 0.266631 0.299741 Sn\n0.265896 0.145883 0.423861 Sn\n0.272149 0.354632 0.053979 Sn\n0.734104 0.854117 0.576139 Sn\n0.727851 0.645369 0.946021 Sn\n0.109573 0.717703 0.241215 Sn\n0.890427 0.282297 0.758785 Sn\n0.571404 0.790092 0.244208 Sn\n0.428596 0.209908 0.755792 Sn\n0.031552 0.652143 0.039797 S\n0.332965 0.964885 0.679007 S\n0.224535 0.873339 0.416962 S\n0.492909 0.477121 0.804089 S\n0.507091 0.522879 0.195911 S\n0.667035 0.035115 0.320993 S\n0.775465 0.126661 0.583038 S\n0.968448 0.347857 0.960202 S\n0.753681 0.549698 0.446172 Cl\n0.261318 0.947327 0.052605 Cl\n0.738682 0.052673 0.947395 Cl\n0.246319 0.450303 0.553828 Cl\n",
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{
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"created_at": "2022-09-04T14:37:32.003521Z",
"updated_at": "2022-09-04T14:37:32.003544Z",
"structure_string": "Ni2 W4 O16\n1.0\n0.000000 4.896652 -0.033209\n5.639928 0.000000 0.000000\n0.000000 -4.800476 -8.845807\nNi W O\n2 4 16\ndirect\n-0.000000 0.661954 0.250000 Ni\n-0.000000 0.338046 0.750000 Ni\n0.743645 0.811614 0.510627 W\n0.256355 0.811614 0.989374 W\n0.256355 0.188386 0.489373 W\n0.743645 0.188386 0.010627 W\n0.449745 0.887230 0.881319 O\n0.550254 0.112770 0.118681 O\n0.011328 0.580826 0.625437 O\n-0.011329 0.580826 0.874564 O\n-0.011328 0.419174 0.374563 O\n0.011328 0.419174 0.125437 O\n0.028113 0.892417 0.111135 O\n0.028113 0.107584 0.611135 O\n0.971886 0.107584 0.888866 O\n0.449746 0.112770 0.381319 O\n0.569989 0.354864 0.639345 O\n0.430010 0.354864 0.860656 O\n0.430011 0.645136 0.360656 O\n0.569989 0.645136 0.139345 O\n0.971886 0.892417 0.388866 O\n0.550254 0.887230 0.618681 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ni",
"W",
"O"
],
"chemical_system": "Ni-O-W",
"density": 7.5088250020946266,
"density_atomic": 0.08972571901166972,
"volume": 245.19168241091145,
"volume_molar": 6.7117219302714775,
"formula_full": "Ni2 W4 O16",
"formula_reduced": "Ni(WO4)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 3.816289127272727,
"spacegroup": 13
}
]
}