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{
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"structure_string": "Pt2 N8 Cl8 O4\n1.0\n7.915230 -0.000000 0.000000\n0.000000 7.617795 0.013488\n-0.000000 -0.657092 7.833582\nPt N Cl O\n2 8 8 4\ndirect\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.488175 0.183392 0.346476 N\n-0.011825 0.816608 0.153524 N\n0.511825 0.816608 0.653524 N\n0.011825 0.183392 0.846476 N\n0.483724 0.285880 0.253279 N\n0.983724 0.714120 0.246721 N\n0.516276 0.714120 0.746721 N\n0.016276 0.285880 0.753279 N\n0.710939 0.481031 0.009898 Cl\n0.210939 0.518968 0.490102 Cl\n0.289061 0.518968 -0.009898 Cl\n0.789061 0.481032 0.509898 Cl\n0.792146 0.022414 0.500048 Cl\n0.207855 -0.022414 0.499952 Cl\n0.292145 -0.022414 -0.000048 Cl\n0.707855 0.022414 0.000048 Cl\n0.677944 0.582598 0.382144 O\n0.322056 0.417401 0.617856 O\n0.822056 0.582598 0.882144 O\n0.177944 0.417401 0.117856 O\n",
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"structure_string": "Zn1 H10 C7 O4\n1.0\n4.954188 -0.124089 0.537000\n2.929027 3.883846 0.446864\n-0.104097 0.063020 9.455831\nZn H C O\n1 10 7 4\ndirect\n0.693751 0.165909 0.820085 Zn\n0.406943 0.342275 0.447643 H\n0.047044 0.595578 0.224385 H\n0.396708 0.258802 0.132338 H\n0.351783 0.844214 0.298557 H\n0.019910 0.188682 0.393771 H\n0.733477 0.346539 0.167934 H\n0.075533 0.064761 0.057689 H\n0.593291 0.631056 0.533545 H\n0.804723 0.785157 0.597248 H\n0.732745 -0.016332 0.356888 H\n0.293201 0.049771 0.668790 C\n0.570703 0.860259 0.556742 C\n0.497645 0.085683 0.419505 C\n0.249771 0.102880 0.328926 C\n0.167770 0.333419 0.194824 C\n0.944021 0.315982 0.102396 C\n0.792413 0.578988 0.981607 C\n0.612722 0.570764 0.896592 O\n0.292595 0.247238 0.749238 O\n0.054731 0.019400 0.671455 O\n0.837392 0.811535 0.973570 O\n",
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"structure_string": "Li4 V6 O12\n1.0\n4.948832 -0.022917 0.653787\n-0.768218 6.495269 -0.797132\n0.032849 -0.080043 6.588369\nLi V O\n4 6 12\ndirect\n-0.000019 0.669869 0.669861 Li\n0.500019 0.169861 0.169870 Li\n-0.000034 0.330122 0.330149 Li\n0.500034 0.830147 0.830121 Li\n0.750009 0.249969 0.749972 V\n0.249993 0.750032 0.250029 V\n0.750002 0.907118 0.407116 V\n0.750002 0.592808 0.092806 V\n0.249998 0.092886 0.592886 V\n0.249997 0.407190 0.907190 V\n0.127421 0.031566 0.313436 O\n0.627420 0.531526 0.813378 O\n0.872585 0.968434 0.686573 O\n0.372574 0.468475 0.186615 O\n0.372578 0.813438 0.531563 O\n0.384754 0.132920 0.867131 O\n0.115253 0.367134 0.632917 O\n0.615254 0.867078 0.132872 O\n0.884739 0.632868 0.367083 O\n0.127425 0.686618 0.968473 O\n0.872580 0.313374 0.031531 O\n0.627415 0.186569 0.468438 O\n",
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"created_at": "2022-09-04T14:38:43.735893Z",
"updated_at": "2022-09-04T14:38:43.735921Z",
"structure_string": "Ba6 Na2 Sb2 O12\n1.0\n7.200651 -0.007917 -0.234166\n-0.241648 7.196600 -0.234166\n-0.007664 -0.007917 7.204453\nBa Na Sb O\n6 2 2 12\ndirect\n0.250000 0.600833 0.899166 Ba\n0.899167 0.249999 0.600833 Ba\n0.600833 0.899166 0.249999 Ba\n0.399167 0.100833 0.749999 Ba\n0.750000 0.399166 0.100833 Ba\n0.100834 0.750000 0.399166 Ba\n0.250000 0.250000 0.250000 Na\n0.750000 0.749999 0.749999 Na\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.499999 Sb\n0.231748 0.417987 0.551174 O\n0.917987 0.731748 0.051174 O\n0.731748 0.051174 0.917986 O\n0.051175 0.917987 0.731747 O\n0.582013 0.448825 0.768251 O\n0.948825 0.082012 0.268251 O\n0.768252 0.582013 0.448824 O\n0.082013 0.268252 0.948824 O\n0.268252 0.948825 0.082012 O\n0.551175 0.231748 0.417986 O\n0.448825 0.768252 0.582012 O\n0.417987 0.551175 0.231747 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Sb",
"O"
],
"chemical_system": "Ba-Na-O-Sb",
"density": 5.8070794929995175,
"density_atomic": 0.05893450885185981,
"volume": 373.2957214473459,
"volume_molar": 10.218360816643944,
"formula_full": "Ba6 Na2 Sb2 O12",
"formula_reduced": "Ba3NaSbO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.3819594554545451,
"spacegroup": 167
}
]
}