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"structure_string": "Mg2 B4 H16\n1.0\n0.000000 5.334863 -0.000317\n4.306030 0.000000 0.000000\n0.000000 -0.000563 -8.451117\nMg B H\n2 4 16\ndirect\n0.716304 0.000000 0.995663 Mg\n0.283694 0.000000 0.495661 Mg\n0.055302 0.500000 0.523075 B\n0.944698 0.500000 0.023077 B\n0.472880 0.000000 0.753797 B\n0.527118 0.000000 0.253795 B\n0.475449 0.759588 0.323808 H\n0.524552 0.240413 0.823809 H\n0.524552 0.759587 0.823809 H\n0.475449 0.240412 0.323808 H\n0.244895 0.000000 0.736605 H\n0.755103 0.000000 0.236604 H\n0.404421 0.000000 0.129997 H\n0.996599 0.278165 0.936751 H\n0.003402 0.721836 0.436747 H\n0.932974 0.500000 0.643012 H\n0.996599 0.721835 0.936751 H\n0.003402 0.278164 0.436747 H\n0.718114 0.500000 0.055960 H\n0.281887 0.500000 0.555958 H\n0.595573 0.000000 0.629999 H\n0.067029 0.500000 0.143014 H\n",
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"structure_string": "Li2 Sc2 P4 O14\n1.0\n4.932943 -0.045526 0.000000\n-2.424768 6.673342 0.000000\n0.000000 0.000000 8.373817\nLi Sc P O\n2 2 4 14\ndirect\n0.813368 0.334109 0.358166 Li\n0.186630 0.665891 0.858167 Li\n0.779280 0.265577 0.000628 Sc\n0.220719 0.734423 0.500628 Sc\n0.593497 0.469178 0.679260 P\n0.193074 0.074637 0.786210 P\n0.806925 0.925362 0.286210 P\n0.406501 0.530821 0.179260 P\n0.388037 0.236136 0.656509 O\n0.925528 0.125550 0.821443 O\n0.373508 0.082012 0.936077 O\n0.242262 0.514330 0.337249 O\n0.626490 0.917987 0.436077 O\n0.757737 0.485670 0.837249 O\n0.074471 0.874449 0.321443 O\n0.128351 0.872685 0.701712 O\n0.871647 0.127314 0.201712 O\n0.397650 0.594839 0.680935 O\n0.203916 0.491286 0.034813 O\n0.796083 0.508713 0.534813 O\n0.611962 0.763863 0.156509 O\n0.602349 0.405160 0.180935 O\n",
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"structure_string": "Na4 Cr4 O14\n1.0\n6.909867 0.128626 -2.570461\n-1.940409 4.803607 4.676295\n2.002915 -4.798810 4.609378\nNa Cr O\n4 4 14\ndirect\n0.676975 0.940049 0.622931 Na\n0.323025 0.059951 0.377068 Na\n0.250618 0.365075 0.841270 Na\n0.749382 0.634925 0.158729 Na\n0.199966 0.825188 0.869609 Cr\n0.800035 0.174813 0.130390 Cr\n0.760855 0.507748 0.656134 Cr\n0.239145 0.492253 0.343865 Cr\n0.208898 0.323806 0.503013 O\n0.791102 0.676195 0.496986 O\n0.374909 0.456240 0.169057 O\n0.625092 0.543760 0.830942 O\n0.353422 0.746678 0.441905 O\n0.646578 0.253323 0.558094 O\n0.236798 0.021472 0.741211 O\n0.122826 0.865572 0.086339 O\n0.763203 0.978528 0.258788 O\n0.003591 0.568699 0.753843 O\n0.596887 0.208229 0.122750 O\n0.403113 0.791771 0.877249 O\n0.877174 0.134429 0.913660 O\n-0.003592 0.431301 0.246156 O\n",
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"structure_string": "Sc10 In8 Rh4\n1.0\n3.348381 0.000000 0.000000\n0.000000 7.678378 -0.000000\n0.000000 -0.000000 17.563295\nSc In Rh\n10 8 4\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n0.000000 0.744439 0.779119 Sc\n0.000000 0.255561 0.220881 Sc\n0.000000 0.244439 0.720881 Sc\n0.000000 0.755561 0.279119 Sc\n0.000000 0.875670 0.586056 Sc\n0.000000 0.124330 0.413943 Sc\n0.000000 0.375670 0.913943 Sc\n0.000000 0.624330 0.086057 Sc\n0.500000 0.068534 0.851394 In\n0.500000 0.931466 0.148606 In\n0.500000 0.702824 0.934238 In\n0.500000 0.297176 0.065762 In\n0.500000 0.202824 0.565762 In\n0.500000 0.568534 0.648605 In\n0.500000 0.431466 0.351394 In\n0.500000 0.797176 0.434238 In\n0.500000 0.537541 0.194601 Rh\n0.500000 0.462459 0.805399 Rh\n0.500000 0.037541 0.305399 Rh\n0.500000 0.962459 0.694601 Rh\n",
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"structure_string": "Li3 Mn5 Cr2 O12\n1.0\n5.003058 0.100319 -0.101636\n2.495485 4.337421 0.101636\n-0.817917 1.382053 9.703920\nLi Mn Cr O\n3 5 2 12\ndirect\n0.330741 0.827592 0.989494 Li\n0.827593 0.330741 0.510506 Li\n0.924019 0.924020 0.750000 Li\n0.064698 0.064698 0.250000 Mn\n0.415087 0.415087 0.250000 Mn\n0.577946 0.577946 0.750000 Mn\n0.507734 0.010840 0.511307 Mn\n0.010840 0.507733 0.988693 Mn\n0.255257 0.255257 0.750000 Cr\n0.764145 0.764146 0.250000 Cr\n0.709266 0.465349 0.144847 O\n0.612811 0.853326 0.864130 O\n0.465348 0.709266 0.355153 O\n0.779452 0.044821 0.374128 O\n0.232485 0.963982 0.635139 O\n0.131809 0.358991 0.360356 O\n0.298031 0.542850 0.860299 O\n0.358992 0.131810 0.139644 O\n0.044821 0.779452 0.125872 O\n0.963983 0.232486 0.864861 O\n0.542850 0.298031 0.639701 O\n0.853326 0.612812 0.635870 O\n",
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"created_at": "2022-09-04T14:35:42.655604Z",
"updated_at": "2022-09-04T14:35:42.655615Z",
"structure_string": "Tm6 Ta2 O14\n1.0\n5.217870 3.623155 0.000000\n-5.217870 3.623155 0.000000\n0.000000 -0.000000 7.404981\nTm Ta O\n6 2 14\ndirect\n0.056983 0.516345 0.250000 Tm\n0.483653 0.943016 0.750000 Tm\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.943016 0.483653 0.750000 Tm\n0.516345 0.056983 0.250000 Tm\n0.499999 0.499999 0.000000 Ta\n0.499999 0.499999 0.500000 Ta\n0.825966 0.564491 0.462063 O\n0.435508 0.174032 0.962063 O\n0.435508 0.174032 0.537937 O\n0.825966 0.564491 0.037937 O\n0.412091 0.412091 0.250000 O\n0.587907 0.587907 0.750000 O\n0.564491 0.825966 0.037937 O\n0.174032 0.435508 0.962063 O\n0.564491 0.825966 0.462063 O\n0.845531 0.111332 0.750000 O\n0.111332 0.845531 0.750000 O\n0.154467 0.888666 0.250000 O\n0.174032 0.435508 0.537937 O\n0.888666 0.154467 0.250000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tm",
"Ta",
"O"
],
"chemical_system": "O-Ta-Tm",
"density": 9.486308093591598,
"density_atomic": 0.07857575600103216,
"volume": 279.98457946381086,
"volume_molar": 7.664120673456702,
"formula_full": "Tm6 Ta2 O14",
"formula_reduced": "Tm3TaO7",
"formula_anonymous": "AB3C7",
"energy_above_hull": 2.705450586363636,
"spacegroup": 63
}
]
}