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"structure_string": "Na8 Ge4 Se10\n1.0\n7.060311 -0.017385 -0.005334\n1.146499 8.036302 0.009734\n3.497065 2.556672 9.804119\nNa Ge Se\n8 4 10\ndirect\n0.204156 -0.000171 0.592400 Na\n0.795844 0.000170 0.407601 Na\n0.912017 0.520033 0.685342 Na\n0.087983 0.479966 0.314658 Na\n0.500000 0.499999 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.272645 0.490624 0.896321 Na\n0.727356 0.509375 0.103680 Na\n0.617828 0.840974 0.832688 Ge\n0.382173 0.159025 0.167312 Ge\n0.425718 0.842798 0.230517 Ge\n0.574282 0.157200 0.769483 Ge\n0.253749 0.246403 0.744217 Se\n0.054752 0.245785 0.154228 Se\n0.945249 0.754214 0.845772 Se\n0.647581 0.259118 0.947416 Se\n0.352419 0.740881 0.052584 Se\n0.839318 0.252006 0.568397 Se\n0.160683 0.747993 0.431603 Se\n0.537522 0.744877 0.668939 Se\n0.462479 0.255122 0.331062 Se\n0.746251 0.753596 0.255783 Se\n",
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"structure_string": "K2 Ga2 As4 O14\n1.0\n6.347000 -0.009358 -0.016056\n-1.534096 6.239865 0.043301\n-2.011834 -1.399257 7.849216\nK Ga As O\n2 2 4 14\ndirect\n0.000000 0.500000 0.500000 K\n-0.000000 0.500000 -0.000000 K\n0.378262 0.196976 0.721980 Ga\n0.621738 0.803023 0.278019 Ga\n0.830290 0.037330 0.691236 As\n0.483071 0.746831 0.835184 As\n0.169710 0.962670 0.308764 As\n0.516929 0.253169 0.164815 As\n0.095772 0.206378 0.781774 O\n0.797280 0.844120 0.524381 O\n0.202720 0.155880 0.475619 O\n0.431721 0.507198 0.706462 O\n0.439748 0.728813 0.029650 O\n0.333166 0.786129 0.335945 O\n0.568279 0.492802 0.293538 O\n0.691659 0.119924 0.277580 O\n0.904228 0.793622 0.218226 O\n0.560252 0.271187 0.970350 O\n0.308341 0.880076 0.722420 O\n0.226975 0.109089 0.139855 O\n0.773025 0.890911 0.860145 O\n0.666834 0.213870 0.664054 O\n",
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"structure_string": "Sm4 Ti4 O14\n1.0\n6.297702 -0.000000 3.635979\n2.099234 5.937529 3.635979\n0.000000 0.000000 7.271959\nSm Ti O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Sm\n-0.000000 0.500000 0.500000 Sm\n0.500000 -0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 Ti\n-0.000000 -0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n-0.000000 0.500000 0.000000 Ti\n0.077068 0.672932 0.077069 O\n0.672932 0.077068 0.672932 O\n0.672932 0.077068 0.077068 O\n0.624999 0.625000 0.625000 O\n0.922931 0.327068 0.327069 O\n0.327068 0.922932 0.327069 O\n0.327068 0.327068 0.922932 O\n0.922931 0.922932 0.327069 O\n0.922931 0.327068 0.922932 O\n0.077068 0.672932 0.672932 O\n0.327068 0.922932 0.922932 O\n0.375000 0.375000 0.375000 O\n0.672931 0.672932 0.077069 O\n0.077068 0.077068 0.672932 O\n",
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"structure_string": "Ca8 Pd2 O12\n1.0\n6.557764 0.000368 -0.063310\n-0.063927 6.557453 -0.063310\n0.000364 0.000368 6.558070\nCa Pd O\n8 2 12\ndirect\n0.616552 0.883447 0.250000 Ca\n0.249999 0.616553 0.883447 Ca\n0.883446 0.250000 0.616553 Ca\n0.383447 0.116553 0.750000 Ca\n0.749999 0.383447 0.116553 Ca\n0.116552 0.750000 0.383447 Ca\n0.749999 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.499999 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.071049 0.297454 0.945597 O\n0.797453 0.571049 0.445597 O\n0.554402 0.202546 0.428951 O\n0.428950 0.554403 0.202546 O\n0.202546 0.428951 0.554403 O\n0.702545 0.054403 0.928951 O\n0.928950 0.702546 0.054403 O\n0.054402 0.928950 0.702546 O\n0.445596 0.797454 0.571049 O\n0.571048 0.445598 0.797454 O\n0.945596 0.071050 0.297454 O\n0.297453 0.945597 0.071049 O\n",
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"structure_string": "K2 Nb2 P2 C2 O14\n1.0\n0.000000 5.026185 -0.418843\n6.456167 0.000000 0.000000\n0.000000 0.626951 -9.694182\nK Nb P C O\n2 2 2 2 14\ndirect\n0.903961 0.651655 0.157768 K\n0.096039 0.151655 0.842231 K\n0.266966 0.226104 0.329299 Nb\n0.733035 0.726104 0.670701 Nb\n0.325088 0.728766 0.433844 P\n0.674913 0.228766 0.566155 P\n0.477186 0.244404 0.072964 C\n0.522815 0.744404 0.927035 C\n0.383432 0.748255 0.821300 O\n0.719623 0.419362 0.658979 O\n0.725554 0.038872 0.656713 O\n0.127958 0.733226 0.569156 O\n0.383945 0.227525 0.536569 O\n0.616056 0.727525 0.463430 O\n0.616569 0.248255 0.178699 O\n0.274447 0.538872 0.343287 O\n0.280378 0.919363 0.341020 O\n0.788833 0.741764 0.880648 O\n0.211168 0.241764 0.119352 O\n0.427561 0.742219 0.051767 O\n0.872043 0.233226 0.430843 O\n0.572440 0.242219 -0.051767 O\n",
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"created_at": "2022-09-04T14:38:08.436064Z",
"updated_at": "2022-09-04T14:38:08.436092Z",
"structure_string": "Li4 Ni2 C4 O12\n1.0\n5.099380 -0.001468 0.001677\n-2.507786 5.464775 0.012254\n-0.002523 -0.018636 7.848949\nLi Ni C O\n4 2 4 12\ndirect\n0.691409 0.315479 0.057543 Li\n0.815031 0.193154 0.557555 Li\n0.191361 0.815458 0.442203 Li\n0.315004 0.693096 0.942235 Li\n0.503207 0.504317 0.499884 Ni\n0.003208 0.004306 -0.000116 Ni\n0.277568 0.126737 0.735135 C\n0.228857 0.381869 0.235133 C\n0.777561 0.626731 0.764625 C\n0.728824 0.881865 0.264621 C\n0.907641 0.655105 0.910132 O\n0.598733 0.853477 0.410128 O\n0.896149 0.598283 0.624518 O\n0.519628 0.615909 0.753311 O\n0.486796 0.392706 0.246448 O\n0.019629 0.115907 0.746455 O\n0.098785 0.353506 0.089622 O\n0.407656 0.155119 0.589626 O\n0.396154 0.098290 0.875243 O\n0.610241 0.910312 0.124513 O\n0.110249 0.410296 0.375238 O\n0.986772 0.892710 0.253303 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Ni",
"C",
"O"
],
"chemical_system": "C-Li-Ni-O",
"density": 2.924648895035783,
"density_atomic": 0.1005949953483693,
"volume": 218.69875259511738,
"volume_molar": 5.986521237110056,
"formula_full": "Li4 Ni2 C4 O12",
"formula_reduced": "Li2Ni(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 3.040050309090909,
"spacegroup": 14
}
]
}