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"structure_string": "La2 Mg2 Fe2 Cu2 O12\n1.0\n5.174842 0.125048 0.000034\n-0.207746 7.824519 -0.000279\n-0.000040 0.000192 5.355620\nLa Mg Fe Cu O\n2 2 2 2 12\ndirect\n0.989363 0.250566 0.040252 La\n0.489364 0.750569 0.459747 La\n0.533319 0.246471 0.559033 Mg\n0.033318 0.746472 0.940968 Mg\n0.501871 0.502500 0.992693 Fe\n0.001872 0.002500 0.507307 Fe\n0.496676 0.000193 0.004756 Cu\n0.996674 0.500194 0.495242 Cu\n0.769497 0.064292 0.761076 O\n0.269496 0.564293 0.738922 O\n0.427231 0.274566 0.949878 O\n0.927230 0.774566 0.550120 O\n0.697927 0.055878 0.306970 O\n0.139246 0.222649 0.485045 O\n0.680984 0.438406 0.293837 O\n0.180983 0.938406 0.206163 O\n0.263881 0.944476 0.737998 O\n0.639245 0.722649 0.014954 O\n0.197926 0.555878 0.193030 O\n0.763883 0.444475 0.761999 O\n",
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"structure_string": "La2 Fe1 As2 Ru1 O2\n1.0\n4.076371 0.000000 0.000000\n0.000000 4.076371 0.000000\n-0.000000 -0.000000 8.603434\nLa Fe As Ru O\n2 1 2 1 2\ndirect\n0.500000 0.000000 0.857224 La\n0.000000 0.500000 0.142775 La\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.350852 As\n0.000000 0.500000 0.649148 As\n0.000000 0.000000 0.500000 Ru\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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"created_at": "2022-09-04T14:35:45.972517Z",
"updated_at": "2022-09-04T14:35:45.972539Z",
"structure_string": "K8 Te2 P8 H20 O40\n1.0\n4.782786 5.686005 -0.763279\n-4.782786 5.686005 0.763279\n0.087978 -0.000000 16.919907\nK Te P H O\n8 2 8 20 40\ndirect\n0.076500 0.076500 0.250000 K\n0.923501 0.923501 0.750000 K\n0.204906 0.547647 0.930816 K\n0.547647 0.204906 0.569184 K\n0.795095 0.452354 0.069184 K\n0.452354 0.795095 0.430816 K\n0.290060 0.290059 0.750000 K\n0.709941 0.709941 0.250000 K\n0.000000 -0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.645054 0.233624 0.263902 P\n0.233624 0.645054 0.236098 P\n0.354947 0.766377 0.736098 P\n0.766377 0.354947 0.763902 P\n0.348401 0.365211 0.133326 P\n0.365211 0.348401 0.366674 P\n0.651600 0.634790 0.866674 P\n0.634790 0.651600 0.633326 P\n0.790233 0.569773 0.475449 H\n0.569773 0.790232 0.024551 H\n0.209768 0.430227 0.524552 H\n0.430228 0.209768 0.975449 H\n0.896175 0.450581 0.419113 H\n0.450581 0.896175 0.080887 H\n0.103826 0.549420 0.580887 H\n0.549420 0.103826 0.919113 H\n0.001885 0.735037 0.424080 H\n0.735037 0.001885 0.075920 H\n0.187959 0.130011 0.097302 H\n0.264964 0.998115 0.924080 H\n0.734083 0.024087 0.401862 H\n0.024087 0.734083 0.098138 H\n0.265918 0.975914 0.598138 H\n0.975914 0.265918 0.901862 H\n0.869989 0.812042 0.597302 H\n0.812042 0.869989 0.902698 H\n0.130012 0.187959 0.402698 H\n0.998116 0.264964 0.575920 H\n0.842803 0.676048 0.869666 O\n0.323953 0.157198 0.369666 O\n0.157198 0.323953 0.130334 O\n0.442353 0.365224 0.059618 O\n0.557648 0.634777 0.940382 O\n0.365224 0.442353 0.440382 O\n0.676048 0.842803 0.630334 O\n0.634777 0.557648 0.559618 O\n0.956903 0.279153 0.802348 O\n0.653750 0.233938 0.724067 O\n0.043098 0.720848 0.197652 O\n0.720848 0.043098 0.302348 O\n0.233939 0.653750 0.775933 O\n0.766062 0.346251 0.224067 O\n0.346251 0.766062 0.275933 O\n0.421457 0.157699 0.923911 O\n0.157699 0.421457 0.576089 O\n0.279153 0.956903 0.697652 O\n0.443578 0.643502 0.669993 O\n0.207378 0.003216 0.079698 O\n0.556423 0.356498 0.330007 O\n0.578544 0.842302 0.076089 O\n0.003216 0.207378 0.420302 O\n0.792623 0.996785 0.920302 O\n0.996785 0.792623 0.579698 O\n0.994249 0.257868 0.962164 O\n0.257868 0.994249 0.537836 O\n0.005752 0.742133 0.037836 O\n0.742133 0.005752 0.462164 O\n0.165840 0.921728 0.922253 O\n0.921728 0.165840 0.577748 O\n0.834161 0.078273 0.077748 O\n0.078273 0.834161 0.422253 O\n0.466818 0.215874 0.203948 O\n0.215874 0.466818 0.296052 O\n0.533183 0.784127 0.796052 O\n0.784127 0.533183 0.703948 O\n0.356499 0.556423 0.169993 O\n0.643502 0.443578 0.830008 O\n0.842302 0.578544 0.423911 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"K",
"Te",
"P",
"H",
"O"
],
"chemical_system": "H-K-O-P-Te",
"density": 2.660927047209981,
"density_atomic": 0.08468728627457678,
"volume": 921.0355347449088,
"volume_molar": 7.1110328656355275,
"formula_full": "K8 Te2 P8 H20 O40",
"formula_reduced": "K4TeP4(HO2)10",
"formula_anonymous": "AB4C4D10E20",
"energy_above_hull": 2.717407994017094,
"spacegroup": 15
}
]
}