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{
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"structure_string": "Li4 Mn4 F14\n1.0\n3.134847 4.343781 0.165748\n-3.134847 4.343781 -0.165748\n-2.200929 0.000000 9.297025\nLi Mn F\n4 4 14\ndirect\n0.188514 0.752669 0.704346 Li\n0.247331 0.811485 0.204346 Li\n0.752669 0.188515 0.795654 Li\n0.811485 0.247331 0.295654 Li\n0.301717 0.292051 0.038508 Mn\n0.292051 0.301717 0.461491 Mn\n0.707949 0.698283 0.538508 Mn\n0.698282 0.707949 0.961491 Mn\n0.598280 0.363319 0.128224 F\n0.953697 0.328551 0.929894 F\n0.162987 0.162988 0.250000 F\n0.490525 0.119940 0.884072 F\n0.636681 0.401720 0.628224 F\n0.363318 0.598281 0.371776 F\n0.401719 0.636681 0.871775 F\n0.837012 0.837012 0.750000 F\n0.046303 0.671449 0.070106 F\n0.880060 0.509475 0.384073 F\n0.119939 0.490525 0.615927 F\n0.328550 0.953697 0.570106 F\n0.509475 0.880060 0.115927 F\n0.671449 0.046303 0.429894 F\n",
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{
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"updated_at": "2022-09-04T14:36:36.777287Z",
"structure_string": "Li4 Ti4 Fe2 O12\n1.0\n5.000869 -0.023857 -0.000000\n-2.533742 4.311544 0.000000\n0.000000 0.000000 10.241536\nLi Ti Fe O\n4 4 2 12\ndirect\n0.152011 0.652010 0.750000 Li\n0.347989 0.847988 0.250000 Li\n0.652011 0.152011 0.750000 Li\n0.847989 0.347988 0.250000 Li\n0.160126 0.839873 0.500000 Ti\n0.339874 0.660125 0.000000 Ti\n0.660126 0.339873 0.000000 Ti\n0.839874 0.160125 0.500000 Ti\n0.000000 0.000000 0.000000 Fe\n0.500000 0.499999 0.500000 Fe\n0.506377 0.162601 0.390745 O\n0.835072 0.835070 0.394405 O\n0.337399 0.993622 0.890745 O\n0.664928 0.664927 0.894405 O\n0.335072 0.335071 0.105596 O\n0.006377 0.662600 0.109255 O\n0.493623 0.837398 0.609255 O\n0.162601 0.506376 0.390745 O\n0.993623 0.337398 0.890745 O\n0.837399 0.493622 0.609255 O\n0.164928 0.164928 0.605596 O\n0.662601 0.006376 0.109255 O\n",
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{
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"updated_at": "2022-09-04T14:36:12.418058Z",
"structure_string": "Re2 P2 Cl18\n1.0\n6.761281 -0.023725 -0.660457\n-1.092931 8.694873 -1.652000\n0.000549 0.054021 9.346337\nRe P Cl\n2 2 18\ndirect\n0.385175 0.370577 0.325930 Re\n0.614826 0.629422 0.674070 Re\n0.049452 0.185635 0.778416 P\n0.950549 0.814364 0.221584 P\n0.628646 0.412610 0.785505 Cl\n0.162338 0.905856 0.122473 Cl\n0.837662 0.094142 0.877526 Cl\n0.735410 0.946299 0.231378 Cl\n0.264590 0.053700 0.768622 Cl\n0.059932 0.804288 0.420967 Cl\n0.940068 0.195711 0.579032 Cl\n0.155532 0.390341 0.889442 Cl\n0.844468 0.609658 0.110558 Cl\n0.720335 0.484690 0.448986 Cl\n0.485664 0.759473 0.876325 Cl\n0.514336 0.240526 0.123675 Cl\n0.946824 0.715331 0.760858 Cl\n0.053176 0.284668 0.239142 Cl\n0.584862 0.840300 0.557964 Cl\n0.415138 0.159699 0.442036 Cl\n0.371354 0.587389 0.214495 Cl\n0.279665 0.515309 0.551014 Cl\n",
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{
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"updated_at": "2022-09-04T14:36:39.961381Z",
"structure_string": "Li4 Mn2 Cr4 O12\n1.0\n4.983046 0.024352 -0.000000\n-2.483107 4.320361 0.000000\n0.000000 0.000000 9.982974\nLi Mn Cr O\n4 2 4 12\ndirect\n0.146800 0.646800 0.750000 Li\n0.353199 0.853199 0.250000 Li\n0.646801 0.146800 0.750000 Li\n0.853200 0.353199 0.250000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.163225 0.836775 0.500000 Cr\n0.336775 0.663225 0.000000 Cr\n0.663225 0.336775 0.000000 Cr\n0.836775 0.163225 0.500000 Cr\n0.504818 0.171141 0.393300 O\n0.823200 0.823199 0.398220 O\n0.328859 0.995182 0.893300 O\n0.676800 0.676800 0.898220 O\n0.323200 0.323199 0.101780 O\n0.004818 0.671141 0.106700 O\n0.495182 0.828859 0.606699 O\n0.171141 0.504818 0.393300 O\n0.995182 0.328859 0.893300 O\n0.828859 0.495181 0.606699 O\n0.176800 0.176800 0.601779 O\n0.671141 0.004818 0.106700 O\n",
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{
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"structure_string": "Re4 Cl10 O8\n1.0\n5.361234 0.034724 0.913612\n1.110679 8.090739 3.385769\n0.159948 0.062308 11.027948\nRe Cl O\n4 10 8\ndirect\n0.211321 0.405616 0.351224 Re\n0.334613 0.893312 0.810415 Re\n0.788678 0.594383 0.648776 Re\n0.665387 0.106687 0.189586 Re\n0.568235 0.109409 0.700734 Cl\n0.979626 0.364142 0.787303 Cl\n0.431764 0.890591 0.299266 Cl\n0.218964 0.928568 0.609456 Cl\n0.020374 0.635857 0.212697 Cl\n0.781036 0.071432 0.390544 Cl\n0.772134 0.373068 0.108657 Cl\n0.583668 0.803350 0.979820 Cl\n0.227866 0.626932 0.891344 Cl\n0.416332 0.196650 0.020180 Cl\n0.479493 0.447414 0.387027 O\n0.983986 0.670280 0.503163 O\n0.702389 0.746288 0.719193 O\n0.073137 0.990524 0.872660 O\n0.297611 0.253712 0.280808 O\n0.926862 0.009476 0.127340 O\n0.016014 0.329720 0.496838 O\n0.520507 0.552586 0.612973 O\n",
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{
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"created_at": "2022-09-04T14:36:17.331854Z",
"updated_at": "2022-09-04T14:36:17.331876Z",
"structure_string": "Ca2 B4 H16\n1.0\n6.681793 0.000000 0.000000\n-0.000000 6.681793 0.000000\n0.000000 0.000000 4.374157\nCa B H\n2 4 16\ndirect\n0.500000 -0.000000 0.022547 Ca\n0.000000 0.500000 0.522547 Ca\n0.684786 0.220521 0.522545 B\n0.315214 0.779478 0.522545 B\n0.220521 0.315214 0.022545 B\n0.779478 0.684786 0.022545 B\n0.489779 0.833908 0.522554 H\n0.510220 0.166092 0.522554 H\n0.841004 0.774324 0.249709 H\n0.158995 0.225675 0.249709 H\n0.225675 0.841004 0.749709 H\n0.774324 0.158995 0.749709 H\n0.840956 0.774297 0.795331 H\n0.774297 0.159043 0.295331 H\n0.225703 0.840956 0.295331 H\n0.166092 0.489779 0.022554 H\n0.597080 0.673651 0.022589 H\n0.402919 0.326348 0.022589 H\n0.326348 0.597080 0.522589 H\n0.673651 0.402919 0.522589 H\n0.159043 0.225703 0.795331 H\n0.833908 0.510220 0.022554 H\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"B",
"H"
],
"chemical_system": "B-Ca-H",
"density": 1.1863889064867865,
"density_atomic": 0.11265287492343304,
"volume": 195.29017803542763,
"volume_molar": 5.345749732612752,
"formula_full": "Ca2 B4 H16",
"formula_reduced": "Ca(BH4)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 3.1655041442424245,
"spacegroup": 84
}
]
}