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{
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"structure_string": "Tl1 Co2 Se2\n1.0\n3.712389 0.000000 -1.014611\n-0.277297 3.702019 -1.014611\n-0.004337 -0.004674 7.283122\nTl Co Se\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.249999 0.750001 0.500000 Co\n0.750000 0.250001 0.500000 Co\n0.650923 0.650925 0.301848 Se\n0.349075 0.349077 0.698152 Se\n",
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{
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"structure_string": "K8 P8 H8 O28\n1.0\n11.259768 0.062741 1.105393\n1.098459 7.699045 0.331774\n0.015304 0.145022 8.283445\nK P H O\n8 8 8 28\ndirect\n0.930068 0.383603 0.710326 K\n0.069932 0.616396 0.289673 K\n0.049828 0.817139 0.756489 K\n0.950172 0.182860 0.243510 K\n0.560841 0.210516 0.570728 K\n0.439159 0.789483 0.429270 K\n0.566407 0.651252 0.815006 K\n0.433594 0.348747 0.184993 K\n0.700844 0.978752 0.207016 P\n0.299156 0.021247 0.792982 P\n0.715918 0.490058 0.377469 P\n0.284082 0.509941 0.622530 P\n0.780929 0.804964 0.517263 P\n0.187455 0.352379 0.940318 P\n0.219071 0.195035 0.482735 P\n0.812545 0.647620 0.059680 P\n0.460697 0.835814 0.103136 H\n0.349185 0.775437 0.038147 H\n0.650816 0.224562 0.961852 H\n0.539303 0.164185 0.896863 H\n0.838410 0.077589 0.908898 H\n0.194631 0.972227 0.259480 H\n0.805370 0.027772 0.740519 H\n0.161590 0.922410 0.091100 H\n0.070361 0.284579 0.967358 O\n0.132123 0.925016 0.207330 O\n0.867877 0.074983 0.792669 O\n0.756972 0.113032 0.100092 O\n0.243028 0.886967 0.899907 O\n0.575037 0.024979 0.282883 O\n0.424963 0.975020 0.717116 O\n0.596704 0.479005 0.319323 O\n0.403296 0.520994 0.680676 O\n0.775403 0.344423 0.480450 O\n0.224597 0.655577 0.519548 O\n0.929640 0.715420 0.032640 O\n0.769422 0.545343 0.937128 O\n0.691202 0.669916 0.479411 O\n0.903317 0.712636 0.544907 O\n0.096683 0.287363 0.455092 O\n0.709550 0.918747 0.642393 O\n0.290450 0.081252 0.357605 O\n0.795191 0.914830 0.342733 O\n0.204809 0.085169 0.657266 O\n0.701425 0.803986 0.108320 O\n0.298575 0.196013 0.891679 O\n0.817609 0.533493 0.234480 O\n0.182391 0.466506 0.765519 O\n0.579127 0.266409 0.902565 O\n0.308798 0.330083 0.520588 O\n0.230578 0.454656 0.062870 O\n0.420873 0.733590 0.097433 O\n",
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"created_at": "2022-09-04T14:36:20.030053Z",
"updated_at": "2022-09-04T14:36:20.030080Z",
"structure_string": "Be2 Cr1 Fe1\n1.0\n2.684664 0.000000 0.000000\n0.000000 2.684664 0.000000\n0.000000 0.000000 5.286438\nBe Cr Fe\n2 1 1\ndirect\n0.000000 0.000000 0.009622 Be\n0.499999 0.499999 0.225473 Be\n0.000000 0.000000 0.511548 Cr\n0.499999 0.499999 0.753357 Fe\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Cr",
"Fe"
],
"chemical_system": "Be-Cr-Fe",
"density": 5.4854550064633845,
"density_atomic": 0.10498251432334169,
"volume": 38.10158316155555,
"volume_molar": 5.736327424443333,
"formula_full": "Be2 Cr1 Fe1",
"formula_reduced": "Be2CrFe",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.952306275,
"spacegroup": 99
}
]
}