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{
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{
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"structure_string": "Ti18 Fe4 B16 Ru36\n1.0\n17.595783 0.000000 0.000000\n0.000000 17.595783 0.000000\n0.000000 0.000000 2.996992\nTi Fe B Ru\n18 4 16 36\ndirect\n0.188018 0.964236 0.500000 Ti\n0.964236 0.811982 0.500000 Ti\n0.804098 0.304098 0.500000 Ti\n0.304098 0.195902 0.500000 Ti\n0.311982 0.464236 0.500000 Ti\n0.035764 0.188018 0.500000 Ti\n0.195902 0.695902 0.500000 Ti\n0.695902 0.804098 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.688018 0.535764 0.500000 Ti\n0.828411 0.671589 0.500000 Ti\n0.328411 0.828411 0.500000 Ti\n0.671589 0.171589 0.500000 Ti\n0.464236 0.688018 0.500000 Ti\n0.811982 0.035764 0.500000 Ti\n0.535764 0.311982 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.171589 0.328411 0.500000 Ti\n0.951884 0.548116 0.500000 Fe\n0.548116 0.048116 0.500000 Fe\n0.048116 0.451884 0.500000 Fe\n0.451884 0.951884 0.500000 Fe\n0.335315 0.037169 0.500000 B\n0.835315 0.462831 0.500000 B\n0.621033 0.669517 0.500000 B\n0.664685 0.962831 0.500000 B\n0.669517 0.378967 0.500000 B\n0.830483 0.878967 0.500000 B\n0.962831 0.335315 0.500000 B\n0.878967 0.169517 0.500000 B\n0.121033 0.830483 0.500000 B\n0.378967 0.330483 0.500000 B\n0.537169 0.835315 0.500000 B\n0.169517 0.121033 0.500000 B\n0.462831 0.164685 0.500000 B\n0.330483 0.621033 0.500000 B\n0.164685 0.537169 0.500000 B\n0.037169 0.664685 0.500000 B\n0.329872 0.948423 0.000000 Ru\n0.831257 0.789287 0.000000 Ru\n0.430769 0.402070 0.000000 Ru\n0.069231 0.902070 0.000000 Ru\n0.170128 0.448423 0.000000 Ru\n0.670128 0.051577 0.000000 Ru\n0.789287 0.168743 0.000000 Ru\n0.448423 0.829872 0.000000 Ru\n0.580502 0.754210 0.000000 Ru\n0.254210 0.080502 0.000000 Ru\n0.930769 0.097930 0.000000 Ru\n0.902070 0.930769 0.000000 Ru\n0.331257 0.710713 0.000000 Ru\n0.948423 0.670128 0.000000 Ru\n0.417328 0.082672 0.000000 Ru\n0.097930 0.069231 0.000000 Ru\n0.829872 0.551577 0.000000 Ru\n0.551577 0.170128 0.000000 Ru\n0.745790 0.919498 0.000000 Ru\n0.082672 0.582672 0.000000 Ru\n0.080502 0.745790 0.000000 Ru\n0.917328 0.417328 0.000000 Ru\n0.419498 0.245790 0.000000 Ru\n0.754210 0.419498 0.000000 Ru\n0.919498 0.254210 0.000000 Ru\n0.210713 0.831257 0.000000 Ru\n0.289287 0.331257 0.000000 Ru\n0.168743 0.210713 0.000000 Ru\n0.402070 0.569231 0.000000 Ru\n0.710713 0.668743 0.000000 Ru\n0.597930 0.430769 0.000000 Ru\n0.569231 0.597930 0.000000 Ru\n0.245790 0.580502 0.000000 Ru\n0.668743 0.289287 0.000000 Ru\n0.582672 0.917328 0.000000 Ru\n0.051577 0.329872 0.000000 Ru\n",
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{
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{
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"structure_string": "Er4 Ga18 Co6\n1.0\n3.678071 -6.344381 0.000000\n3.678071 6.344381 0.000000\n0.000000 0.000000 9.357876\nEr Ga Co\n4 18 6\ndirect\n0.502964 0.831166 0.750000 Er\n0.497036 0.168834 0.250000 Er\n0.168834 0.497036 0.250000 Er\n0.831166 0.502964 0.750000 Er\n0.163367 0.948357 0.750000 Ga\n0.836633 0.051643 0.250000 Ga\n0.051643 0.836633 0.250000 Ga\n0.948357 0.163367 0.750000 Ga\n0.620392 0.620392 0.250000 Ga\n0.379608 0.379608 0.750000 Ga\n0.166700 0.166700 0.059099 Ga\n0.833300 0.833300 0.559099 Ga\n0.833300 0.833300 0.940901 Ga\n0.166700 0.166700 0.440901 Ga\n0.499497 0.834297 0.073262 Ga\n0.500503 0.165703 0.573262 Ga\n0.165703 0.500503 0.926738 Ga\n0.834297 0.499497 0.426738 Ga\n0.500503 0.165703 0.926738 Ga\n0.499497 0.834297 0.426738 Ga\n0.834297 0.499497 0.073262 Ga\n0.165703 0.500503 0.573262 Ga\n0.171186 0.828814 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.828814 0.171186 0.500000 Co\n0.828814 0.171186 0.000000 Co\n0.171186 0.828814 0.500000 Co\n",
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{
"id": "mp-766957",
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"structure_string": "Fe4 B4 P8 H20 N4 O36\n1.0\n8.390516 0.000000 0.000000\n0.000000 9.473411 0.000000\n0.000000 2.080396 9.577578\nFe B P H N O\n4 4 8 20 4 36\ndirect\n0.346494 0.788137 0.930619 Fe\n0.153506 0.788137 0.430619 Fe\n0.846494 0.211863 0.569381 Fe\n0.653506 0.211863 0.069381 Fe\n0.937550 0.667611 0.691564 B\n0.562450 0.667611 0.191564 B\n0.437550 0.332389 0.808436 B\n0.062450 0.332389 0.308436 B\n0.062411 0.924491 0.705118 P\n0.437589 0.924491 0.205118 P\n0.257123 0.578142 0.716341 P\n0.242877 0.578142 0.216341 P\n0.757123 0.421858 0.783659 P\n0.742877 0.421858 0.283659 P\n0.562411 0.075509 0.794882 P\n0.937589 0.075509 0.294882 P\n0.686366 0.887845 0.521545 H\n0.554193 0.845191 0.653921 H\n0.501310 0.829541 0.489129 H\n0.813634 0.887845 0.021545 H\n0.945807 0.845191 0.153921 H\n0.635050 0.714816 0.584389 H\n0.998690 0.829541 0.989129 H\n0.864950 0.714816 0.084389 H\n0.917462 0.600209 0.503464 H\n0.582538 0.600209 0.003464 H\n0.417462 0.399791 0.996536 H\n0.082538 0.399791 0.496536 H\n0.135050 0.285184 0.915611 H\n0.001310 0.170459 0.010871 H\n0.364950 0.285184 0.415611 H\n0.054193 0.154809 0.846079 H\n0.186366 0.112155 0.978455 H\n0.498690 0.170459 0.510871 H\n0.445807 0.154809 0.346079 H\n0.313634 0.112155 0.478455 H\n0.593899 0.819210 0.561228 N\n0.906101 0.819210 0.061228 N\n0.093899 0.180790 0.938772 N\n0.406101 0.180790 0.438772 N\n0.494174 0.923188 0.805729 O\n0.153128 0.887506 0.845964 O\n0.165757 0.911434 0.578438 O\n0.005826 0.923188 0.305729 O\n0.918834 0.813936 0.718786 O\n0.346872 0.887506 0.345964 O\n0.334243 0.911434 0.078438 O\n0.581166 0.813936 0.218786 O\n0.370496 0.655191 0.799074 O\n0.947457 0.686810 0.536415 O\n0.079510 0.591605 0.762204 O\n0.790240 0.589244 0.742477 O\n0.276396 0.629178 0.558257 O\n0.129504 0.655191 0.299074 O\n0.552543 0.686810 0.036415 O\n0.420490 0.591605 0.262204 O\n0.709760 0.589244 0.242477 O\n0.223604 0.629178 0.058257 O\n0.776396 0.370822 0.941743 O\n0.290240 0.410756 0.757523 O\n0.579510 0.408395 0.737796 O\n0.447457 0.313190 0.963585 O\n0.870496 0.344809 0.700926 O\n0.723604 0.370822 0.441743 O\n0.209760 0.410756 0.257523 O\n0.920490 0.408395 0.237796 O\n0.052543 0.313190 0.463585 O\n0.629504 0.344809 0.200926 O\n0.418834 0.186064 0.781214 O\n0.665757 0.088566 0.921562 O\n0.653128 0.112494 0.654036 O\n0.081166 0.186064 0.281214 O\n0.994174 0.076812 0.694271 O\n0.834243 0.088566 0.421562 O\n0.846872 0.112494 0.154036 O\n0.505826 0.076812 0.194271 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:39:10.337758Z",
"structure_string": "Sr2 Cu1 W1 O6\n1.0\n-2.727943 2.727943 4.362519\n2.727943 -2.727943 4.362519\n2.727943 2.727943 -4.362519\nSr Cu W O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Sr\n0.750000 0.250000 0.500000 Sr\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 W\n0.300544 0.193435 0.493978 O\n0.699456 0.806565 0.506022 O\n0.193435 0.699456 0.892891 O\n0.806565 0.300544 0.107109 O\n0.224842 0.224842 0.000000 O\n0.775158 0.775158 0.000000 O\n",
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],
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{
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},
{
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"created_at": "2022-09-04T14:39:06.665869Z",
"structure_string": "Li4 B4 Ir4\n1.0\n0.000000 4.614286 5.257841\n3.094645 0.000000 5.257841\n3.094645 4.614286 0.000000\nLi B Ir\n4 4 4\ndirect\n0.125000 0.625000 0.625000 Li\n0.625000 0.625000 0.625000 Li\n0.625000 0.625000 0.125000 Li\n0.625000 0.125000 0.625000 Li\n0.426317 0.073683 0.426317 B\n0.176317 0.823683 0.176317 B\n0.073683 0.426317 0.073683 B\n0.823683 0.176317 0.823683 B\n0.383108 0.383108 0.116892 Ir\n0.866892 0.866892 0.133108 Ir\n0.133108 0.133108 0.866892 Ir\n0.116892 0.116892 0.383108 Ir\n",
"nsites": 12,
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],
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"density": 9.287770568520017,
"density_atomic": 0.07991502802252964,
"volume": 150.15949186199322,
"volume_molar": 7.535679970358314,
"formula_full": "Li4 B4 Ir4",
"formula_reduced": "LiBIr",
"formula_anonymous": "ABC",
"energy": -75.87292798,
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}
]
}