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{
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{
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{
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"structure_string": "Lu4 Cr4 O12\n1.0\n5.211401 0.000000 0.000000\n0.000000 5.563408 0.000000\n0.000000 0.000000 7.575313\nLu Cr O\n4 4 12\ndirect\n0.022737 0.927292 0.750000 Lu\n0.477263 0.427292 0.750000 Lu\n0.522737 0.572708 0.250000 Lu\n0.977263 0.072708 0.250000 Lu\n0.000000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.125806 0.450346 0.250000 O\n0.187895 0.193595 0.563595 O\n0.187895 0.193595 0.936405 O\n0.312105 0.693595 0.563595 O\n0.312105 0.693595 0.936405 O\n0.374194 0.950346 0.250000 O\n0.625806 0.049654 0.750000 O\n0.687895 0.306405 0.063595 O\n0.687895 0.306405 0.436405 O\n0.812105 0.806405 0.063595 O\n0.812105 0.806405 0.436405 O\n0.874194 0.549654 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:46:58.075695Z",
"structure_string": "Na2 Li1 Gd1 Cl6\n1.0\n0.000000 5.165385 5.165385\n5.165385 0.000000 5.165385\n5.165385 5.165385 0.000000\nNa Li Gd Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Gd\n0.744135 0.255865 0.255865 Cl\n0.255865 0.255865 0.744135 Cl\n0.255865 0.744135 0.744135 Cl\n0.255865 0.744135 0.255865 Cl\n0.744135 0.255865 0.744135 Cl\n0.744135 0.744135 0.255865 Cl\n",
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{
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"structure_string": "Li6 Fe9 Co1 O20\n1.0\n2.965502 0.000000 0.000000\n0.000000 6.042315 0.000000\n0.000000 2.661343 20.964205\nLi Fe Co O\n6 9 1 20\ndirect\n0.000000 0.606502 0.806684 Li\n0.500000 0.380639 0.693050 Li\n0.500000 0.003530 0.499645 Li\n0.500000 0.609660 0.306284 Li\n0.000000 0.388844 0.192664 Li\n0.000000 0.999665 0.000668 Li\n0.500000 0.301428 0.900325 Fe\n0.000000 0.081996 0.805270 Fe\n0.500000 0.913860 0.697827 Fe\n0.000000 0.702320 0.600433 Fe\n0.500000 0.499319 0.500434 Fe\n0.000000 0.301730 0.399592 Fe\n0.500000 0.084933 0.302282 Fe\n0.000000 0.912292 0.195402 Fe\n0.000000 0.503090 0.999855 Fe\n0.500000 0.700029 0.099307 Co\n0.500000 0.272945 0.991283 O\n0.000000 0.509358 0.902748 O\n0.000000 0.093252 0.900255 O\n0.500000 0.860234 0.795325 O\n0.500000 0.325292 0.809740 O\n0.000000 0.672589 0.693519 O\n0.000000 0.136109 0.707843 O\n0.500000 0.920147 0.601417 O\n0.500000 0.484272 0.597487 O\n0.000000 0.730834 0.507819 O\n0.000000 0.273305 0.494147 O\n0.500000 0.519279 0.403287 O\n0.500000 0.084782 0.398801 O\n0.000000 0.861571 0.292708 O\n0.000000 0.327643 0.304972 O\n0.500000 0.675664 0.188939 O\n0.500000 0.135695 0.204454 O\n0.000000 0.902091 0.099661 O\n0.000000 0.497460 0.096922 O\n0.500000 0.727386 0.009300 O\n",
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{
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"created_at": "2022-09-04T14:46:58.081519Z",
"structure_string": "B18 Br18\n1.0\n9.944692 0.000000 0.000000\n0.744643 9.989999 0.000000\n0.607678 0.431889 10.063842\nB Br\n18 18\ndirect\n0.871244 0.734610 0.741628 B\n0.799760 0.789411 0.591537 B\n0.790489 0.590615 0.798792 B\n0.740168 0.871444 0.736254 B\n0.733603 0.743053 0.869473 B\n0.760673 0.623420 0.630362 B\n0.622806 0.632702 0.759238 B\n0.628819 0.760681 0.624491 B\n0.586887 0.803226 0.789650 B\n0.407283 0.202249 0.210487 B\n0.367957 0.239848 0.376408 B\n0.368454 0.371177 0.242197 B\n0.237931 0.376928 0.376840 B\n0.257837 0.129933 0.265663 B\n0.259650 0.262533 0.134134 B\n0.197402 0.411037 0.211015 B\n0.196877 0.210543 0.411654 B\n0.122811 0.261194 0.261358 B\n0.882281 0.863060 0.433578 Br\n0.935691 0.237064 0.235776 Br\n0.865262 0.430898 0.881395 Br\n0.794594 0.486260 0.503444 Br\n0.764614 0.058366 0.755638 Br\n0.749676 0.768350 0.055830 Br\n0.569707 0.119023 0.133982 Br\n0.501852 0.795033 0.489034 Br\n0.486492 0.507773 0.794792 Br\n0.500541 0.500709 0.202680 Br\n0.497797 0.204675 0.510132 Br\n0.425701 0.888391 0.863894 Br\n0.241550 0.244378 0.946158 Br\n0.236793 0.941894 0.244318 Br\n0.207253 0.510845 0.507487 Br\n0.059316 0.752550 0.768574 Br\n0.115013 0.136012 0.569741 Br\n0.116016 0.570816 0.134566 Br\n",
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{
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{
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{
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"id": "mp-1216148",
"created_at": "2022-09-04T14:46:58.098533Z",
"structure_string": "Y1 Al6 Fe6\n1.0\n0.000000 0.000000 5.011178\n-4.249660 4.321763 2.505589\n-4.249660 -4.321763 -2.505589\nY Al Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Y\n0.653651 0.346349 0.653651 Al\n0.346349 0.653651 0.346349 Al\n0.000000 0.337293 0.337293 Al\n0.000000 0.662707 0.662707 Al\n0.692143 0.807857 0.192143 Al\n0.307857 0.192143 0.807857 Al\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.759797 0.759797 Fe\n0.500000 0.240203 0.240203 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Y",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-Y",
"density": 5.285203993230956,
"density_atomic": 0.07062498930916843,
"volume": 184.07082432382558,
"volume_molar": 8.52692626067161,
"formula_full": "Y1 Al6 Fe6",
"formula_reduced": "Y(AlFe)6",
"formula_anonymous": "AB6C6",
"energy": -84.81178128,
"energy_per_atom": -6.523983175384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.81178128,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.3893476,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.843000Z",
"spacegroup": 71
}
]
}