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{
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{
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{
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{
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{
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"structure_string": "Lu1 P1\n1.0\n0.000000 2.770359 2.770359\n2.770359 0.000000 2.770359\n2.770359 2.770359 0.000000\nLu P\n1 1\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 P\n",
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{
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"structure_string": "Ti6 Ge6 Ru6\n1.0\n-3.308157 3.621416 5.728933\n3.308157 -3.621416 5.728933\n3.308157 3.621416 -5.728933\nTi Ge Ru\n6 6 6\ndirect\n0.554827 0.103814 0.048986 Ti\n0.445173 0.494159 0.548986 Ti\n0.972694 0.493558 0.020865 Ti\n0.027306 0.048171 0.520865 Ti\n0.751561 0.917470 0.665910 Ti\n0.248439 0.914349 0.165910 Ti\n0.781817 0.537397 0.255581 Ge\n0.218183 0.473764 0.755581 Ge\n0.336317 0.827527 0.498975 Ge\n0.663683 0.162658 0.491209 Ge\n0.828551 0.827527 0.991209 Ge\n0.171449 0.162658 0.998975 Ge\n0.500000 0.243877 0.743877 Ru\n0.000000 0.243877 0.243877 Ru\n0.165239 0.749656 0.661180 Ru\n0.834761 0.495941 0.584418 Ru\n0.588476 0.749656 0.084418 Ru\n0.411524 0.495941 0.161180 Ru\n",
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{
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"structure_string": "Ta4 Cr2 N2 O10\n1.0\n0.012303 4.761650 -0.003379\n-0.013538 -0.006558 9.249156\n4.762984 0.012309 -0.006989\nTa Cr N O\n4 2 2 10\ndirect\n0.009245 0.339853 0.988794 Ta\n0.000264 0.664624 0.976280 Ta\n0.501053 0.163813 0.491976 Ta\n0.512503 0.821817 0.502364 Ta\n0.498892 0.500290 0.501821 Cr\n0.997662 0.001580 0.003915 Cr\n0.695659 0.669212 0.699821 N\n0.196754 0.498699 0.806031 N\n0.809113 0.498643 0.196946 O\n0.804075 0.835856 0.202063 O\n0.798278 0.166934 0.200868 O\n0.300331 0.326459 0.305094 O\n0.300733 0.672092 0.306896 O\n0.299327 0.006046 0.307306 O\n0.690074 0.002460 0.696456 O\n0.694914 0.327689 0.699279 O\n0.193931 0.168466 0.805971 O\n0.197191 0.835464 0.808119 O\n",
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{
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{
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{
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"id": "mp-778259",
"created_at": "2022-09-04T14:41:52.692157Z",
"structure_string": "Pr8 Hf8 O32\n1.0\n7.680461 0.000000 0.000000\n0.000000 7.680461 0.000000\n0.000000 0.000000 10.737744\nPr Hf O\n8 8 32\ndirect\n0.001496 0.249446 0.874434 Pr\n0.501457 0.250627 0.876578 Pr\n0.750554 0.001496 0.624434 Pr\n0.749373 0.501457 0.626578 Pr\n0.998504 0.750554 0.374434 Pr\n0.498543 0.749373 0.376578 Pr\n0.249446 0.998504 0.124434 Pr\n0.250627 0.498543 0.126578 Pr\n0.994769 0.761990 0.876105 Hf\n0.497531 0.739119 0.876044 Hf\n0.238010 0.994769 0.626105 Hf\n0.260881 0.497531 0.626044 Hf\n0.005231 0.238010 0.376105 Hf\n0.502469 0.260881 0.376044 Hf\n0.761990 0.005231 0.126105 Hf\n0.739119 0.502469 0.126044 Hf\n0.244998 0.755303 0.968498 O\n0.518920 0.526760 0.998980 O\n0.968653 0.529954 0.998787 O\n0.251968 0.249339 0.000505 O\n0.776007 0.726885 0.007974 O\n0.973830 0.984279 0.000230 O\n0.549782 0.950553 0.999999 O\n0.049447 0.549782 0.749999 O\n0.015721 0.973830 0.750230 O\n0.273115 0.776007 0.757974 O\n0.745472 0.743715 0.786211 O\n0.470046 0.968653 0.748787 O\n0.750661 0.251968 0.750505 O\n0.244697 0.244998 0.718498 O\n0.473240 0.518920 0.748980 O\n0.256285 0.745472 0.536211 O\n0.748032 0.750661 0.500505 O\n0.223993 0.273115 0.507974 O\n0.481080 0.473240 0.498980 O\n0.450218 0.049447 0.499999 O\n0.031347 0.470046 0.498787 O\n0.026170 0.015721 0.500230 O\n0.755002 0.244697 0.468498 O\n0.950553 0.450218 0.249999 O\n0.984279 0.026170 0.250230 O\n0.726885 0.223993 0.257974 O\n0.254528 0.256285 0.286211 O\n0.529954 0.031347 0.248787 O\n0.249339 0.748032 0.250505 O\n0.755303 0.755002 0.218498 O\n0.526760 0.481080 0.248980 O\n0.743715 0.254528 0.036211 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Pr",
"Hf",
"O"
],
"chemical_system": "Hf-O-Pr",
"density": 8.040780195171237,
"density_atomic": 0.07577982800612473,
"volume": 633.4139475233503,
"volume_molar": 7.946891565276811,
"formula_full": "Pr8 Hf8 O32",
"formula_reduced": "PrHfO4",
"formula_anonymous": "ABC4",
"energy": -444.40331086,
"energy_per_atom": -9.258402309583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -422.41931086,
"band_gap": 0.1934,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9989409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.433000Z",
"spacegroup": 78
}
]
}