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{
"id": "jvasp-119111",
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"structure_string": "Ce4 Lu4 O12\n1.0\n5.761247 0.000000 0.000000\n0.000000 5.980356 0.000000\n-0.000000 -0.000000 8.294342\nCe Lu O\n4 4 12\ndirect\n0.014562 0.447440 0.250000 Ce\n0.985438 0.552561 0.750000 Ce\n0.514562 0.052560 0.750000 Ce\n0.485438 0.947440 0.250000 Ce\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 -0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.500000 0.500000 0.500000 Lu\n0.374865 0.446304 0.750000 O\n0.625135 0.553697 0.250000 O\n0.809853 0.307070 0.564981 O\n0.190148 0.692931 0.435019 O\n0.309853 0.192930 0.435019 O\n0.690148 0.807070 0.935019 O\n0.690148 0.807070 0.564981 O\n0.809853 0.307070 0.935019 O\n0.125135 0.946304 0.750000 O\n0.309853 0.192930 0.064981 O\n0.190148 0.692931 0.064981 O\n0.874865 0.053697 0.250000 O\n",
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"structure_string": "Sr1 Mn7 O12\n1.0\n6.060915 -0.000000 -2.142857\n-3.030458 5.248907 -2.142857\n-0.000000 -0.000000 6.428571\nSr Mn O\n1 7 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 -0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 -0.000000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.311233 0.820054 0.131286 O\n0.688768 0.179947 0.868714 O\n0.491180 0.311233 0.179946 O\n0.508821 0.688768 0.820053 O\n0.131286 0.311233 0.820053 O\n0.820054 0.131286 0.311232 O\n0.179947 0.491180 0.311232 O\n0.820054 0.508821 0.688767 O\n0.688768 0.820054 0.508820 O\n0.179947 0.868715 0.688767 O\n0.868715 0.688768 0.179946 O\n0.311233 0.179947 0.491179 O\n",
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{
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"structure_string": "Rb4 Dy4 Br12\n1.0\n7.506654 0.000000 0.000000\n0.000000 8.101209 0.000000\n-0.000000 -0.000000 11.182648\nRb Dy Br\n4 4 12\ndirect\n0.022270 0.437077 0.250000 Rb\n0.977729 0.562923 0.750000 Rb\n0.522270 0.062923 0.750000 Rb\n0.477729 0.937078 0.250000 Rb\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 -0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.500000 0.500000 0.500000 Dy\n0.447415 0.493428 0.750000 Br\n0.552584 0.506572 0.250000 Br\n0.804567 0.297112 0.527661 Br\n0.195433 0.702888 0.472340 Br\n0.304567 0.202888 0.472340 Br\n0.695433 0.797112 0.972340 Br\n0.695433 0.797112 0.527661 Br\n0.804567 0.297112 0.972340 Br\n0.052585 0.993428 0.750000 Br\n0.304567 0.202888 0.027661 Br\n0.195433 0.702888 0.027661 Br\n0.947415 0.006572 0.250000 Br\n",
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{
"id": "jvasp-119489",
"created_at": "2022-09-04T14:38:51.407319Z",
"updated_at": "2022-09-04T14:38:51.407343Z",
"structure_string": "Na2 Ho2 Ti4 O12\n1.0\n5.291313 -0.000000 0.000000\n0.000000 5.514007 0.000000\n-0.000000 -0.000000 7.586207\nNa Ho Ti O\n2 2 4 12\ndirect\n0.494856 0.714372 0.500000 Na\n0.994855 0.285629 -0.000000 Na\n0.016600 0.177178 0.500000 Ho\n0.516600 0.822823 -0.000000 Ho\n0.511909 0.265309 0.752456 Ti\n0.011909 0.734692 0.252456 Ti\n0.511909 0.265309 0.247544 Ti\n0.011909 0.734692 0.747544 Ti\n0.602601 0.277365 0.500000 O\n0.919421 0.774161 0.500000 O\n0.282826 0.960434 0.708638 O\n0.188525 0.442430 0.303397 O\n0.688525 0.557571 0.196604 O\n0.282826 0.960434 0.291363 O\n0.688525 0.557571 0.803397 O\n0.782826 0.039567 0.208638 O\n0.102601 0.722635 -0.000000 O\n0.188525 0.442430 0.696604 O\n0.782826 0.039567 0.791363 O\n0.419421 0.225839 -0.000000 O\n",
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{
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"structure_string": "Sr6 W2 O12\n1.0\n6.868896 -0.014724 -0.207297\n-0.213204 6.865603 -0.207297\n-0.014304 -0.014724 6.872009\nSr W O\n6 2 12\ndirect\n0.064705 0.253756 0.563629 Sr\n0.436372 0.935295 0.746244 Sr\n0.746245 0.436372 0.935295 Sr\n0.253756 0.563629 0.064705 Sr\n0.563629 0.064705 0.253756 Sr\n0.935296 0.746245 0.436371 Sr\n0.500001 0.500000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.546657 0.426270 0.228943 O\n0.270698 0.941724 0.068376 O\n0.771058 0.453344 0.573730 O\n0.573732 0.771057 0.453343 O\n0.426270 0.228944 0.546656 O\n0.058277 0.931623 0.729302 O\n0.729303 0.058277 0.931623 O\n0.453345 0.573731 0.771056 O\n0.941724 0.068378 0.270697 O\n0.068378 0.270698 0.941724 O\n0.228944 0.546657 0.426269 O\n0.931624 0.729303 0.058276 O\n",
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{
"id": "jvasp-119430",
"created_at": "2022-09-04T14:38:51.411208Z",
"updated_at": "2022-09-04T14:38:51.411227Z",
"structure_string": "Ta8 B8 Os4\n1.0\n5.911618 0.000000 0.000000\n0.000000 5.911618 0.000000\n-0.000000 -0.000000 6.910702\nTa B Os\n8 8 4\ndirect\n0.664237 0.813357 0.500000 Ta\n0.335764 0.186644 0.500000 Ta\n0.835764 0.313356 -0.000000 Ta\n0.164237 0.686644 -0.000000 Ta\n0.813357 0.335764 0.500000 Ta\n0.186644 0.664237 0.500000 Ta\n0.313356 0.164237 -0.000000 Ta\n0.686644 0.835764 -0.000000 Ta\n0.613420 0.113420 0.750000 B\n0.386580 0.886580 0.750000 B\n0.113420 0.386580 0.250000 B\n0.886580 0.613420 0.250000 B\n0.613420 0.113420 0.250000 B\n0.113420 0.386580 0.750000 B\n0.386580 0.886580 0.250000 B\n0.886580 0.613420 0.750000 B\n0.500000 0.500000 0.778223 Os\n0.500000 0.500000 0.221776 Os\n0.000000 0.000000 0.721776 Os\n0.000000 0.000000 0.278223 Os\n",
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"created_at": "2022-09-04T14:38:51.432909Z",
"updated_at": "2022-09-04T14:38:51.432929Z",
"structure_string": "Sr3 Ca1 Sn4 O12\n1.0\n8.111483 -0.000000 0.000000\n0.000000 5.712405 -0.001220\n-0.000000 -0.006178 5.782593\nSr Ca Sn O\n3 1 4 12\ndirect\n-0.000000 0.005787 0.963966 Sr\n0.500000 0.508825 0.533714 Sr\n0.500000 0.989966 0.040470 Sr\n-0.000000 0.489312 0.451159 Ca\n0.248084 0.500330 0.997995 Sn\n0.752556 0.999307 0.500528 Sn\n0.751916 0.500330 0.997995 Sn\n0.247444 0.999307 0.500528 Sn\n-0.000000 0.900214 0.518427 O\n-0.000000 0.577279 0.041157 O\n0.197835 0.298233 0.702900 O\n0.792568 0.212094 0.213400 O\n0.707994 0.710707 0.287408 O\n0.802165 0.298233 0.702900 O\n0.292006 0.710707 0.287408 O\n0.711384 0.794694 0.792462 O\n0.500000 0.421411 0.975065 O\n0.207432 0.212094 0.213400 O\n0.288616 0.794694 0.792462 O\n0.500000 0.076481 0.486651 O\n",
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"created_at": "2022-09-04T14:38:51.669042Z",
"updated_at": "2022-09-04T14:38:51.669052Z",
"structure_string": "K1 Mg3 Al1 Ge3 O10 F2\n1.0\n5.410526 0.001206 0.451747\n-2.646383 4.651022 -0.922651\n0.023852 -0.034715 10.423975\nK Mg Al Ge O F\n1 3 1 3 10 2\ndirect\n0.999638 0.505271 0.017683 K\n0.339655 0.667900 0.491145 Mg\n0.666356 0.325124 0.491612 Mg\n0.996729 0.002881 0.491830 Mg\n0.666558 0.907181 0.223744 Al\n0.333750 0.239142 0.219146 Ge\n0.331346 0.090032 0.774473 Ge\n0.665376 0.756032 0.774619 Ge\n0.998483 0.034328 0.842911 O\n0.998803 0.960720 0.162457 O\n0.667191 0.699726 0.604235 O\n0.331431 0.035988 0.604120 O\n0.335333 0.299117 0.395329 O\n0.408411 0.554379 0.162069 O\n0.586881 0.445741 0.842892 O\n0.409938 0.857069 0.841839 O\n0.592501 0.144423 0.161716 O\n0.666076 0.965318 0.396545 O\n0.000209 0.638576 0.407204 F\n0.005352 0.371068 0.594431 F\n",
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"created_at": "2022-09-04T14:38:51.541356Z",
"updated_at": "2022-09-04T14:38:51.541374Z",
"structure_string": "Li5 Co4 Ni1 O10\n1.0\n2.817185 -0.000000 -0.338887\n-1.514340 4.621297 -0.709640\n0.075769 0.280809 12.509038\nLi Co Ni O\n5 4 1 10\ndirect\n0.403752 0.505858 0.301645 Li\n0.000000 0.500001 0.500000 Li\n0.596250 0.494143 0.698355 Li\n0.195979 0.496946 0.895011 Li\n0.804023 0.503055 0.104989 Li\n0.606043 0.009017 0.203067 Co\n0.201899 0.002697 0.401098 Co\n0.798104 0.997304 0.598901 Co\n0.393959 0.990984 0.796933 Co\n0.000000 0.000000 0.000000 Ni\n0.197080 0.237104 0.157055 O\n0.786598 0.223044 0.350149 O\n0.383160 0.218740 0.547579 O\n0.978282 0.211521 0.745041 O\n0.577001 0.212933 0.941067 O\n0.616842 0.781261 0.452421 O\n0.213405 0.776957 0.649851 O\n0.802923 0.762897 0.842945 O\n0.423001 0.787068 0.058933 O\n0.021720 0.788480 0.254959 O\n",
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"created_at": "2022-09-04T14:38:51.257469Z",
"updated_at": "2022-09-04T14:38:51.257493Z",
"structure_string": "Sr1 Ca3 Ru4 O12\n1.0\n7.745808 -0.000000 0.000000\n0.000000 5.417084 0.005988\n-0.000000 -0.001742 5.584058\nSr Ca Ru O\n1 3 4 12\ndirect\n0.500000 0.490796 0.546630 Sr\n0.500000 0.015520 0.054993 Ca\n-0.000000 0.513331 0.440360 Ca\n-0.000000 0.986010 0.945001 Ca\n0.247139 0.000552 0.500322 Ru\n0.752446 0.499273 0.999415 Ru\n0.752862 0.000552 0.500322 Ru\n0.247554 0.499273 0.999415 Ru\n0.500000 0.930506 0.471120 O\n0.500000 0.594629 0.991110 O\n0.285894 0.294866 0.290662 O\n0.704945 0.193702 0.801990 O\n0.798929 0.697581 0.701983 O\n0.714106 0.294866 0.290662 O\n0.201071 0.697581 0.701983 O\n0.801595 0.798851 0.204055 O\n-0.000000 0.404137 0.022123 O\n0.295055 0.193702 0.801990 O\n0.198405 0.798851 0.204055 O\n-0.000000 0.095415 0.531817 O\n",
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"created_at": "2022-09-04T14:38:51.883501Z",
"updated_at": "2022-09-04T14:38:51.883519Z",
"structure_string": "Nd4 Co4 O12\n1.0\n5.363810 -0.000000 0.000000\n0.000000 5.406317 0.000000\n-0.000000 -0.000000 7.590947\nNd Co O\n4 4 12\ndirect\n0.009217 0.953573 0.750000 Nd\n0.490783 0.453572 0.750000 Nd\n0.509217 0.546428 0.250000 Nd\n0.990783 0.046428 0.250000 Nd\n0.500000 0.000000 0.500000 Co\n-0.000000 0.500000 -0.000000 Co\n-0.000000 0.500000 0.500000 Co\n0.500000 0.000000 -0.000000 Co\n0.424258 0.989980 0.250000 O\n0.075742 0.489980 0.250000 O\n0.710412 0.288861 0.040158 O\n0.789588 0.788861 0.459842 O\n0.210412 0.211140 0.959842 O\n0.789588 0.788861 0.040158 O\n0.289588 0.711140 0.959842 O\n0.210412 0.211140 0.540158 O\n0.575742 0.010020 0.750000 O\n0.710412 0.288861 0.459842 O\n0.289588 0.711140 0.540158 O\n0.924258 0.510020 0.750000 O\n",
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"created_at": "2022-09-04T14:38:51.886806Z",
"updated_at": "2022-09-04T14:38:51.886831Z",
"structure_string": "Ca1 Mn2 Cu3 Ru2 O12\n1.0\n5.190365 -0.038025 3.656188\n0.048927 5.190273 3.656188\n0.012428 0.012221 7.339726\nCa Mn Cu Ru O\n1 2 3 2 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000001 0.500000 0.500000 Mn\n0.500000 -0.000001 0.500001 Mn\n0.500000 0.499999 0.000001 Cu\n0.000000 -0.000000 0.500000 Cu\n0.500000 0.499999 0.500001 Cu\n0.000000 0.500000 0.000000 Ru\n0.500000 -0.000000 0.000001 Ru\n0.871061 0.519361 0.310590 O\n0.519362 0.871060 0.310590 O\n0.175989 0.175988 0.519592 O\n0.822439 0.822437 0.870949 O\n0.177561 0.177561 0.129053 O\n0.702966 0.310820 0.817138 O\n0.310821 0.702965 0.817138 O\n0.297034 0.689179 0.182864 O\n0.128939 0.480637 0.689412 O\n0.689179 0.297033 0.182864 O\n0.824011 0.824010 0.480410 O\n0.480638 0.128938 0.689412 O\n",
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"formula_reduced": "CaMn2Cu3(RuO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy_above_hull": 2.750664462637931,
"spacegroup": 12
}
]
}