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{
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{
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"created_at": "2022-09-04T14:37:09.324850Z",
"updated_at": "2022-09-04T14:37:09.324871Z",
"structure_string": "Ca4 Y2 Sb2 O10\n1.0\n6.056159 0.007799 0.013062\n-0.008608 5.943684 -0.000936\n-2.539400 -2.973951 7.446254\nCa Y Sb O\n4 2 2 10\ndirect\n0.787255 0.363215 0.745488 Ca\n0.619934 0.134154 0.227208 Ca\n0.119950 0.595897 0.227196 Ca\n0.287213 0.885061 0.745465 Ca\n0.682792 0.733512 0.476042 Y\n0.182794 0.245356 0.476040 Y\n0.478645 0.502478 -0.000339 Sb\n-0.021340 -0.000031 -0.000313 Sb\n0.609900 0.170277 0.910427 O\n0.791828 0.685065 0.039635 O\n0.414786 0.399371 0.369656 O\n0.884125 0.757719 0.745622 O\n0.351564 0.916060 0.481892 O\n0.384127 0.490763 0.745625 O\n0.851542 0.068677 0.481871 O\n0.109947 0.242995 0.910416 O\n0.914821 0.473170 0.369718 O\n0.291754 0.857393 0.039673 O\n",
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{
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"created_at": "2022-09-04T14:37:18.499877Z",
"updated_at": "2022-09-04T14:37:18.499911Z",
"structure_string": "Ba2 Dy2 Fe4 O10\n1.0\n3.898268 0.000000 0.000000\n0.000000 7.356462 -0.000000\n0.000000 0.000000 7.721869\nBa Dy Fe O\n2 2 4 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Dy\n0.000000 0.500000 0.000000 Dy\n0.500000 0.733468 0.250000 Fe\n0.500000 0.266532 0.750000 Fe\n0.500000 0.264813 0.250000 Fe\n0.500000 0.735187 0.750000 Fe\n0.000000 0.307050 0.750000 O\n0.000000 0.692950 0.250000 O\n0.000000 0.305914 0.250000 O\n0.000000 0.694086 0.750000 O\n0.500000 0.691171 0.495853 O\n0.500000 0.691171 0.004148 O\n0.500000 0.308828 0.504148 O\n0.500000 0.997973 0.250000 O\n0.500000 0.308828 0.995853 O\n0.500000 0.002026 0.750000 O\n",
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{
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{
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"created_at": "2022-09-04T14:37:05.988015Z",
"updated_at": "2022-09-04T14:37:05.988037Z",
"structure_string": "H10 C4 N2 O2\n1.0\n4.535152 0.106244 -0.499855\n-1.730735 4.313900 -0.900475\n-0.007019 0.135571 6.619078\nH C N O\n10 4 2 2\ndirect\n0.729433 0.691866 0.959211 H\n0.924822 0.534618 0.238161 H\n0.255573 0.867497 0.033105 H\n0.230077 0.689018 0.459028 H\n0.423766 0.538563 0.738403 H\n0.583484 -0.000044 0.242354 H\n0.757795 0.870504 0.533350 H\n0.294617 0.216352 0.450597 H\n0.786245 0.217967 0.949533 H\n0.082694 0.005219 0.744678 H\n0.823700 0.921322 0.703503 C\n0.681210 0.636289 0.787247 C\n0.324308 0.917756 0.203029 C\n0.182232 0.632867 0.287077 C\n0.687892 0.145888 0.793459 N\n0.191912 0.143842 0.295295 N\n0.825218 0.420058 0.710027 O\n0.326990 0.417007 0.210395 O\n",
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{
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"created_at": "2022-09-04T14:37:18.416889Z",
"updated_at": "2022-09-04T14:37:18.416913Z",
"structure_string": "Ba2 Nd4 Zn2 O10\n1.0\n6.067651 -0.000000 -3.065730\n-1.548986 5.866603 -3.065730\n0.008830 0.011464 7.554845\nBa Nd Zn O\n2 4 2 10\ndirect\n0.250000 0.250000 0.500000 Ba\n0.749999 0.749999 0.500000 Ba\n0.327361 0.172638 -0.000000 Nd\n0.172638 0.672638 -0.000000 Nd\n0.672638 0.827361 -0.000000 Nd\n0.827361 0.327361 -0.000000 Nd\n0.249999 0.749999 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.500000 0.500000 -0.000000 O\n0.775430 0.275430 0.261342 O\n0.275429 0.485911 0.261342 O\n0.985911 0.775429 0.261341 O\n0.724570 0.514087 0.738658 O\n0.014088 0.224570 0.738658 O\n0.224569 0.724569 0.738658 O\n0.514088 0.014088 0.738658 O\n0.485911 0.985911 0.261341 O\n0.000000 0.000000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:37:45.691510Z",
"updated_at": "2022-09-04T14:37:45.691530Z",
"structure_string": "Mg8 P4 H4 O20\n1.0\n6.176671 0.000000 0.000000\n0.000000 7.420148 0.000000\n0.000000 0.000000 8.289652\nMg P H O\n8 4 4 20\ndirect\n0.250000 0.577587 0.177804 Mg\n0.750000 0.422413 0.822195 Mg\n0.750000 0.077587 0.322195 Mg\n0.250000 0.922413 0.677804 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.250000 0.333772 0.823719 P\n0.750000 0.666228 0.176281 P\n0.750000 0.833772 0.676281 P\n0.250000 0.166228 0.323719 P\n0.250000 0.767883 0.447228 H\n0.750000 0.232117 0.552772 H\n0.250000 0.732118 0.947228 H\n0.750000 0.267883 0.052772 H\n0.545607 0.624484 0.278338 O\n0.750000 0.627075 0.634368 O\n0.250000 0.372925 0.365632 O\n0.954393 0.624484 0.278338 O\n0.454393 0.375516 0.721662 O\n0.045607 0.124484 0.221662 O\n0.545607 0.875516 0.778338 O\n0.045607 0.375516 0.721662 O\n0.954393 0.875516 0.778338 O\n0.750000 0.186514 0.959400 O\n0.250000 0.059916 0.480037 O\n0.750000 0.940084 0.519963 O\n0.750000 0.559916 0.019963 O\n0.250000 0.440084 0.980037 O\n0.250000 0.686514 0.540600 O\n0.750000 0.313486 0.459400 O\n0.750000 0.872926 0.134368 O\n0.250000 0.813486 0.040600 O\n0.454393 0.124484 0.221662 O\n0.250000 0.127075 0.865632 O\n",
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"structure_string": "Na4 Bi8 Au4 O20\n1.0\n12.471278 -0.000000 0.000000\n0.000000 12.471278 0.000000\n0.000000 0.000000 3.608161\nNa Bi Au O\n4 8 4 20\ndirect\n0.801210 0.698790 0.500000 Na\n0.698790 0.198790 0.500000 Na\n0.198790 0.301210 0.500000 Na\n0.301210 0.801210 0.500000 Na\n0.769114 0.950560 -0.000068 Bi\n0.549441 0.730886 0.000068 Bi\n0.950560 0.230886 0.000068 Bi\n0.269114 0.549441 -0.000068 Bi\n0.230886 0.049441 -0.000068 Bi\n0.730886 0.450559 -0.000068 Bi\n0.049441 0.769114 0.000068 Bi\n0.450559 0.269114 0.000068 Bi\n0.000000 0.500000 0.500000 Au\n0.500000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.000000 0.500000 Au\n0.286604 0.213396 0.000000 O\n0.883780 0.113808 0.500006 O\n0.786604 0.286604 0.000000 O\n0.886192 0.883780 0.499994 O\n0.386192 0.616220 0.499994 O\n0.616220 0.613808 0.500006 O\n0.613808 0.383780 0.499994 O\n0.504219 0.161095 0.500026 O\n0.213396 0.713396 0.000000 O\n0.713396 0.786604 0.000000 O\n0.838905 0.504219 0.499974 O\n0.113808 0.116220 0.499994 O\n0.495781 0.838905 0.500026 O\n0.995781 0.661095 0.500026 O\n0.383780 0.386192 0.500006 O\n0.116220 0.886192 0.500006 O\n0.338905 0.995781 0.499974 O\n0.161095 0.495781 0.499974 O\n0.661095 0.004219 0.499974 O\n0.004219 0.338905 0.500026 O\n",
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"created_at": "2022-09-04T14:37:46.499694Z",
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"structure_string": "Sr4 Mn2 Ga2 O10\n1.0\n5.185401 0.000000 -1.632031\n-0.543850 5.309943 -1.727956\n-0.042186 -0.065705 8.919684\nSr Mn Ga O\n4 2 2 10\ndirect\n0.387535 0.874432 0.779290 Sr\n0.608244 0.125569 0.220709 Sr\n0.108244 0.595139 0.220708 Sr\n0.887535 0.404861 0.779291 Sr\n0.494287 0.500000 -0.000000 Mn\n0.994287 0.000000 0.000000 Mn\n0.784080 0.819035 0.500000 Ga\n0.284079 0.180965 0.499999 Ga\n0.751907 0.753926 0.012529 O\n0.630700 0.123857 0.499999 O\n0.251908 0.758603 0.012530 O\n0.118464 0.189994 0.286062 O\n0.832401 0.810006 0.713937 O\n0.618464 0.596066 0.286061 O\n0.332402 0.403934 0.713938 O\n0.130701 0.876144 0.500000 O\n0.239377 0.241398 0.987469 O\n0.739377 0.246074 0.987470 O\n",
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{
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"created_at": "2022-09-04T14:37:35.804798Z",
"updated_at": "2022-09-04T14:37:35.804816Z",
"structure_string": "Ca4 Al2 Sb2 O10\n1.0\n5.565718 0.000795 0.020078\n-0.000806 5.873850 -0.003983\n-2.181183 -2.932132 7.587959\nCa Al Sb O\n4 2 2 10\ndirect\n0.176574 0.645760 0.252088 Ca\n0.393729 0.894807 0.740197 Ca\n0.893729 0.343272 0.740206 Ca\n0.676578 0.104208 0.252085 Ca\n0.260504 0.303765 0.483932 Al\n0.760504 0.678043 0.483931 Al\n0.537938 0.487432 0.006928 Sb\n0.037945 0.017370 0.006927 Sb\n0.376168 0.284752 0.117226 O\n0.192076 0.640778 0.979040 O\n0.711266 0.950375 0.636545 O\n0.142165 0.052519 0.276110 O\n0.573113 0.435163 0.507807 O\n0.642183 0.721479 0.276110 O\n0.073110 0.570516 0.507803 O\n0.876170 0.330346 0.117212 O\n0.211266 0.184055 0.636549 O\n0.692070 0.836140 0.979030 O\n",
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{
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"created_at": "2022-09-04T14:37:57.315179Z",
"updated_at": "2022-09-04T14:37:57.315207Z",
"structure_string": "Cu2 H4 Se2 O10\n1.0\n5.129923 0.014427 0.015321\n-0.837848 5.538495 -0.098290\n-2.147598 -1.976973 6.905998\nCu H Se O\n2 4 2 10\ndirect\n0.000000 0.000000 0.000000 Cu\n0.499999 0.500000 0.500000 Cu\n0.912184 0.478940 0.768864 H\n0.087814 0.521060 0.231136 H\n0.032484 0.675314 0.665343 H\n0.967515 0.324686 0.334657 H\n0.568694 0.868568 0.229000 Se\n0.431304 0.131433 0.771000 Se\n0.329345 0.346011 0.659885 O\n0.670654 0.653989 0.340116 O\n0.297468 0.840948 0.621140 O\n0.702531 0.159052 0.378860 O\n0.667735 0.815820 0.029900 O\n0.213611 0.802332 0.152893 O\n0.332264 0.184180 0.970100 O\n0.125843 0.381564 0.288581 O\n0.786387 0.197669 0.847107 O\n0.874155 0.618436 0.711419 O\n",
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],
"chemical_system": "Cu-H-O-Se",
"density": 3.8138272380615774,
"density_atomic": 0.09206648466658707,
"volume": 195.51088612958188,
"volume_molar": 6.541078202137075,
"formula_full": "Cu2 H4 Se2 O10",
"formula_reduced": "CuH2SeO5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 2.3045001462962964,
"spacegroup": 2
}
]
}