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{
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{
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"structure_string": "Ca4 Al2 Cr2 O10\n1.0\n5.357905 0.002200 -0.001462\n-0.002473 5.662942 -0.000692\n-2.675751 -2.831780 7.079650\nCa Al Cr O\n4 2 2 10\ndirect\n0.102244 0.576762 0.215397 Ca\n0.386744 0.861218 0.784306 Ca\n0.886720 0.423238 0.784306 Ca\n0.602219 0.138791 0.215405 Ca\n0.207990 0.172749 0.499849 Al\n0.707973 0.827266 0.499851 Al\n0.506083 0.500003 0.999851 Cr\n0.006079 -0.000000 0.999850 Cr\n0.769652 0.772776 0.035865 O\n0.733780 0.227359 0.963887 O\n0.881642 0.785083 0.712560 O\n0.169035 0.214927 0.287149 O\n0.876979 0.103058 0.499854 O\n0.668971 0.572377 0.287145 O\n0.376965 0.896955 0.499846 O\n0.269621 0.763210 0.035806 O\n0.381727 0.427632 0.712558 O\n0.233762 0.236655 0.963844 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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{
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"updated_at": "2022-09-04T14:37:56.628256Z",
"structure_string": "Nd2 Te4 Br2 O10\n1.0\n5.196015 0.012475 -1.607470\n-0.509679 5.170971 -1.607470\n0.292728 0.323776 10.146384\nNd Te Br O\n2 4 2 10\ndirect\n0.999976 0.000022 -0.000000 Nd\n0.500024 0.499975 -0.000000 Nd\n0.623075 0.123074 0.246272 Te\n0.144824 0.644823 0.289756 Te\n0.876924 0.376924 0.753727 Te\n0.355177 0.855176 0.710243 Te\n0.750000 0.750003 0.500003 Br\n0.249996 0.250000 0.499996 Br\n0.174216 0.674215 0.814866 O\n0.640693 0.674207 0.814840 O\n0.980489 0.480490 0.961068 O\n0.325785 0.825783 0.185134 O\n0.859306 0.825793 0.185159 O\n0.640674 0.140675 0.814815 O\n0.859324 0.359325 0.185185 O\n0.174208 0.140693 0.814841 O\n0.519509 0.019510 0.038931 O\n0.325792 0.359307 0.185159 O\n",
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{
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"created_at": "2022-09-04T14:37:35.804798Z",
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"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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"structure_string": "Ca4 Al2 Sn2 O10\n1.0\n5.579972 -0.050404 0.131727\n-0.169970 6.009014 0.180175\n-2.421309 -2.754826 7.146242\nCa Al Sn O\n4 2 2 10\ndirect\n0.171085 0.710704 0.280817 Ca\n0.439907 0.890343 0.773690 Ca\n0.881894 0.316893 0.756232 Ca\n0.668047 0.066369 0.272085 Ca\n0.278524 0.337594 0.512362 Al\n0.778205 0.662310 0.486419 Al\n0.509932 0.488546 0.004656 Sn\n0.039488 0.018694 0.001193 Sn\n0.217604 0.379266 0.079476 O\n0.345266 0.806576 0.056019 O\n0.654588 0.929133 0.568030 O\n0.105574 0.100999 0.309131 O\n0.585915 0.414810 0.491291 O\n0.756505 0.671560 0.265012 O\n0.106689 0.596259 0.542539 O\n0.680402 0.192612 0.016249 O\n0.287378 0.266578 0.714082 O\n0.730769 0.646272 0.897204 O\n",
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"structure_string": "Li4 Fe2 Si2 O10\n1.0\n6.369909 0.000000 0.000000\n0.000000 6.369909 0.000000\n0.000000 -0.000000 4.403993\nLi Fe Si O\n4 2 2 10\ndirect\n0.250000 0.750000 0.000000 Li\n0.750000 0.750000 0.000000 Li\n0.750000 0.250000 0.000000 Li\n0.250000 0.250000 0.000000 Li\n0.500000 0.000000 0.618027 Fe\n0.000000 0.500000 0.381972 Fe\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n0.705612 0.500000 0.274511 O\n0.294389 0.500000 0.274511 O\n0.500000 0.294389 0.725489 O\n0.000000 0.205611 0.274511 O\n0.000000 0.794389 0.274511 O\n0.794389 0.000000 0.725489 O\n0.500000 0.000000 0.223554 O\n0.000000 0.500000 0.776445 O\n0.205611 0.000000 0.725489 O\n0.500000 0.705612 0.725489 O\n",
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"structure_string": "Li4 V2 Co2 O10\n1.0\n6.541771 0.000000 0.000000\n0.000000 6.541771 0.000000\n0.000000 -0.000000 4.555229\nLi V Co O\n4 2 2 10\ndirect\n0.250000 0.750000 0.000000 Li\n0.750000 0.750000 0.000000 Li\n0.750000 0.250000 0.000000 Li\n0.250000 0.250000 0.000000 Li\n0.500000 0.000000 0.620805 V\n0.000000 0.500000 0.379195 V\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.724977 0.500000 0.256713 O\n0.275023 0.500000 0.256713 O\n0.500000 0.275023 0.743287 O\n0.000000 0.224977 0.256713 O\n0.000000 0.775022 0.256713 O\n0.775022 0.000000 0.743287 O\n0.500000 0.000000 0.254918 O\n0.000000 0.500000 0.745082 O\n0.224977 0.000000 0.743287 O\n0.500000 0.724977 0.743287 O\n",
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"structure_string": "Li2 V4 O2 F10\n1.0\n0.000000 4.667090 0.019733\n4.671661 0.000000 0.000000\n0.000000 -4.584676 -9.173147\nLi V O F\n2 4 2 10\ndirect\n0.000547 0.757264 0.000762 Li\n0.000547 0.242736 0.500762 Li\n0.355201 0.273832 0.834548 V\n0.671093 0.742407 0.679659 V\n0.355201 0.726168 0.334548 V\n0.671093 0.257593 0.179659 V\n0.602295 0.542804 0.812401 O\n0.602296 0.457196 0.312401 O\n0.363968 0.949266 0.168174 F\n0.039078 0.039404 0.331094 F\n0.306094 0.553192 0.502031 F\n0.694716 0.938545 0.504020 F\n0.306094 0.446808 0.002031 F\n0.967009 0.445748 0.667313 F\n0.039077 0.960596 0.831094 F\n0.967009 0.554252 0.167313 F\n0.363968 0.050734 0.668174 F\n0.694717 0.061455 0.004020 F\n",
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{
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"updated_at": "2022-09-04T14:38:17.851653Z",
"structure_string": "Mn2 H4 Se2 O10\n1.0\n3.154400 4.132691 -1.635269\n-3.154400 4.132691 1.635269\n0.068154 0.000000 7.882406\nMn H Se O\n2 4 2 10\ndirect\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.417713 0.160290 0.794193 H\n0.160289 0.417714 0.705808 H\n0.582286 0.839710 0.205807 H\n0.839710 0.582286 0.294193 H\n0.838070 0.838071 0.750000 Se\n0.161929 0.161929 0.250000 Se\n0.405155 0.159928 0.157535 O\n0.159928 0.405155 0.342465 O\n0.594844 0.840073 0.842465 O\n0.840072 0.594845 0.657536 O\n0.132801 0.768568 0.922049 O\n0.867198 0.231432 0.077952 O\n0.768567 0.132802 0.577952 O\n0.359639 0.359640 0.750000 O\n0.231432 0.867199 0.422049 O\n0.640360 0.640360 0.250000 O\n",
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{
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"structure_string": "Ca4 Al2 Fe2 O10\n1.0\n-5.226241 0.000360 -0.000222\n-0.000363 -5.509247 -0.001530\n2.612882 2.752412 7.466850\nCa Al Fe O\n4 2 2 10\ndirect\n0.105146 0.580316 0.220380 Ca\n0.384838 0.859975 0.779702 Ca\n0.884837 0.419725 0.779702 Ca\n0.605146 0.140063 0.220380 Ca\n0.210767 0.176871 0.500038 Al\n0.710767 0.823166 0.500043 Al\n0.504851 0.500017 0.000038 Fe\n0.004851 0.000019 0.000037 Fe\n0.764473 0.764627 0.022880 O\n0.741743 0.235517 0.977197 O\n0.887045 0.785131 0.704932 O\n0.182180 0.214916 0.295154 O\n0.869985 0.114293 0.500039 O\n0.682179 0.580234 0.295152 O\n0.369985 0.885745 0.500039 O\n0.264474 0.758251 0.022881 O\n0.387046 0.419802 0.704934 O\n0.241744 0.241680 0.977197 O\n",
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"O"
],
"chemical_system": "Al-Ca-Fe-O",
"density": 3.7538819465107913,
"density_atomic": 0.08373447844513587,
"volume": 214.96521306684772,
"volume_molar": 7.191948731066379,
"formula_full": "Ca4 Al2 Fe2 O10",
"formula_reduced": "Ca2AlFeO5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 1.8313440711111109,
"spacegroup": 46
}
]
}