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"structure_string": "V6 O2 F22\n1.0\n5.012519 0.004753 -0.005669\n-0.002646 5.334262 -0.872545\n-0.002092 0.137135 13.951158\nV O F\n6 2 22\ndirect\n-0.001308 0.003180 -0.000516 V\n0.451047 0.172721 0.330533 V\n0.010577 0.310655 0.666064 V\n0.498620 0.503285 -0.000156 V\n0.960527 0.672019 0.333350 V\n0.529250 0.780683 0.662559 V\n0.394992 0.136817 0.215608 O\n0.710148 0.523871 0.635179 O\n0.215484 0.632577 0.700726 F\n0.624799 0.526475 0.117937 F\n0.884288 0.699229 0.456165 F\n0.619163 0.874447 0.784590 F\n0.663547 0.844763 0.299291 F\n0.388952 0.815895 0.549866 F\n0.121258 0.982044 0.881138 F\n0.277781 0.474048 0.370985 F\n0.124850 0.654833 0.221598 F\n0.187420 0.322654 0.032547 F\n0.125806 0.314237 0.547989 F\n0.780194 0.372691 0.297974 F\n0.391264 0.478207 0.879406 F\n0.312550 0.817559 0.031862 F\n0.891909 0.367533 0.785712 F\n0.649950 0.185101 0.441674 F\n0.893582 0.026842 0.120165 F\n0.306479 0.137711 0.699236 F\n0.687140 0.184601 0.967690 F\n0.815512 0.009475 0.633065 F\n0.812335 0.688715 0.966830 F\n0.171880 0.987126 0.370944 F\n",
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{
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"structure_string": "Li12 Ti4 O14\n1.0\n5.813415 0.000000 0.000000\n-0.000000 4.758583 1.807846\n-0.000000 -0.015334 9.877040\nLi Ti O\n12 4 14\ndirect\n0.775717 0.227983 0.134364 Li\n0.224379 0.227963 0.134354 Li\n0.500059 0.814827 0.128718 Li\n0.000059 0.185173 0.371283 Li\n0.724379 0.772037 0.365647 Li\n0.275716 0.772017 0.365637 Li\n0.724285 0.227983 0.634364 Li\n0.275622 0.227964 0.634354 Li\n0.999942 0.814827 0.628717 Li\n0.499942 0.185173 0.871283 Li\n0.775622 0.772037 0.865647 Li\n0.224284 0.772017 0.865636 Li\n0.999919 0.261655 0.865035 Ti\n0.499918 0.738346 0.634965 Ti\n0.000082 0.738346 0.134965 Ti\n0.500083 0.261654 0.365035 Ti\n0.499953 0.950235 0.754983 O\n0.000000 0.500000 0.000000 O\n0.770385 -0.000009 0.000007 O\n0.500048 0.049765 0.245017 O\n0.250072 0.500020 0.249976 O\n0.750073 0.499980 0.250024 O\n0.000047 0.950235 0.254983 O\n0.270385 0.000010 0.499993 O\n0.500000 0.500000 0.500000 O\n0.729616 -0.000009 0.500007 O\n0.999954 0.049765 0.745017 O\n0.249928 0.500020 0.749976 O\n0.749928 0.499980 0.750024 O\n0.229616 0.000010 0.999993 O\n",
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"structure_string": "Ba6 Ti3 Fe3 O18\n1.0\n5.681641 -0.000000 0.000000\n-2.840820 4.920446 0.000000\n-0.000000 -0.000000 13.850197\nBa Ti Fe O\n6 3 3 18\ndirect\n0.666667 0.333334 0.589891 Ba\n0.333334 0.666667 0.407680 Ba\n0.333334 0.666667 0.090316 Ba\n0.666667 0.333334 0.903997 Ba\n0.000000 0.000000 0.746983 Ba\n0.000000 0.000000 0.251151 Ba\n0.666667 0.333334 0.154107 Ti\n0.000000 0.000000 0.495715 Ti\n0.000000 0.000000 0.994052 Ti\n0.333334 0.666667 0.840077 Fe\n0.666667 0.333334 0.343082 Fe\n0.333334 0.666667 0.656506 Fe\n0.168492 0.336985 0.917310 O\n0.518508 0.037016 0.255020 O\n0.044133 0.522067 0.750386 O\n0.477934 0.522067 0.750386 O\n0.477934 0.955867 0.750386 O\n0.663016 0.831509 0.917310 O\n0.168492 0.831509 0.917310 O\n0.331067 0.165534 0.080625 O\n0.659349 0.829675 0.584411 O\n0.834467 0.668934 0.080625 O\n0.334053 0.167027 0.421446 O\n0.832973 0.167027 0.421446 O\n0.832973 0.665948 0.421446 O\n0.518508 0.481493 0.255020 O\n0.170326 0.829675 0.584411 O\n0.170326 0.340652 0.584411 O\n0.834466 0.165534 0.080625 O\n0.962984 0.481493 0.255020 O\n",
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"volume_molar": 7.772555955148094,
"formula_full": "Ba6 Ti3 Fe3 O18",
"formula_reduced": "Ba2TiFeO6",
"formula_anonymous": "ABC2D6",
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{
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"created_at": "2022-09-04T14:38:45.239564Z",
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"structure_string": "Mn2 As4 F24\n1.0\n6.839208 0.052454 -6.293592\n-1.281763 6.718229 -6.293592\n-0.043055 -0.052454 9.294203\nMn As F\n2 4 24\ndirect\n0.750000 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.779354 0.779353 0.000000 As\n0.220647 0.220647 0.000000 As\n0.970647 0.470646 0.500000 As\n0.529353 0.029353 0.500000 As\n0.020996 0.914260 0.202251 F\n0.299883 0.107475 0.341694 F\n0.892525 0.234219 0.192408 F\n0.041811 0.700118 0.807592 F\n0.765781 0.958189 0.658306 F\n0.984219 0.142525 0.692408 F\n0.712008 0.818745 0.797750 F\n0.708189 0.015780 0.158306 F\n0.857475 0.549883 0.841694 F\n0.450117 0.291811 0.307592 F\n0.568746 0.962008 0.297750 F\n0.037992 0.335741 0.606736 F\n0.085740 0.287992 0.106736 F\n0.504227 0.117128 0.714833 F\n0.729004 0.431255 0.393264 F\n0.664260 0.270996 0.702251 F\n0.210606 0.495773 0.612901 F\n0.245773 0.460607 0.112901 F\n0.347704 0.132872 0.887099 F\n0.402296 0.789394 0.285168 F\n0.539393 0.652296 0.785167 F\n0.867129 0.754227 0.214833 F\n0.181255 0.979005 0.893264 F\n0.882872 0.597704 0.387099 F\n",
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"density_atomic": 0.0708915061443666,
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"formula_full": "Mn2 As4 F24",
"formula_reduced": "MnAs2F12",
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{
"id": "jvasp-112707",
"created_at": "2022-09-04T14:38:42.438900Z",
"updated_at": "2022-09-04T14:38:42.438931Z",
"structure_string": "Ba6 Bi2 Ru2 Ir2 O18\n1.0\n5.971137 0.003761 0.120662\n-2.966902 5.181890 0.120662\n-0.034362 -0.059312 14.895155\nBa Bi Ru Ir O\n6 2 2 2 18\ndirect\n0.340109 0.673799 0.405803 Ba\n0.325729 0.656831 0.096403 Ba\n0.656832 0.325728 0.596403 Ba\n0.673799 0.340108 0.905803 Ba\n0.994255 0.006292 0.249945 Ba\n0.006293 0.994255 0.749945 Ba\n0.998617 0.999405 0.500661 Bi\n0.999406 0.998615 0.000661 Bi\n0.681453 0.350966 0.335153 Ru\n0.350967 0.681453 0.835153 Ru\n0.649405 0.319218 0.166281 Ir\n0.319218 0.649404 0.666281 Ir\n0.504165 0.026740 0.262792 O\n0.974912 0.497501 0.239977 O\n0.494756 0.508687 0.751445 O\n0.508687 0.494755 0.251445 O\n0.213083 0.866212 0.902987 O\n0.132192 0.787653 0.593966 O\n0.787653 0.132191 0.093966 O\n0.866212 0.213082 0.402987 O\n0.597949 0.786585 0.570430 O\n0.134564 0.318836 0.601044 O\n0.318836 0.134563 0.101044 O\n0.861937 0.677305 0.397033 O\n0.216890 0.403964 0.926075 O\n0.026741 0.504165 0.762792 O\n0.786586 0.597948 0.070430 O\n0.403964 0.216890 0.426075 O\n0.677306 0.861937 0.897033 O\n0.497502 0.974911 0.739977 O\n",
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"formula_full": "Ba6 Bi2 Ru2 Ir2 O18",
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}