#VESTA_FORMAT_VERSION 3.1.9 CRYSTAL TITLE 1.80.BaFeO2.5.mcif -- in P1.1 GROUP 1 1 P 1 SYMOP 0.000000 0.000000 0.000000 1 0 0 0 1 0 0 0 1 1 -1.0 -1.0 -1.0 0 0 0 0 0 0 0 0 0 TRANM 0.000000 0.000000 0.000000 1 0 0 0 1 0 0 0 1 LTRANSL -1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 LORIENT -1 0 0 0 0 1.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 1.000000 LMATRIX 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 CELLP 13.950600 11.728100 23.450701 90.000000 98.813004 90.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 STRUC 1 Fe Fe1_1 1.0000 0.262450 0.353100 0.103800 1a 1 0.000000 0.000000 0.000000 1.00 2 Fe Fe1_2 1.0000 0.237550 0.853100 0.396200 1a 1 0.000000 0.000000 0.000000 1.00 3 Fe Fe1_3 1.0000 0.237550 0.646900 0.896200 1a 1 0.000000 0.000000 0.000000 1.00 4 Fe Fe1_4 1.0000 0.262450 0.146900 0.603800 1a 1 0.000000 0.000000 0.000000 1.00 5 Fe Fe1_5 1.0000 0.762450 0.353100 0.103800 1a 1 0.000000 0.000000 0.000000 1.00 6 Fe Fe1_6 1.0000 0.737550 0.853100 0.396200 1a 1 0.000000 0.000000 0.000000 1.00 7 Fe Fe1_7 1.0000 0.737550 0.646900 0.896200 1a 1 0.000000 0.000000 0.000000 1.00 8 Fe Fe1_8 1.0000 0.762450 0.146900 0.603800 1a 1 0.000000 0.000000 0.000000 1.00 9 Fe Fe2_1 1.0000 0.192400 0.581600 0.186000 1a 1 0.000000 0.000000 0.000000 1.00 10 Fe Fe2_2 1.0000 0.307600 0.081600 0.314000 1a 1 0.000000 0.000000 0.000000 1.00 11 Fe Fe2_3 1.0000 0.307600 0.418400 0.814000 1a 1 0.000000 0.000000 0.000000 1.00 12 Fe Fe2_4 1.0000 0.192400 0.918400 0.686000 1a 1 0.000000 0.000000 0.000000 1.00 13 Fe Fe2_5 1.0000 0.692400 0.581600 0.186000 1a 1 0.000000 0.000000 0.000000 1.00 14 Fe Fe2_6 1.0000 0.807600 0.081600 0.314000 1a 1 0.000000 0.000000 0.000000 1.00 15 Fe Fe2_7 1.0000 0.807600 0.418400 0.814000 1a 1 0.000000 0.000000 0.000000 1.00 16 Fe Fe2_8 1.0000 0.692400 0.918400 0.686000 1a 1 0.000000 0.000000 0.000000 1.00 17 Fe Fe3_1 1.0000 0.031000 0.399600 0.259500 1a 1 0.000000 0.000000 0.000000 1.00 18 Fe Fe3_2 1.0000 0.469000 0.899600 0.240500 1a 1 0.000000 0.000000 0.000000 1.00 19 Fe Fe3_3 1.0000 0.469000 0.600400 0.740500 1a 1 0.000000 0.000000 0.000000 1.00 20 Fe Fe3_4 1.0000 0.031000 0.100400 0.759500 1a 1 0.000000 0.000000 0.000000 1.00 21 Fe Fe3_5 1.0000 0.531000 0.399600 0.259500 1a 1 0.000000 0.000000 0.000000 1.00 22 Fe Fe3_6 1.0000 0.969000 0.899600 0.240500 1a 1 0.000000 0.000000 0.000000 1.00 23 Fe Fe3_7 1.0000 0.969000 0.600400 0.740500 1a 1 0.000000 0.000000 0.000000 1.00 24 Fe Fe3_8 1.0000 0.531000 0.100400 0.759500 1a 1 0.000000 0.000000 0.000000 1.00 25 Fe Fe4_1 1.0000 0.086950 0.152500 0.470700 1a 1 0.000000 0.000000 0.000000 1.00 26 Fe Fe4_2 1.0000 0.413050 0.652500 0.029300 1a 1 0.000000 0.000000 0.000000 1.00 27 Fe Fe4_3 1.0000 0.413050 0.847500 0.529300 1a 1 0.000000 0.000000 0.000000 1.00 28 Fe Fe4_4 1.0000 0.086950 0.347500 0.970700 1a 1 0.000000 0.000000 0.000000 1.00 29 Fe Fe4_5 1.0000 0.586950 0.152500 0.470700 1a 1 0.000000 0.000000 0.000000 1.00 30 Fe Fe4_6 1.0000 0.913050 0.652500 0.029300 1a 1 0.000000 0.000000 0.000000 1.00 31 Fe Fe4_7 1.0000 0.913050 0.847500 0.529300 1a 1 0.000000 0.000000 0.000000 1.00 32 Fe Fe4_8 1.0000 0.586950 0.347500 0.970700 1a 1 0.000000 0.000000 0.000000 1.00 33 Fe Fe5_1 1.0000 0.217950 0.381700 0.398800 1a 1 0.000000 0.000000 0.000000 1.00 34 Fe Fe5_2 1.0000 0.282050 0.881700 0.101200 1a 1 0.000000 0.000000 0.000000 1.00 35 Fe Fe5_3 1.0000 0.282050 0.618300 0.601200 1a 1 0.000000 0.000000 0.000000 1.00 36 Fe Fe5_4 1.0000 0.217950 0.118300 0.898800 1a 1 0.000000 0.000000 0.000000 1.00 37 Fe Fe5_5 1.0000 0.717950 0.381700 0.398800 1a 1 0.000000 0.000000 0.000000 1.00 38 Fe Fe5_6 1.0000 0.782050 0.881700 0.101200 1a 1 0.000000 0.000000 0.000000 1.00 39 Fe Fe5_7 1.0000 0.782050 0.618300 0.601200 1a 1 0.000000 0.000000 0.000000 1.00 40 Fe Fe5_8 1.0000 0.717950 0.118300 0.898800 1a 1 0.000000 0.000000 0.000000 1.00 41 Fe Fe6_1 1.0000 0.135350 0.104500 0.174600 1a 1 0.000000 0.000000 0.000000 1.00 42 Fe Fe6_2 1.0000 0.364650 0.604500 0.325400 1a 1 0.000000 0.000000 0.000000 1.00 43 Fe Fe6_3 1.0000 0.364650 0.895500 0.825400 1a 1 0.000000 0.000000 0.000000 1.00 44 Fe Fe6_4 1.0000 0.135350 0.395500 0.674600 1a 1 0.000000 0.000000 0.000000 1.00 45 Fe Fe6_5 1.0000 0.635350 0.104500 0.174600 1a 1 0.000000 0.000000 0.000000 1.00 46 Fe Fe6_6 1.0000 0.864650 0.604500 0.325400 1a 1 0.000000 0.000000 0.000000 1.00 47 Fe Fe6_7 1.0000 0.864650 0.895500 0.825400 1a 1 0.000000 0.000000 0.000000 1.00 48 Fe Fe6_8 1.0000 0.635350 0.395500 0.674600 1a 1 0.000000 0.000000 0.000000 1.00 49 Fe Fe7_1 1.0000 0.072900 0.621700 0.464400 1a 1 0.000000 0.000000 0.000000 1.00 50 Fe Fe7_2 1.0000 0.427100 0.121700 0.035600 1a 1 0.000000 0.000000 0.000000 1.00 51 Fe Fe7_3 1.0000 0.427100 0.378300 0.535600 1a 1 0.000000 0.000000 0.000000 1.00 52 Fe Fe7_4 1.0000 0.072900 0.878300 0.964400 1a 1 0.000000 0.000000 0.000000 1.00 53 Fe Fe7_5 1.0000 0.572900 0.621700 0.464400 1a 1 0.000000 0.000000 0.000000 1.00 54 Fe Fe7_6 1.0000 0.927100 0.121700 0.035600 1a 1 0.000000 0.000000 0.000000 1.00 55 Fe Fe7_7 1.0000 0.927100 0.378300 0.535600 1a 1 0.000000 0.000000 0.000000 1.00 56 Fe Fe7_8 1.0000 0.572900 0.878300 0.964400 1a 1 0.000000 0.000000 0.000000 1.00 0 0 0 0 0 0 0 THERI 0 1 Fe1_1 1.000000 2 Fe1_2 1.000000 3 Fe1_3 1.000000 4 Fe1_4 1.000000 5 Fe1_5 1.000000 6 Fe1_6 1.000000 7 Fe1_7 1.000000 8 Fe1_8 1.000000 9 Fe2_1 1.000000 10 Fe2_2 1.000000 11 Fe2_3 1.000000 12 Fe2_4 1.000000 13 Fe2_5 1.000000 14 Fe2_6 1.000000 15 Fe2_7 1.000000 16 Fe2_8 1.000000 17 Fe3_1 1.000000 18 Fe3_2 1.000000 19 Fe3_3 1.000000 20 Fe3_4 1.000000 21 Fe3_5 1.000000 22 Fe3_6 1.000000 23 Fe3_7 1.000000 24 Fe3_8 1.000000 25 Fe4_1 1.000000 26 Fe4_2 1.000000 27 Fe4_3 1.000000 28 Fe4_4 1.000000 29 Fe4_5 1.000000 30 Fe4_6 1.000000 31 Fe4_7 1.000000 32 Fe4_8 1.000000 33 Fe5_1 1.000000 34 Fe5_2 1.000000 35 Fe5_3 1.000000 36 Fe5_4 1.000000 37 Fe5_5 1.000000 38 Fe5_6 1.000000 39 Fe5_7 1.000000 40 Fe5_8 1.000000 41 Fe6_1 1.000000 42 Fe6_2 1.000000 43 Fe6_3 1.000000 44 Fe6_4 1.000000 45 Fe6_5 1.000000 46 Fe6_6 1.000000 47 Fe6_7 1.000000 48 Fe6_8 1.000000 49 Fe7_1 1.000000 50 Fe7_2 1.000000 51 Fe7_3 1.000000 52 Fe7_4 1.000000 53 Fe7_5 1.000000 54 Fe7_6 1.000000 55 Fe7_7 1.000000 56 Fe7_8 1.000000 0 0 0 SHAPE 0 0 0 0 0.000000 0 192 192 192 192 BOUND 0 1 0 1 0 1 0 0 0 0 0 SBOND 0 0 0 0 SITET 1 Fe1_1 1.2600 181 113 0 181 113 0 204 0 2 Fe1_2 1.2600 181 113 0 181 113 0 204 0 3 Fe1_3 1.2600 181 113 0 181 113 0 204 0 4 Fe1_4 1.2600 181 113 0 181 113 0 204 0 5 Fe1_5 1.2600 181 113 0 181 113 0 204 0 6 Fe1_6 1.2600 181 113 0 181 113 0 204 0 7 Fe1_7 1.2600 181 113 0 181 113 0 204 0 8 Fe1_8 1.2600 181 113 0 181 113 0 204 0 9 Fe2_1 1.2600 181 113 0 181 113 0 204 0 10 Fe2_2 1.2600 181 113 0 181 113 0 204 0 11 Fe2_3 1.2600 181 113 0 181 113 0 204 0 12 Fe2_4 1.2600 181 113 0 181 113 0 204 0 13 Fe2_5 1.2600 181 113 0 181 113 0 204 0 14 Fe2_6 1.2600 181 113 0 181 113 0 204 0 15 Fe2_7 1.2600 181 113 0 181 113 0 204 0 16 Fe2_8 1.2600 181 113 0 181 113 0 204 0 17 Fe3_1 1.2600 181 113 0 181 113 0 204 0 18 Fe3_2 1.2600 181 113 0 181 113 0 204 0 19 Fe3_3 1.2600 181 113 0 181 113 0 204 0 20 Fe3_4 1.2600 181 113 0 181 113 0 204 0 21 Fe3_5 1.2600 181 113 0 181 113 0 204 0 22 Fe3_6 1.2600 181 113 0 181 113 0 204 0 23 Fe3_7 1.2600 181 113 0 181 113 0 204 0 24 Fe3_8 1.2600 181 113 0 181 113 0 204 0 25 Fe4_1 1.2600 181 113 0 181 113 0 204 0 26 Fe4_2 1.2600 181 113 0 181 113 0 204 0 27 Fe4_3 1.2600 181 113 0 181 113 0 204 0 28 Fe4_4 1.2600 181 113 0 181 113 0 204 0 29 Fe4_5 1.2600 181 113 0 181 113 0 204 0 30 Fe4_6 1.2600 181 113 0 181 113 0 204 0 31 Fe4_7 1.2600 181 113 0 181 113 0 204 0 32 Fe4_8 1.2600 181 113 0 181 113 0 204 0 33 Fe5_1 1.2600 181 113 0 181 113 0 204 0 34 Fe5_2 1.2600 181 113 0 181 113 0 204 0 35 Fe5_3 1.2600 181 113 0 181 113 0 204 0 36 Fe5_4 1.2600 181 113 0 181 113 0 204 0 37 Fe5_5 1.2600 181 113 0 181 113 0 204 0 38 Fe5_6 1.2600 181 113 0 181 113 0 204 0 39 Fe5_7 1.2600 181 113 0 181 113 0 204 0 40 Fe5_8 1.2600 181 113 0 181 113 0 204 0 41 Fe6_1 1.2600 181 113 0 181 113 0 204 0 42 Fe6_2 1.2600 181 113 0 181 113 0 204 0 43 Fe6_3 1.2600 181 113 0 181 113 0 204 0 44 Fe6_4 1.2600 181 113 0 181 113 0 204 0 45 Fe6_5 1.2600 181 113 0 181 113 0 204 0 46 Fe6_6 1.2600 181 113 0 181 113 0 204 0 47 Fe6_7 1.2600 181 113 0 181 113 0 204 0 48 Fe6_8 1.2600 181 113 0 181 113 0 204 0 49 Fe7_1 1.2600 181 113 0 181 113 0 204 0 50 Fe7_2 1.2600 181 113 0 181 113 0 204 0 51 Fe7_3 1.2600 181 113 0 181 113 0 204 0 52 Fe7_4 1.2600 181 113 0 181 113 0 204 0 53 Fe7_5 1.2600 181 113 0 181 113 0 204 0 54 Fe7_6 1.2600 181 113 0 181 113 0 204 0 55 Fe7_7 1.2600 181 113 0 181 113 0 204 0 56 Fe7_8 1.2600 181 113 0 181 113 0 204 0 0 0 0 0 0 0 VECTR 1 1.02783 0.00000 1.45654 0 1 0 0 0 0 0 0 0 0 0 2 -1.02783 0.00000 -1.45654 0 2 0 0 0 0 0 0 0 0 0 3 1.02783 0.00000 1.45654 0 3 0 0 0 0 0 0 0 0 0 4 -1.02783 0.00000 -1.45654 0 4 0 0 0 0 0 0 0 0 0 5 -1.02783 0.00000 -1.45654 0 5 0 0 0 0 0 0 0 0 0 6 1.02783 0.00000 1.45654 0 6 0 0 0 0 0 0 0 0 0 7 -1.02783 0.00000 -1.45654 0 7 0 0 0 0 0 0 0 0 0 8 1.02783 0.00000 1.45654 0 8 0 0 0 0 0 0 0 0 0 9 -0.81390 0.00000 -1.11401 0 9 0 0 0 0 0 0 0 0 0 10 0.81390 0.00000 1.11401 0 10 0 0 0 0 0 0 0 0 0 11 -0.81390 0.00000 -1.11401 0 11 0 0 0 0 0 0 0 0 0 12 0.81390 0.00000 1.11401 0 12 0 0 0 0 0 0 0 0 0 13 0.81390 0.00000 1.11401 0 13 0 0 0 0 0 0 0 0 0 14 -0.81390 0.00000 -1.11401 0 14 0 0 0 0 0 0 0 0 0 15 0.81390 0.00000 1.11401 0 15 0 0 0 0 0 0 0 0 0 16 -0.81390 0.00000 -1.11401 0 16 0 0 0 0 0 0 0 0 0 17 0.68570 0.00000 1.02803 0 17 0 0 0 0 0 0 0 0 0 18 -0.68570 0.00000 -1.02803 0 18 0 0 0 0 0 0 0 0 0 19 0.68570 0.00000 1.02803 0 19 0 0 0 0 0 0 0 0 0 20 -0.68570 0.00000 -1.02803 0 20 0 0 0 0 0 0 0 0 0 21 -0.68570 0.00000 -1.02803 0 21 0 0 0 0 0 0 0 0 0 22 0.68570 0.00000 1.02803 0 22 0 0 0 0 0 0 0 0 0 23 -0.68570 0.00000 -1.02803 0 23 0 0 0 0 0 0 0 0 0 24 0.68570 0.00000 1.02803 0 24 0 0 0 0 0 0 0 0 0 25 0.81381 0.00000 1.24245 0 25 0 0 0 0 0 0 0 0 0 26 -0.81381 0.00000 -1.24245 0 26 0 0 0 0 0 0 0 0 0 27 0.81381 0.00000 1.24245 0 27 0 0 0 0 0 0 0 0 0 28 -0.81381 0.00000 -1.24245 0 28 0 0 0 0 0 0 0 0 0 29 -0.81381 0.00000 -1.24245 0 29 0 0 0 0 0 0 0 0 0 30 0.81381 0.00000 1.24245 0 30 0 0 0 0 0 0 0 0 0 31 -0.81381 0.00000 -1.24245 0 31 0 0 0 0 0 0 0 0 0 32 0.81381 0.00000 1.24245 0 32 0 0 0 0 0 0 0 0 0 33 -1.02834 0.00000 -1.41405 0 33 0 0 0 0 0 0 0 0 0 34 1.02834 0.00000 1.41405 0 34 0 0 0 0 0 0 0 0 0 35 -1.02834 0.00000 -1.41405 0 35 0 0 0 0 0 0 0 0 0 36 1.02834 0.00000 1.41405 0 36 0 0 0 0 0 0 0 0 0 37 1.02834 0.00000 1.41405 0 37 0 0 0 0 0 0 0 0 0 38 -1.02834 0.00000 -1.41405 0 38 0 0 0 0 0 0 0 0 0 39 1.02834 0.00000 1.41405 0 39 0 0 0 0 0 0 0 0 0 40 -1.02834 0.00000 -1.41405 0 40 0 0 0 0 0 0 0 0 0 41 -0.59960 0.00000 -1.54252 0 41 0 0 0 0 0 0 0 0 0 42 0.59960 0.00000 1.54252 0 42 0 0 0 0 0 0 0 0 0 43 -0.59960 0.00000 -1.54252 0 43 0 0 0 0 0 0 0 0 0 44 0.59960 0.00000 1.54252 0 44 0 0 0 0 0 0 0 0 0 45 0.59960 0.00000 1.54252 0 45 0 0 0 0 0 0 0 0 0 46 -0.59960 0.00000 -1.54252 0 46 0 0 0 0 0 0 0 0 0 47 0.59960 0.00000 1.54252 0 47 0 0 0 0 0 0 0 0 0 48 -0.59960 0.00000 -1.54252 0 48 0 0 0 0 0 0 0 0 0 49 0.55695 0.00000 1.79912 0 49 0 0 0 0 0 0 0 0 0 50 -0.55695 0.00000 -1.79912 0 50 0 0 0 0 0 0 0 0 0 51 0.55695 0.00000 1.79912 0 51 0 0 0 0 0 0 0 0 0 52 -0.55695 0.00000 -1.79912 0 52 0 0 0 0 0 0 0 0 0 53 -0.55695 0.00000 -1.79912 0 53 0 0 0 0 0 0 0 0 0 54 0.55695 0.00000 1.79912 0 54 0 0 0 0 0 0 0 0 0 55 -0.55695 0.00000 -1.79912 0 55 0 0 0 0 0 0 0 0 0 56 0.55695 0.00000 1.79912 0 56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 VECTT 1 0.500 255 0 0 1 2 0.500 255 0 0 1 3 0.500 255 0 0 1 4 0.500 255 0 0 1 5 0.500 255 0 0 1 6 0.500 255 0 0 1 7 0.500 255 0 0 1 8 0.500 255 0 0 1 9 0.500 255 0 0 1 10 0.500 255 0 0 1 11 0.500 255 0 0 1 12 0.500 255 0 0 1 13 0.500 255 0 0 1 14 0.500 255 0 0 1 15 0.500 255 0 0 1 16 0.500 255 0 0 1 17 0.500 255 0 0 1 18 0.500 255 0 0 1 19 0.500 255 0 0 1 20 0.500 255 0 0 1 21 0.500 255 0 0 1 22 0.500 255 0 0 1 23 0.500 255 0 0 1 24 0.500 255 0 0 1 25 0.500 255 0 0 1 26 0.500 255 0 0 1 27 0.500 255 0 0 1 28 0.500 255 0 0 1 29 0.500 255 0 0 1 30 0.500 255 0 0 1 31 0.500 255 0 0 1 32 0.500 255 0 0 1 33 0.500 255 0 0 1 34 0.500 255 0 0 1 35 0.500 255 0 0 1 36 0.500 255 0 0 1 37 0.500 255 0 0 1 38 0.500 255 0 0 1 39 0.500 255 0 0 1 40 0.500 255 0 0 1 41 0.500 255 0 0 1 42 0.500 255 0 0 1 43 0.500 255 0 0 1 44 0.500 255 0 0 1 45 0.500 255 0 0 1 46 0.500 255 0 0 1 47 0.500 255 0 0 1 48 0.500 255 0 0 1 49 0.500 255 0 0 1 50 0.500 255 0 0 1 51 0.500 255 0 0 1 52 0.500 255 0 0 1 53 0.500 255 0 0 1 54 0.500 255 0 0 1 55 0.500 255 0 0 1 56 0.500 255 0 0 1 0 0 0 0 0 SPLAN 0 0 0 0 LBLAT -1 LBLSP -1 DLATM -1 DLBND -1 DLPLY -1 PLN2D 0 0 0 0 ATOMT 0 0 0 0 0 0 SCENE