#VESTA_FORMAT_VERSION 3.1.9 CRYSTAL TITLE bcs_file_29375_Cx_setting_as_PRB_paper.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 10.460000 6.100000 4.744000 90.000000 90.000000 90.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 STRUC 1 Li Li1_1 1.0000 0.000000 0.000000 0.000000 1a 1 0.000000 0.000000 0.000000 1.00 2 Li Li1_2 1.0000 0.500000 0.500000 0.500000 1a 1 0.000000 0.000000 0.000000 1.00 3 Li Li1_3 1.0000 0.000000 0.500000 0.000000 1a 1 0.000000 0.000000 0.000000 1.00 4 Li Li1_4 1.0000 0.500000 0.000000 0.500000 1a 1 0.000000 0.000000 0.000000 1.00 5 Mn Mn1_1 1.0000 0.718300 0.750000 0.028100 1a 1 0.000000 0.000000 0.000000 1.00 6 Mn Mn1_2 1.0000 0.218300 0.750000 0.471900 1a 1 0.000000 0.000000 0.000000 1.00 7 Mn Mn1_3 1.0000 0.281700 0.250000 0.971900 1a 1 0.000000 0.000000 0.000000 1.00 8 Mn Mn1_4 1.0000 0.781700 0.250000 0.528100 1a 1 0.000000 0.000000 0.000000 1.00 9 P P1_1 1.0000 0.907700 0.750000 0.591900 1a 1 0.000000 0.000000 0.000000 1.00 10 P P1_2 1.0000 0.407700 0.750000 0.908100 1a 1 0.000000 0.000000 0.000000 1.00 11 P P1_3 1.0000 0.092300 0.250000 0.408100 1a 1 0.000000 0.000000 0.000000 1.00 12 P P1_4 1.0000 0.592300 0.250000 0.091900 1a 1 0.000000 0.000000 0.000000 1.00 13 O O1_1 1.0000 0.903200 0.750000 0.266400 1a 1 0.000000 0.000000 0.000000 1.00 14 O O1_2 1.0000 0.403200 0.750000 0.233600 1a 1 0.000000 0.000000 0.000000 1.00 15 O O1_3 1.0000 0.096800 0.250000 0.733600 1a 1 0.000000 0.000000 0.000000 1.00 16 O O1_4 1.0000 0.596800 0.250000 0.766400 1a 1 0.000000 0.000000 0.000000 1.00 17 O O2_1 1.0000 0.543900 0.750000 0.792700 1a 1 0.000000 0.000000 0.000000 1.00 18 O O2_2 1.0000 0.043900 0.750000 0.707300 1a 1 0.000000 0.000000 0.000000 1.00 19 O O2_3 1.0000 0.456100 0.250000 0.207300 1a 1 0.000000 0.000000 0.000000 1.00 20 O O2_4 1.0000 0.956100 0.250000 0.292700 1a 1 0.000000 0.000000 0.000000 1.00 21 O O3_1 1.0000 0.839100 0.950800 0.721900 1a 1 0.000000 0.000000 0.000000 1.00 22 O O3_2 1.0000 0.339100 0.549200 0.778100 1a 1 0.000000 0.000000 0.000000 1.00 23 O O3_3 1.0000 0.160900 0.450800 0.278100 1a 1 0.000000 0.000000 0.000000 1.00 24 O O3_4 1.0000 0.660900 0.049200 0.221900 1a 1 0.000000 0.000000 0.000000 1.00 25 O O3_5 1.0000 0.160900 0.049200 0.278100 1a 1 0.000000 0.000000 0.000000 1.00 26 O O3_6 1.0000 0.660900 0.450800 0.221900 1a 1 0.000000 0.000000 0.000000 1.00 27 O O3_7 1.0000 0.839100 0.549200 0.721900 1a 1 0.000000 0.000000 0.000000 1.00 28 O O3_8 1.0000 0.339100 0.950800 0.778100 1a 1 0.000000 0.000000 0.000000 1.00 0 0 0 0 0 0 0 THERI 0 1 Li1_1 1.000000 2 Li1_2 1.000000 3 Li1_3 1.000000 4 Li1_4 1.000000 5 Mn1_1 1.000000 6 Mn1_2 1.000000 7 Mn1_3 1.000000 8 Mn1_4 1.000000 9 P1_1 1.000000 10 P1_2 1.000000 11 P1_3 1.000000 12 P1_4 1.000000 13 O1_1 1.000000 14 O1_2 1.000000 15 O1_3 1.000000 16 O1_4 1.000000 17 O2_1 1.000000 18 O2_2 1.000000 19 O2_3 1.000000 20 O2_4 1.000000 21 O3_1 1.000000 22 O3_2 1.000000 23 O3_3 1.000000 24 O3_4 1.000000 25 O3_5 1.000000 26 O3_6 1.000000 27 O3_7 1.000000 28 O3_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 1 P O 0.00000 1.60000 0 1 1 0 1 0.250 1.000 180 180 180 2 Mn O 0.00000 2.50000 0 1 1 0 1 0.250 1.000 180 180 180 0 0 0 0 SITET 1 Li1_1 0.8000 134 224 116 134 224 116 40 0 2 Li1_2 0.8000 134 224 116 134 224 116 40 0 3 Li1_3 0.8000 134 224 116 134 224 116 40 0 4 Li1_4 0.8000 134 224 116 134 224 116 40 0 5 Mn1_1 1.3700 168 8 158 168 8 158 40 0 6 Mn1_2 1.3700 168 8 158 168 8 158 40 0 7 Mn1_3 1.3700 168 8 158 168 8 158 40 0 8 Mn1_4 1.3700 168 8 158 168 8 158 40 0 9 P1_1 1.1000 192 156 194 192 156 194 40 0 10 P1_2 1.1000 192 156 194 192 156 194 40 0 11 P1_3 1.1000 192 156 194 192 156 194 40 0 12 P1_4 1.1000 192 156 194 192 156 194 40 0 13 O1_1 0.7400 254 3 0 254 3 0 40 0 14 O1_2 0.7400 254 3 0 254 3 0 40 0 15 O1_3 0.7400 254 3 0 254 3 0 40 0 16 O1_4 0.7400 254 3 0 254 3 0 40 0 17 O2_1 0.7400 254 3 0 254 3 0 40 0 18 O2_2 0.7400 254 3 0 254 3 0 40 0 19 O2_3 0.7400 254 3 0 254 3 0 40 0 20 O2_4 0.7400 254 3 0 254 3 0 40 0 21 O3_1 0.7400 254 3 0 254 3 0 40 0 22 O3_2 0.7400 254 3 0 254 3 0 40 0 23 O3_3 0.7400 254 3 0 254 3 0 40 0 24 O3_4 0.7400 254 3 0 254 3 0 40 0 25 O3_5 0.7400 254 3 0 254 3 0 40 0 26 O3_6 0.7400 254 3 0 254 3 0 40 0 27 O3_7 0.7400 254 3 0 254 3 0 40 0 28 O3_8 0.7400 254 3 0 254 3 0 40 0 0 0 0 0 0 0 VECTR 1 -1.19000 0.00000 0.00000 0 5 0 0 0 0 0 0 0 0 0 2 -1.19000 0.00000 0.00000 0 6 0 0 0 0 0 0 0 0 0 3 1.19000 0.00000 0.00000 0 7 0 0 0 0 0 0 0 0 0 4 1.19000 0.00000 0.00000 0 8 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 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 -0.026016 0.745665 0.665813 0.000000 0.991387 -0.066270 0.112956 0.000000 0.128351 0.663017 -0.737519 0.000000 0.000000 0.000000 0.000000 1.000000 0.000 0.000 0.000 1.000 HBOND 0 2 STYLE DISPF 16479 MODEL 2 1 0 SURFS 0 1 1 SECTS 96 1 FORMS 0 1 ATOMS 0 0 BONDS 1 POLYS 2 FORMP 1 1.0 0 0 0 ATOMP 24 24 0 50 2.0 0 BONDP 1 16 0.250 1.000 180 180 180 POLYP 40 1 1.000 30 30 30 TEX3P 1 0.00000E+00 1.00000E+00 SECTP 1 0.00000E+00 1.00000E+00 0.00000E+00 HKLPP 192 1 1.000 255 0 255 UCOLP 0 1 1.000 0 0 0 COMPS 1 LABEL 1 12 1.000 0 PROJT 0 0.962 BKGRC 255 255 255 DPTHQ 1 -0.5000 3.5000 LIGHT0 1 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 20.000000 0.000000 0.000000 0.000000 -1.000000 26 26 26 255 179 179 179 255 255 255 255 255 LIGHT1 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 20.000000 0.000000 0.000000 0.000000 -1.000000 0 0 0 0 0 0 0 0 0 0 0 0 LIGHT2 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 20.000000 0.000000 0.000000 0.000000 -1.000000 0 0 0 0 0 0 0 0 0 0 0 0 LIGHT3 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 20.000000 0.000000 0.000000 0.000000 -1.000000 0 0 0 0 0 0 0 0 0 0 0 0 ATOMM 204 204 204 255 25.600 BONDM 255 255 255 255 128.000 POLYM 255 255 255 255 128.000 SURFM 0 0 0 255 128.000 FORMM 255 255 255 255 128.000 HKLPM 255 255 255 255 128.000