#VESTA_FORMAT_VERSION 3.1.9 CRYSTAL TITLE PbNiO3_R3c_Magn_isocif.txt -- 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 5.359000 5.359000 14.209700 90.000000 90.000000 120.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 STRUC 1 Pb Pb1_1 1.0000 0.000000 0.000000 0.289800 1a 1 0.000000 0.000000 0.000000 1.00 2 Pb Pb1_2 1.0000 0.000000 0.000000 0.789800 1a 1 0.000000 0.000000 0.000000 1.00 3 Pb Pb1_3 1.0000 0.333333 0.666667 0.956467 1a 1 0.000000 0.000000 0.000000 1.00 4 Pb Pb1_4 1.0000 0.666667 0.333333 0.623133 1a 1 0.000000 0.000000 0.000000 1.00 5 Pb Pb1_5 1.0000 0.333333 0.666667 0.456467 1a 1 0.000000 0.000000 0.000000 1.00 6 Pb Pb1_6 1.0000 0.666667 0.333333 0.123133 1a 1 0.000000 0.000000 0.000000 1.00 7 O O1_1 1.0000 0.046800 0.357900 0.068700 1a 1 0.000000 0.000000 0.000000 1.00 8 O O1_2 1.0000 0.642100 0.688900 0.068700 1a 1 0.000000 0.000000 0.000000 1.00 9 O O1_3 1.0000 0.311100 0.953200 0.068700 1a 1 0.000000 0.000000 0.000000 1.00 10 O O1_4 1.0000 0.642100 0.953200 0.568700 1a 1 0.000000 0.000000 0.000000 1.00 11 O O1_5 1.0000 0.046800 0.688900 0.568700 1a 1 0.000000 0.000000 0.000000 1.00 12 O O1_6 1.0000 0.311100 0.357900 0.568700 1a 1 0.000000 0.000000 0.000000 1.00 13 O O1_7 1.0000 0.380133 0.024567 0.735367 1a 1 0.000000 0.000000 0.000000 1.00 14 O O1_8 1.0000 0.713467 0.691233 0.402033 1a 1 0.000000 0.000000 0.000000 1.00 15 O O1_9 1.0000 0.975433 0.355567 0.735367 1a 1 0.000000 0.000000 0.000000 1.00 16 O O1_10 1.0000 0.977767 0.286533 0.402033 1a 1 0.000000 0.000000 0.000000 1.00 17 O O1_11 1.0000 0.644433 0.619867 0.735367 1a 1 0.000000 0.000000 0.000000 1.00 18 O O1_12 1.0000 0.308767 0.022233 0.402033 1a 1 0.000000 0.000000 0.000000 1.00 19 O O1_13 1.0000 0.975433 0.619867 0.235367 1a 1 0.000000 0.000000 0.000000 1.00 20 O O1_14 1.0000 0.380133 0.355567 0.235367 1a 1 0.000000 0.000000 0.000000 1.00 21 O O1_15 1.0000 0.644433 0.024567 0.235367 1a 1 0.000000 0.000000 0.000000 1.00 22 O O1_16 1.0000 0.308767 0.286533 0.902033 1a 1 0.000000 0.000000 0.000000 1.00 23 O O1_17 1.0000 0.713467 0.022233 0.902033 1a 1 0.000000 0.000000 0.000000 1.00 24 O O1_18 1.0000 0.977767 0.691233 0.902033 1a 1 0.000000 0.000000 0.000000 1.00 25 Ni Ni1_1 1.0000 0.000000 0.000000 0.000000 1a 1 0.000000 0.000000 0.000000 1.00 26 Ni Ni1_2 1.0000 0.000000 0.000000 0.500000 1a 1 0.000000 0.000000 0.000000 1.00 27 Ni Ni1_3 1.0000 0.333333 0.666667 0.666667 1a 1 0.000000 0.000000 0.000000 1.00 28 Ni Ni1_4 1.0000 0.666667 0.333333 0.333333 1a 1 0.000000 0.000000 0.000000 1.00 29 Ni Ni1_5 1.0000 0.333333 0.666667 0.166667 1a 1 0.000000 0.000000 0.000000 1.00 30 Ni Ni1_6 1.0000 0.666667 0.333333 0.833333 1a 1 0.000000 0.000000 0.000000 1.00 0 0 0 0 0 0 0 THERI 0 1 Pb1_1 1.000000 2 Pb1_2 1.000000 3 Pb1_3 1.000000 4 Pb1_4 1.000000 5 Pb1_5 1.000000 6 Pb1_6 1.000000 7 O1_1 1.000000 8 O1_2 1.000000 9 O1_3 1.000000 10 O1_4 1.000000 11 O1_5 1.000000 12 O1_6 1.000000 13 O1_7 1.000000 14 O1_8 1.000000 15 O1_9 1.000000 16 O1_10 1.000000 17 O1_11 1.000000 18 O1_12 1.000000 19 O1_13 1.000000 20 O1_14 1.000000 21 O1_15 1.000000 22 O1_16 1.000000 23 O1_17 1.000000 24 O1_18 1.000000 25 Ni1_1 1.000000 26 Ni1_2 1.000000 27 Ni1_3 1.000000 28 Ni1_4 1.000000 29 Ni1_5 1.000000 30 Ni1_6 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 Ni O 0.00000 3.00000 0 1 1 0 1 0.250 1.000 180 180 180 0 0 0 0 SITET 1 Pb1_1 1.2000 82 83 91 82 83 91 46 0 2 Pb1_2 1.2000 82 83 91 82 83 91 46 0 3 Pb1_3 1.2000 82 83 91 82 83 91 46 0 4 Pb1_4 1.2000 82 83 91 82 83 91 46 0 5 Pb1_5 1.2000 82 83 91 82 83 91 46 0 6 Pb1_6 1.2000 82 83 91 82 83 91 46 0 7 O1_1 0.3000 254 3 0 254 3 0 46 0 8 O1_2 0.3000 254 3 0 254 3 0 46 0 9 O1_3 0.3000 254 3 0 254 3 0 46 0 10 O1_4 0.3000 254 3 0 254 3 0 46 0 11 O1_5 0.3000 254 3 0 254 3 0 46 0 12 O1_6 0.3000 254 3 0 254 3 0 46 0 13 O1_7 0.3000 254 3 0 254 3 0 46 0 14 O1_8 0.3000 254 3 0 254 3 0 46 0 15 O1_9 0.3000 254 3 0 254 3 0 46 0 16 O1_10 0.3000 254 3 0 254 3 0 46 0 17 O1_11 0.3000 254 3 0 254 3 0 46 0 18 O1_12 0.3000 254 3 0 254 3 0 46 0 19 O1_13 0.3000 254 3 0 254 3 0 46 0 20 O1_14 0.3000 254 3 0 254 3 0 46 0 21 O1_15 0.3000 254 3 0 254 3 0 46 0 22 O1_16 0.3000 254 3 0 254 3 0 46 0 23 O1_17 0.3000 254 3 0 254 3 0 46 0 24 O1_18 0.3000 254 3 0 254 3 0 46 0 25 Ni1_1 1.2500 183 187 189 183 187 189 46 0 26 Ni1_2 1.2500 183 187 189 183 187 189 46 0 27 Ni1_3 1.2500 183 187 189 183 187 189 46 0 28 Ni1_4 1.2500 183 187 189 183 187 189 46 0 29 Ni1_5 1.2500 183 187 189 183 187 189 46 0 30 Ni1_6 1.2500 183 187 189 183 187 189 46 0 0 0 0 0 0 0 VECTR 1 0.00000 0.00000 1.34000 0 25 0 0 0 0 0 0 0 0 0 2 0.00000 0.00000 -1.34000 0 26 0 0 0 0 0 0 0 0 0 3 0.00000 0.00000 1.34000 0 27 0 0 0 0 0 0 0 0 0 4 0.00000 0.00000 1.34000 0 28 0 0 0 0 0 0 0 0 0 5 0.00000 0.00000 -1.34000 0 29 0 0 0 0 0 0 0 0 0 6 0.00000 0.00000 -1.34000 0 30 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 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 -0.793099 0.609002 0.010567 0.000000 -0.135427 -0.193227 0.971763 0.000000 0.593847 0.769273 0.235724 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 46 1 1.000 34 34 34 TEX3P 1 0.00000E+00 1.00000E+00 SECTP 1 5.00000E-01 5.00000E-01 0.00000E+00 HKLPP 192 1 1.000 255 0 255 UCOLP 0 1 2.300 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