TITLE Cu(1) edge of yttrium barium copper oxide ( 123 , ybco) TITLE structure from: Sharma, et al, Physica C 174, p.409, (1991) CONTROL 1 1 1 1 PRINT 1 0 0 0 HOLE 1 1.0 RMAX 6.95890 XANES 1 DEBYE 30 210 POTENTIALS 0 29 Cu 1 8 O 2 56 Ba 3 29 Cu 4 39 Y ATOMS 0.00000 0.00000 0.00000 0 Cu1 0.00000 0.00000 0.00000 -1.85965 1 O4 1.85965 0.00000 0.00000 1.85965 1 O4 1.85965 0.00000 1.94065 0.00000 1 O1 1.94065 0.00000 -1.94065 0.00000 1 O1 1.94065 1.90598 -1.94065 -2.14041 2 Ba1 3.46125 -1.90598 1.94065 -2.14041 2 Ba1 3.46125 1.90598 1.94065 -2.14041 2 Ba1 3.46125 -1.90598 1.94065 2.14041 2 Ba1 3.46125 1.90598 -1.94065 2.14041 2 Ba1 3.46125 1.90598 1.94065 2.14041 2 Ba1 3.46125 -1.90598 -1.94065 2.14041 2 Ba1 3.46125 -1.90598 -1.94065 -2.14041 2 Ba1 3.46125 -3.81196 0.00000 0.00000 3 Cu1 3.81196 3.81196 0.00000 0.00000 3 Cu1 3.81196 0.00000 3.88130 0.00000 3 Cu1 3.88130 0.00000 -3.88130 0.00000 3 Cu1 3.88130 0.00000 0.00000 4.12729 3 Cu2 4.12729 0.00000 0.00000 -4.12729 3 Cu2 4.12729 3.81196 0.00000 -1.85965 1 O4 4.24138 -3.81196 0.00000 -1.85965 1 O4 4.24138 -3.81196 0.00000 1.85965 1 O4 4.24138 3.81196 0.00000 1.85965 1 O4 4.24138 -3.81196 -1.94065 0.00000 1 O1 4.27752 -3.81196 1.94065 0.00000 1 O1 4.27752 3.81196 1.94065 0.00000 1 O1 4.27752 3.81196 -1.94065 0.00000 1 O1 4.27752 0.00000 -3.88130 -1.85965 1 O4 4.30381 0.00000 3.88130 1.85965 1 O4 4.30381 0.00000 3.88130 -1.85965 1 O4 4.30381 0.00000 -3.88130 1.85965 1 O4 4.30381 -1.90598 0.00000 -4.40270 1 O2 4.79756 1.90598 0.00000 4.40270 1 O2 4.79756 -1.90598 0.00000 4.40270 1 O2 4.79756 1.90598 0.00000 -4.40270 1 O2 4.79756 0.00000 1.94065 -4.40154 1 O3 4.81037 0.00000 -1.94065 4.40154 1 O3 4.81037 0.00000 1.94065 4.40154 1 O3 4.81037 0.00000 -1.94065 -4.40154 1 O3 4.81037 -3.81196 3.88130 0.00000 3 Cu1 5.44018 3.81196 -3.88130 0.00000 3 Cu1 5.44018 3.81196 3.88130 0.00000 3 Cu1 5.44018 -3.81196 -3.88130 0.00000 3 Cu1 5.44018 3.81196 0.00000 4.12729 3 Cu2 5.61833 -3.81196 0.00000 -4.12729 3 Cu2 5.61833 3.81196 0.00000 -4.12729 3 Cu2 5.61833 -3.81196 0.00000 4.12729 3 Cu2 5.61833 0.00000 3.88130 4.12729 3 Cu2 5.66560 0.00000 -3.88130 -4.12729 3 Cu2 5.66560 0.00000 3.88130 -4.12729 3 Cu2 5.66560 0.00000 -3.88130 4.12729 3 Cu2 5.66560 3.81196 -3.88130 1.85965 1 O4 5.74925 -3.81196 -3.88130 -1.85965 1 O4 5.74925 3.81196 3.88130 -1.85965 1 O4 5.74925 -3.81196 -3.88130 1.85965 1 O4 5.74925 3.81196 -3.88130 -1.85965 1 O4 5.74925 -3.81196 3.88130 -1.85965 1 O4 5.74925 -3.81196 3.88130 1.85965 1 O4 5.74925 3.81196 3.88130 1.85965 1 O4 5.74925 0.00000 -5.82195 0.00000 1 O1 5.82195 0.00000 5.82195 0.00000 1 O1 5.82195 3.81196 1.94065 -4.40154 1 O3 6.13765 -3.81196 -1.94065 -4.40154 1 O3 6.13765 3.81196 -1.94065 -4.40154 1 O3 6.13765 3.81196 1.94065 4.40154 1 O3 6.13765 3.81196 -1.94065 4.40154 1 O3 6.13765 -3.81196 -1.94065 4.40154 1 O3 6.13765 -3.81196 1.94065 4.40154 1 O3 6.13765 -3.81196 1.94065 -4.40154 1 O3 6.13765 1.90598 -3.88130 -4.40270 1 O2 6.17098 -1.90598 3.88130 4.40270 1 O2 6.17098 -1.90598 -3.88130 -4.40270 1 O2 6.17098 1.90598 3.88130 4.40270 1 O2 6.17098 1.90598 3.88130 -4.40270 1 O2 6.17098 -1.90598 -3.88130 4.40270 1 O2 6.17098 -1.90598 3.88130 -4.40270 1 O2 6.17098 1.90598 -3.88130 4.40270 1 O2 6.17098 5.71794 1.94065 2.14041 2 Ba1 6.40643 5.71794 1.94065 -2.14041 2 Ba1 6.40643 5.71794 -1.94065 2.14041 2 Ba1 6.40643 -5.71794 -1.94065 -2.14041 2 Ba1 6.40643 5.71794 -1.94065 -2.14041 2 Ba1 6.40643 -5.71794 -1.94065 2.14041 2 Ba1 6.40643 -5.71794 1.94065 2.14041 2 Ba1 6.40643 -5.71794 1.94065 -2.14041 2 Ba1 6.40643 1.90598 -1.94065 5.82014 4 Y1 6.42440 1.90598 -1.94065 -5.82014 4 Y1 6.42440 -1.90598 1.94065 -5.82014 4 Y1 6.42440 -1.90598 -1.94065 -5.82014 4 Y1 6.42440 1.90598 1.94065 5.82014 4 Y1 6.42440 1.90598 1.94065 -5.82014 4 Y1 6.42440 -1.90598 -1.94065 5.82014 4 Y1 6.42440 -1.90598 1.94065 5.82014 4 Y1 6.42440 1.90598 -5.82195 2.14041 2 Ba1 6.48916 1.90598 -5.82195 -2.14041 2 Ba1 6.48916 -1.90598 5.82195 2.14041 2 Ba1 6.48916 -1.90598 -5.82195 -2.14041 2 Ba1 6.48916 1.90598 5.82195 2.14041 2 Ba1 6.48916 1.90598 5.82195 -2.14041 2 Ba1 6.48916 -1.90598 5.82195 -2.14041 2 Ba1 6.48916 -1.90598 -5.82195 2.14041 2 Ba1 6.48916 3.81196 3.88130 4.12729 3 Cu2 6.82862 3.81196 -3.88130 4.12729 3 Cu2 6.82862 -3.81196 3.88130 4.12729 3 Cu2 6.82862 3.81196 3.88130 -4.12729 3 Cu2 6.82862 3.81196 -3.88130 -4.12729 3 Cu2 6.82862 -3.81196 3.88130 -4.12729 3 Cu2 6.82862 -3.81196 -3.88130 -4.12729 3 Cu2 6.82862 -3.81196 -3.88130 4.12729 3 Cu2 6.82862 -3.81196 -5.82195 0.00000 1 O1 6.95889 3.81196 -5.82195 0.00000 1 O1 6.95889 -3.81196 5.82195 0.00000 1 O1 6.95889 3.81196 5.82195 0.00000 1 O1 6.95889 END