PuC-PM F 2 RELA 9.382494 9.382494 9.382494 90.000000 90.000000 90.000000 1 0.00000000 0.00000000 0.00000000 1 Pu NPT= 781 R0=0.00001000 RMT= 2.4700 Z: 94.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 2 0.50000000 0.50000000 0.50000000 1 C NPT= 781 R0=0.00010000 RMT= 2.1900 Z: 6.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 Bravais Matrix: 0.00000 0.50000 0.50000 0.50000 0.00000 0.50000 0.50000 0.50000 0.00000 Bond-Valence Sums are calculated for current lattice parameters and rescaled ones by 1 %. (You can put scaling into .latcalib) ATOM: 1 EQUIV. 1 Pu AT 0.00000 0.00000 0.00000 RMT( 1)=2.47000 AND RMT( 2)=2.19000 SUMS TO 4.66000 LT. NN-DIST= 4.69125 ATOM: 2 C AT 0.0000 0.0000 -0.5000 IS 4.69125 A.U. 2.48250 ANG ATOM: 2 C AT 0.0000 -0.5000 0.0000 IS 4.69125 A.U. 2.48250 ANG ATOM: 2 C AT 0.5000 0.0000 0.0000 IS 4.69125 A.U. 2.48250 ANG ATOM: 2 C AT -0.5000 0.0000 0.0000 IS 4.69125 A.U. 2.48250 ANG ATOM: 2 C AT 0.0000 0.5000 0.0000 IS 4.69125 A.U. 2.48250 ANG ATOM: 2 C AT 0.0000 0.0000 0.5000 IS 4.69125 A.U. 2.48250 ANG ATOM: 1 Pu AT 0.0000 -0.5000 -0.5000 IS 6.63443 A.U. 3.51079 ANG ATOM: 1 Pu AT 0.5000 0.0000 -0.5000 IS 6.63443 A.U. 3.51079 ANG ATOM: 1 Pu AT 0.5000 -0.5000 0.0000 IS 6.63443 A.U. 3.51079 ANG ATOM: 1 Pu AT -0.5000 0.0000 -0.5000 IS 6.63443 A.U. 3.51079 ANG ATOM: 1 Pu AT 0.0000 0.5000 -0.5000 IS 6.63443 A.U. 3.51079 ANG ATOM: 1 Pu AT -0.5000 -0.5000 0.0000 IS 6.63443 A.U. 3.51079 ANG ATOM: 1 Pu AT 0.5000 0.5000 0.0000 IS 6.63443 A.U. 3.51079 ANG ATOM: 1 Pu AT 0.0000 -0.5000 0.5000 IS 6.63443 A.U. 3.51079 ANG ATOM: 1 Pu AT 0.5000 0.0000 0.5000 IS 6.63443 A.U. 3.51079 ANG ATOM: 1 Pu AT -0.5000 0.5000 0.0000 IS 6.63443 A.U. 3.51079 ANG ATOM: 1 Pu AT -0.5000 0.0000 0.5000 IS 6.63443 A.U. 3.51079 ANG ATOM: 1 Pu AT 0.0000 0.5000 0.5000 IS 6.63443 A.U. 3.51079 ANG ATOM: 2 C AT 0.5000 -0.5000 -0.5000 IS 8.12548 A.U. 4.29982 ANG ATOM: 2 C AT -0.5000 -0.5000 -0.5000 IS 8.12548 A.U. 4.29982 ANG ATOM: 2 C AT 0.5000 0.5000 -0.5000 IS 8.12548 A.U. 4.29982 ANG ATOM: 2 C AT 0.5000 -0.5000 0.5000 IS 8.12548 A.U. 4.29982 ANG ATOM: 2 C AT -0.5000 0.5000 -0.5000 IS 8.12548 A.U. 4.29982 ANG ATOM: 2 C AT -0.5000 -0.5000 0.5000 IS 8.12548 A.U. 4.29982 ANG ATOM: 2 C AT 0.5000 0.5000 0.5000 IS 8.12548 A.U. 4.29982 ANG ATOM: 2 C AT -0.5000 0.5000 0.5000 IS 8.12548 A.U. 4.29982 ANG ATOM: 2 EQUIV. 1 C AT 0.50000 0.50000 0.50000 RMT( 2)=2.19000 AND RMT( 1)=2.47000 SUMS TO 4.66000 LT. NN-DIST= 4.69125 ATOM: 1 Pu AT 0.5000 0.5000 0.0000 IS 4.69125 A.U. 2.48250 ANG ATOM: 1 Pu AT 0.5000 0.0000 0.5000 IS 4.69125 A.U. 2.48250 ANG ATOM: 1 Pu AT 1.0000 0.5000 0.5000 IS 4.69125 A.U. 2.48250 ANG ATOM: 1 Pu AT 0.0000 0.5000 0.5000 IS 4.69125 A.U. 2.48250 ANG ATOM: 1 Pu AT 0.5000 1.0000 0.5000 IS 4.69125 A.U. 2.48250 ANG ATOM: 1 Pu AT 0.5000 0.5000 1.0000 IS 4.69125 A.U. 2.48250 ANG ATOM: 2 C AT 0.5000 0.0000 0.0000 IS 6.63443 A.U. 3.51079 ANG ATOM: 2 C AT 1.0000 0.5000 0.0000 IS 6.63443 A.U. 3.51079 ANG ATOM: 2 C AT 1.0000 0.0000 0.5000 IS 6.63443 A.U. 3.51079 ANG ATOM: 2 C AT 0.0000 0.5000 0.0000 IS 6.63443 A.U. 3.51079 ANG ATOM: 2 C AT 0.5000 1.0000 0.0000 IS 6.63443 A.U. 3.51079 ANG ATOM: 2 C AT 0.0000 0.0000 0.5000 IS 6.63443 A.U. 3.51079 ANG ATOM: 2 C AT 1.0000 1.0000 0.5000 IS 6.63443 A.U. 3.51079 ANG ATOM: 2 C AT 0.5000 0.0000 1.0000 IS 6.63443 A.U. 3.51079 ANG ATOM: 2 C AT 1.0000 0.5000 1.0000 IS 6.63443 A.U. 3.51079 ANG ATOM: 2 C AT 0.0000 1.0000 0.5000 IS 6.63443 A.U. 3.51079 ANG ATOM: 2 C AT 0.0000 0.5000 1.0000 IS 6.63443 A.U. 3.51079 ANG ATOM: 2 C AT 0.5000 1.0000 1.0000 IS 6.63443 A.U. 3.51079 ANG ATOM: 1 Pu AT 1.0000 0.0000 0.0000 IS 8.12548 A.U. 4.29982 ANG ATOM: 1 Pu AT 0.0000 0.0000 0.0000 IS 8.12548 A.U. 4.29982 ANG ATOM: 1 Pu AT 1.0000 1.0000 0.0000 IS 8.12548 A.U. 4.29982 ANG ATOM: 1 Pu AT 1.0000 0.0000 1.0000 IS 8.12548 A.U. 4.29982 ANG ATOM: 1 Pu AT 0.0000 1.0000 0.0000 IS 8.12548 A.U. 4.29982 ANG ATOM: 1 Pu AT 0.0000 0.0000 1.0000 IS 8.12548 A.U. 4.29982 ANG ATOM: 1 Pu AT 1.0000 1.0000 1.0000 IS 8.12548 A.U. 4.29982 ANG ATOM: 1 Pu AT 0.0000 1.0000 1.0000 IS 8.12548 A.U. 4.29982 ANG Atom 2 equiv 1 C Bond-Valence Sum 0.06 0.06 SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 4.691 6 6.0| 6.634 12 94.0| 8.125 8 6.0| 9.382 6 94.0| 2 | 4.691 6 94.0| 6.634 12 6.0| 8.125 8 94.0| 9.382 6 6.0| LISTING of INDEX of all EQUIVALENT ATOMS: ATOM: 1 and ATOM: 1 are equivalent ATOM: 2 and ATOM: 2 are equivalent ATOM KIND: 1 OLD and NEW MULTIPLICITY: 1 1 ATOM KIND: 2 OLD and NEW MULTIPLICITY: 1 1