PuO2 F 2 RELA 10.200746 10.200746 10.200746 90.000000 90.000000 90.000000 1 0.00000000 0.00000000 0.00000000 1 Pu NPT= 781 R0=0.00010000 RMT= 2.3300 Z: 94.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 2 0.25000000 0.25000000 0.25000000 2 2 0.75000000 0.75000000 0.75000000 O NPT= 781 R0=0.00010000 RMT= 2.0600 Z: 8.0 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)=2.33000 AND RMT( 2)=2.06000 SUMS TO 4.39000 LT. NN-DIST= 4.41705 ATOM: 2 O AT -0.2500 -0.2500 -0.2500 IS 4.41705 A.U. 2.33740 ANG ATOM: 2 O AT 0.2500 0.2500 -0.2500 IS 4.41705 A.U. 2.33740 ANG ATOM: 2 O AT 0.2500 -0.2500 0.2500 IS 4.41705 A.U. 2.33740 ANG ATOM: 2 O AT 0.2500 -0.2500 -0.2500 IS 4.41705 A.U. 2.33740 ANG ATOM: 2 O AT -0.2500 0.2500 0.2500 IS 4.41705 A.U. 2.33740 ANG ATOM: 2 O AT -0.2500 0.2500 -0.2500 IS 4.41705 A.U. 2.33740 ANG ATOM: 2 O AT -0.2500 -0.2500 0.2500 IS 4.41705 A.U. 2.33740 ANG ATOM: 2 O AT 0.2500 0.2500 0.2500 IS 4.41705 A.U. 2.33740 ANG ATOM: 1 Pu AT 0.0000 -0.5000 -0.5000 IS 7.21302 A.U. 3.81696 ANG ATOM: 1 Pu AT 0.5000 0.0000 -0.5000 IS 7.21302 A.U. 3.81696 ANG ATOM: 1 Pu AT 0.5000 -0.5000 0.0000 IS 7.21302 A.U. 3.81696 ANG ATOM: 1 Pu AT -0.5000 0.0000 -0.5000 IS 7.21302 A.U. 3.81696 ANG ATOM: 1 Pu AT 0.0000 0.5000 -0.5000 IS 7.21302 A.U. 3.81696 ANG ATOM: 1 Pu AT -0.5000 -0.5000 0.0000 IS 7.21302 A.U. 3.81696 ANG ATOM: 1 Pu AT 0.5000 0.5000 0.0000 IS 7.21302 A.U. 3.81696 ANG ATOM: 1 Pu AT 0.0000 -0.5000 0.5000 IS 7.21302 A.U. 3.81696 ANG ATOM: 1 Pu AT 0.5000 0.0000 0.5000 IS 7.21302 A.U. 3.81696 ANG ATOM: 1 Pu AT -0.5000 0.5000 0.0000 IS 7.21302 A.U. 3.81696 ANG ATOM: 1 Pu AT -0.5000 0.0000 0.5000 IS 7.21302 A.U. 3.81696 ANG ATOM: 1 Pu AT 0.0000 0.5000 0.5000 IS 7.21302 A.U. 3.81696 ANG ATOM: 2 O AT 0.2500 -0.2500 -0.7500 IS 8.45801 A.U. 4.47579 ANG ATOM: 2 O AT 0.2500 -0.7500 -0.2500 IS 8.45801 A.U. 4.47579 ANG ATOM: 2 O AT 0.7500 -0.2500 -0.2500 IS 8.45801 A.U. 4.47579 ANG ATOM: 2 O AT -0.2500 0.2500 -0.7500 IS 8.45801 A.U. 4.47579 ANG ATOM: 2 O AT -0.2500 -0.2500 -0.7500 IS 8.45801 A.U. 4.47579 ANG ATOM: 2 O AT 0.2500 0.2500 -0.7500 IS 8.45801 A.U. 4.47579 ANG ATOM: 2 O AT -0.2500 -0.7500 0.2500 IS 8.45801 A.U. 4.47579 ANG ATOM: 2 O AT -0.2500 -0.7500 -0.2500 IS 8.45801 A.U. 4.47579 ANG ATOM: 2 O AT 0.7500 0.2500 0.2500 IS 8.45801 A.U. 4.47579 ANG ATOM: 2 O AT 0.7500 0.2500 -0.2500 IS 8.45801 A.U. 4.47579 ANG ATOM: 2 O AT 0.2500 -0.7500 0.2500 IS 8.45801 A.U. 4.47579 ANG ATOM: 2 O AT 0.7500 -0.2500 0.2500 IS 8.45801 A.U. 4.47579 ANG ATOM: 2 O AT -0.7500 0.2500 -0.2500 IS 8.45801 A.U. 4.47579 ANG ATOM: 2 O AT -0.2500 0.7500 -0.2500 IS 8.45801 A.U. 4.47579 ANG ATOM: 2 O AT -0.7500 -0.2500 0.2500 IS 8.45801 A.U. 4.47579 ANG ATOM: 2 O AT -0.7500 -0.2500 -0.2500 IS 8.45801 A.U. 4.47579 ANG ATOM: 2 O AT 0.2500 0.7500 0.2500 IS 8.45801 A.U. 4.47579 ANG ATOM: 2 O AT 0.2500 0.7500 -0.2500 IS 8.45801 A.U. 4.47579 ANG ATOM: 2 O AT -0.2500 -0.2500 0.7500 IS 8.45801 A.U. 4.47579 ANG ATOM: 2 O AT 0.2500 0.2500 0.7500 IS 8.45801 A.U. 4.47579 ANG ATOM: 2 O AT 0.2500 -0.2500 0.7500 IS 8.45801 A.U. 4.47579 ANG ATOM: 2 O AT -0.7500 0.2500 0.2500 IS 8.45801 A.U. 4.47579 ANG ATOM: 2 O AT -0.2500 0.7500 0.2500 IS 8.45801 A.U. 4.47579 ANG ATOM: 2 O AT -0.2500 0.2500 0.7500 IS 8.45801 A.U. 4.47579 ANG Atom 1 equiv 1 Pu Bond-Valence Sum 4.37 4.65 ATOM: 2 EQUIV. 1 O AT 0.25000 0.25000 0.25000 RMT( 2)=2.06000 AND RMT( 1)=2.33000 SUMS TO 4.39000 LT. NN-DIST= 4.41705 ATOM: 1 Pu AT 0.0000 0.0000 0.0000 IS 4.41705 A.U. 2.33740 ANG ATOM: 1 Pu AT 0.5000 0.5000 0.0000 IS 4.41705 A.U. 2.33740 ANG ATOM: 1 Pu AT 0.5000 0.0000 0.5000 IS 4.41705 A.U. 2.33740 ANG ATOM: 1 Pu AT 0.0000 0.5000 0.5000 IS 4.41705 A.U. 2.33740 ANG ATOM: 2 O AT 0.2500 0.2500 -0.2500 IS 5.10037 A.U. 2.69900 ANG ATOM: 2 O AT 0.2500 -0.2500 0.2500 IS 5.10037 A.U. 2.69900 ANG ATOM: 2 O AT 0.7500 0.2500 0.2500 IS 5.10037 A.U. 2.69900 ANG ATOM: 2 O AT -0.2500 0.2500 0.2500 IS 5.10037 A.U. 2.69900 ANG ATOM: 2 O AT 0.2500 0.7500 0.2500 IS 5.10037 A.U. 2.69900 ANG ATOM: 2 O AT 0.2500 0.2500 0.7500 IS 5.10037 A.U. 2.69900 ANG ATOM: 2 O AT 0.2500 -0.2500 -0.2500 IS 7.21302 A.U. 3.81696 ANG ATOM: 2 O AT 0.7500 0.2500 -0.2500 IS 7.21302 A.U. 3.81696 ANG ATOM: 2 O AT 0.7500 -0.2500 0.2500 IS 7.21302 A.U. 3.81696 ANG ATOM: 2 O AT -0.2500 0.2500 -0.2500 IS 7.21302 A.U. 3.81696 ANG ATOM: 2 O AT 0.2500 0.7500 -0.2500 IS 7.21302 A.U. 3.81696 ANG ATOM: 2 O AT -0.2500 -0.2500 0.2500 IS 7.21302 A.U. 3.81696 ANG ATOM: 2 O AT 0.7500 0.7500 0.2500 IS 7.21302 A.U. 3.81696 ANG ATOM: 2 O AT 0.2500 -0.2500 0.7500 IS 7.21302 A.U. 3.81696 ANG ATOM: 2 O AT 0.7500 0.2500 0.7500 IS 7.21302 A.U. 3.81696 ANG ATOM: 2 O AT -0.2500 0.7500 0.2500 IS 7.21302 A.U. 3.81696 ANG ATOM: 2 O AT -0.2500 0.2500 0.7500 IS 7.21302 A.U. 3.81696 ANG ATOM: 2 O AT 0.2500 0.7500 0.7500 IS 7.21302 A.U. 3.81696 ANG ATOM: 1 Pu AT 0.5000 0.0000 -0.5000 IS 8.45801 A.U. 4.47579 ANG ATOM: 1 Pu AT 0.5000 -0.5000 0.0000 IS 8.45801 A.U. 4.47579 ANG ATOM: 1 Pu AT 1.0000 0.0000 0.0000 IS 8.45801 A.U. 4.47579 ANG ATOM: 1 Pu AT 0.0000 0.5000 -0.5000 IS 8.45801 A.U. 4.47579 ANG ATOM: 1 Pu AT 0.0000 -0.5000 0.5000 IS 8.45801 A.U. 4.47579 ANG ATOM: 1 Pu AT 1.0000 0.5000 0.5000 IS 8.45801 A.U. 4.47579 ANG ATOM: 1 Pu AT -0.5000 0.5000 0.0000 IS 8.45801 A.U. 4.47579 ANG ATOM: 1 Pu AT 0.0000 1.0000 0.0000 IS 8.45801 A.U. 4.47579 ANG ATOM: 1 Pu AT -0.5000 0.0000 0.5000 IS 8.45801 A.U. 4.47579 ANG ATOM: 1 Pu AT 0.5000 1.0000 0.5000 IS 8.45801 A.U. 4.47579 ANG ATOM: 1 Pu AT 0.0000 0.0000 1.0000 IS 8.45801 A.U. 4.47579 ANG ATOM: 1 Pu AT 0.5000 0.5000 1.0000 IS 8.45801 A.U. 4.47579 ANG Atom 2 equiv 1 O Bond-Valence Sum 2.18 2.33 ATOM: 2 EQUIV. 2 O AT 0.75000 0.75000 0.75000 ATOM: 1 Pu AT 1.0000 0.5000 0.5000 IS 4.41705 A.U. 2.33740 ANG ATOM: 1 Pu AT 0.5000 1.0000 0.5000 IS 4.41705 A.U. 2.33740 ANG ATOM: 1 Pu AT 0.5000 0.5000 1.0000 IS 4.41705 A.U. 2.33740 ANG ATOM: 1 Pu AT 1.0000 1.0000 1.0000 IS 4.41705 A.U. 2.33740 ANG ATOM: 2 O AT 0.7500 0.7500 0.2500 IS 5.10037 A.U. 2.69900 ANG ATOM: 2 O AT 0.7500 0.2500 0.7500 IS 5.10037 A.U. 2.69900 ANG ATOM: 2 O AT 1.2500 0.7500 0.7500 IS 5.10037 A.U. 2.69900 ANG ATOM: 2 O AT 0.2500 0.7500 0.7500 IS 5.10037 A.U. 2.69900 ANG ATOM: 2 O AT 0.7500 1.2500 0.7500 IS 5.10037 A.U. 2.69900 ANG ATOM: 2 O AT 0.7500 0.7500 1.2500 IS 5.10037 A.U. 2.69900 ANG ATOM: 2 O AT 0.7500 0.2500 0.2500 IS 7.21302 A.U. 3.81696 ANG ATOM: 2 O AT 1.2500 0.7500 0.2500 IS 7.21302 A.U. 3.81696 ANG ATOM: 2 O AT 1.2500 0.2500 0.7500 IS 7.21302 A.U. 3.81696 ANG ATOM: 2 O AT 0.2500 0.7500 0.2500 IS 7.21302 A.U. 3.81696 ANG ATOM: 2 O AT 0.7500 1.2500 0.2500 IS 7.21302 A.U. 3.81696 ANG ATOM: 2 O AT 0.2500 0.2500 0.7500 IS 7.21302 A.U. 3.81696 ANG ATOM: 2 O AT 1.2500 1.2500 0.7500 IS 7.21302 A.U. 3.81696 ANG ATOM: 2 O AT 0.7500 0.2500 1.2500 IS 7.21302 A.U. 3.81696 ANG ATOM: 2 O AT 1.2500 0.7500 1.2500 IS 7.21302 A.U. 3.81696 ANG ATOM: 2 O AT 0.2500 1.2500 0.7500 IS 7.21302 A.U. 3.81696 ANG ATOM: 2 O AT 0.2500 0.7500 1.2500 IS 7.21302 A.U. 3.81696 ANG ATOM: 2 O AT 0.7500 1.2500 1.2500 IS 7.21302 A.U. 3.81696 ANG ATOM: 1 Pu AT 0.5000 0.5000 0.0000 IS 8.45801 A.U. 4.47579 ANG ATOM: 1 Pu AT 1.0000 1.0000 0.0000 IS 8.45801 A.U. 4.47579 ANG ATOM: 1 Pu AT 0.5000 0.0000 0.5000 IS 8.45801 A.U. 4.47579 ANG ATOM: 1 Pu AT 1.5000 1.0000 0.5000 IS 8.45801 A.U. 4.47579 ANG ATOM: 1 Pu AT 1.0000 0.0000 1.0000 IS 8.45801 A.U. 4.47579 ANG ATOM: 1 Pu AT 1.5000 0.5000 1.0000 IS 8.45801 A.U. 4.47579 ANG ATOM: 1 Pu AT 0.0000 0.5000 0.5000 IS 8.45801 A.U. 4.47579 ANG ATOM: 1 Pu AT 1.0000 1.5000 0.5000 IS 8.45801 A.U. 4.47579 ANG ATOM: 1 Pu AT 1.0000 0.5000 1.5000 IS 8.45801 A.U. 4.47579 ANG ATOM: 1 Pu AT 0.0000 1.0000 1.0000 IS 8.45801 A.U. 4.47579 ANG ATOM: 1 Pu AT 0.5000 1.5000 1.0000 IS 8.45801 A.U. 4.47579 ANG ATOM: 1 Pu AT 0.5000 1.0000 1.5000 IS 8.45801 A.U. 4.47579 ANG Atom 2 equiv 2 O Bond-Valence Sum 2.18 2.33 SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 4.417 8 8.0| 7.213 12 94.0| 8.458 24 8.0|10.201 6 94.0| 2 | 4.417 4 94.0| 5.100 6 8.0| 7.213 12 8.0| 8.458 12 94.0| 3 | 4.417 4 94.0| 5.100 6 8.0| 7.213 12 8.0| 8.458 12 94.0| LISTING of INDEX of all EQUIVALENT ATOMS: ATOM: 1 and ATOM: 1 are equivalent ATOM: 2 and ATOM: 2 are equivalent ATOM: 2 and ATOM: 3 are equivalent ATOM KIND: 1 OLD and NEW MULTIPLICITY: 1 1 ATOM KIND: 2 OLD and NEW MULTIPLICITY: 2 2