CmO2 F 2 RELA 10.124401 10.124401 10.124401 90.000000 90.000000 90.000000 1 0.00000000 0.00000000 0.00000000 1 Cm NPT= 781 R0=0.00010000 RMT= 2.3100 Z: 96.0 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= 2.0500 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 Cm AT 0.00000 0.00000 0.00000 RMT( 1)=2.31000 AND RMT( 2)=2.05000 SUMS TO 4.36000 LT. NN-DIST= 4.38399 ATOM: 2 O AT -0.2500 -0.2500 -0.2500 IS 4.38399 A.U. 2.31991 ANG ATOM: 2 O AT 0.2500 0.2500 -0.2500 IS 4.38399 A.U. 2.31991 ANG ATOM: 2 O AT 0.2500 -0.2500 0.2500 IS 4.38399 A.U. 2.31991 ANG ATOM: 2 O AT 0.2500 -0.2500 -0.2500 IS 4.38399 A.U. 2.31991 ANG ATOM: 2 O AT -0.2500 0.2500 0.2500 IS 4.38399 A.U. 2.31991 ANG ATOM: 2 O AT -0.2500 0.2500 -0.2500 IS 4.38399 A.U. 2.31991 ANG ATOM: 2 O AT -0.2500 -0.2500 0.2500 IS 4.38399 A.U. 2.31991 ANG ATOM: 2 O AT 0.2500 0.2500 0.2500 IS 4.38399 A.U. 2.31991 ANG ATOM: 1 Cm AT 0.0000 -0.5000 -0.5000 IS 7.15903 A.U. 3.78840 ANG ATOM: 1 Cm AT 0.5000 0.0000 -0.5000 IS 7.15903 A.U. 3.78840 ANG ATOM: 1 Cm AT 0.5000 -0.5000 0.0000 IS 7.15903 A.U. 3.78840 ANG ATOM: 1 Cm AT -0.5000 0.0000 -0.5000 IS 7.15903 A.U. 3.78840 ANG ATOM: 1 Cm AT 0.0000 0.5000 -0.5000 IS 7.15903 A.U. 3.78840 ANG ATOM: 1 Cm AT -0.5000 -0.5000 0.0000 IS 7.15903 A.U. 3.78840 ANG ATOM: 1 Cm AT 0.5000 0.5000 0.0000 IS 7.15903 A.U. 3.78840 ANG ATOM: 1 Cm AT 0.0000 -0.5000 0.5000 IS 7.15903 A.U. 3.78840 ANG ATOM: 1 Cm AT 0.5000 0.0000 0.5000 IS 7.15903 A.U. 3.78840 ANG ATOM: 1 Cm AT -0.5000 0.5000 0.0000 IS 7.15903 A.U. 3.78840 ANG ATOM: 1 Cm AT -0.5000 0.0000 0.5000 IS 7.15903 A.U. 3.78840 ANG ATOM: 1 Cm AT 0.0000 0.5000 0.5000 IS 7.15903 A.U. 3.78840 ANG ATOM: 2 O AT 0.2500 -0.2500 -0.7500 IS 8.39471 A.U. 4.44229 ANG ATOM: 2 O AT 0.2500 -0.7500 -0.2500 IS 8.39471 A.U. 4.44229 ANG ATOM: 2 O AT 0.7500 -0.2500 -0.2500 IS 8.39471 A.U. 4.44229 ANG ATOM: 2 O AT -0.2500 0.2500 -0.7500 IS 8.39471 A.U. 4.44229 ANG ATOM: 2 O AT -0.2500 -0.2500 -0.7500 IS 8.39471 A.U. 4.44229 ANG ATOM: 2 O AT 0.2500 0.2500 -0.7500 IS 8.39471 A.U. 4.44229 ANG ATOM: 2 O AT -0.2500 -0.7500 0.2500 IS 8.39471 A.U. 4.44229 ANG ATOM: 2 O AT -0.2500 -0.7500 -0.2500 IS 8.39471 A.U. 4.44229 ANG ATOM: 2 O AT 0.7500 0.2500 0.2500 IS 8.39471 A.U. 4.44229 ANG ATOM: 2 O AT 0.7500 0.2500 -0.2500 IS 8.39471 A.U. 4.44229 ANG ATOM: 2 O AT 0.2500 -0.7500 0.2500 IS 8.39471 A.U. 4.44229 ANG ATOM: 2 O AT 0.7500 -0.2500 0.2500 IS 8.39471 A.U. 4.44229 ANG ATOM: 2 O AT -0.7500 0.2500 -0.2500 IS 8.39471 A.U. 4.44229 ANG ATOM: 2 O AT -0.2500 0.7500 -0.2500 IS 8.39471 A.U. 4.44229 ANG ATOM: 2 O AT -0.7500 -0.2500 0.2500 IS 8.39471 A.U. 4.44229 ANG ATOM: 2 O AT -0.7500 -0.2500 -0.2500 IS 8.39471 A.U. 4.44229 ANG ATOM: 2 O AT 0.2500 0.7500 0.2500 IS 8.39471 A.U. 4.44229 ANG ATOM: 2 O AT 0.2500 0.7500 -0.2500 IS 8.39471 A.U. 4.44229 ANG ATOM: 2 O AT -0.2500 -0.2500 0.7500 IS 8.39471 A.U. 4.44229 ANG ATOM: 2 O AT 0.2500 0.2500 0.7500 IS 8.39471 A.U. 4.44229 ANG ATOM: 2 O AT 0.2500 -0.2500 0.7500 IS 8.39471 A.U. 4.44229 ANG ATOM: 2 O AT -0.7500 0.2500 0.2500 IS 8.39471 A.U. 4.44229 ANG ATOM: 2 O AT -0.2500 0.7500 0.2500 IS 8.39471 A.U. 4.44229 ANG ATOM: 2 O AT -0.2500 0.2500 0.7500 IS 8.39471 A.U. 4.44229 ANG Atom 1 equiv 1 Cm Bond-Valence Sum 6.34 6.75 ATOM: 2 EQUIV. 1 O AT 0.25000 0.25000 0.25000 RMT( 2)=2.05000 AND RMT( 1)=2.31000 SUMS TO 4.36000 LT. NN-DIST= 4.38399 ATOM: 1 Cm AT 0.0000 0.0000 0.0000 IS 4.38399 A.U. 2.31991 ANG ATOM: 1 Cm AT 0.5000 0.5000 0.0000 IS 4.38399 A.U. 2.31991 ANG ATOM: 1 Cm AT 0.5000 0.0000 0.5000 IS 4.38399 A.U. 2.31991 ANG ATOM: 1 Cm AT 0.0000 0.5000 0.5000 IS 4.38399 A.U. 2.31991 ANG ATOM: 2 O AT 0.2500 0.2500 -0.2500 IS 5.06220 A.U. 2.67880 ANG ATOM: 2 O AT 0.2500 -0.2500 0.2500 IS 5.06220 A.U. 2.67880 ANG ATOM: 2 O AT 0.7500 0.2500 0.2500 IS 5.06220 A.U. 2.67880 ANG ATOM: 2 O AT -0.2500 0.2500 0.2500 IS 5.06220 A.U. 2.67880 ANG ATOM: 2 O AT 0.2500 0.7500 0.2500 IS 5.06220 A.U. 2.67880 ANG ATOM: 2 O AT 0.2500 0.2500 0.7500 IS 5.06220 A.U. 2.67880 ANG ATOM: 2 O AT 0.2500 -0.2500 -0.2500 IS 7.15903 A.U. 3.78840 ANG ATOM: 2 O AT 0.7500 0.2500 -0.2500 IS 7.15903 A.U. 3.78840 ANG ATOM: 2 O AT 0.7500 -0.2500 0.2500 IS 7.15903 A.U. 3.78840 ANG ATOM: 2 O AT -0.2500 0.2500 -0.2500 IS 7.15903 A.U. 3.78840 ANG ATOM: 2 O AT 0.2500 0.7500 -0.2500 IS 7.15903 A.U. 3.78840 ANG ATOM: 2 O AT -0.2500 -0.2500 0.2500 IS 7.15903 A.U. 3.78840 ANG ATOM: 2 O AT 0.7500 0.7500 0.2500 IS 7.15903 A.U. 3.78840 ANG ATOM: 2 O AT 0.2500 -0.2500 0.7500 IS 7.15903 A.U. 3.78840 ANG ATOM: 2 O AT 0.7500 0.2500 0.7500 IS 7.15903 A.U. 3.78840 ANG ATOM: 2 O AT -0.2500 0.7500 0.2500 IS 7.15903 A.U. 3.78840 ANG ATOM: 2 O AT -0.2500 0.2500 0.7500 IS 7.15903 A.U. 3.78840 ANG ATOM: 2 O AT 0.2500 0.7500 0.7500 IS 7.15903 A.U. 3.78840 ANG ATOM: 1 Cm AT 0.5000 0.0000 -0.5000 IS 8.39471 A.U. 4.44229 ANG ATOM: 1 Cm AT 0.5000 -0.5000 0.0000 IS 8.39471 A.U. 4.44229 ANG ATOM: 1 Cm AT 1.0000 0.0000 0.0000 IS 8.39471 A.U. 4.44229 ANG ATOM: 1 Cm AT 0.0000 0.5000 -0.5000 IS 8.39471 A.U. 4.44229 ANG ATOM: 1 Cm AT 0.0000 -0.5000 0.5000 IS 8.39471 A.U. 4.44229 ANG ATOM: 1 Cm AT 1.0000 0.5000 0.5000 IS 8.39471 A.U. 4.44229 ANG ATOM: 1 Cm AT -0.5000 0.5000 0.0000 IS 8.39471 A.U. 4.44229 ANG ATOM: 1 Cm AT 0.0000 1.0000 0.0000 IS 8.39471 A.U. 4.44229 ANG ATOM: 1 Cm AT -0.5000 0.0000 0.5000 IS 8.39471 A.U. 4.44229 ANG ATOM: 1 Cm AT 0.5000 1.0000 0.5000 IS 8.39471 A.U. 4.44229 ANG ATOM: 1 Cm AT 0.0000 0.0000 1.0000 IS 8.39471 A.U. 4.44229 ANG ATOM: 1 Cm AT 0.5000 0.5000 1.0000 IS 8.39471 A.U. 4.44229 ANG Atom 2 equiv 1 O Bond-Valence Sum 3.17 3.37 ATOM: 2 EQUIV. 2 O AT 0.75000 0.75000 0.75000 ATOM: 1 Cm AT 1.0000 0.5000 0.5000 IS 4.38399 A.U. 2.31991 ANG ATOM: 1 Cm AT 0.5000 1.0000 0.5000 IS 4.38399 A.U. 2.31991 ANG ATOM: 1 Cm AT 0.5000 0.5000 1.0000 IS 4.38399 A.U. 2.31991 ANG ATOM: 1 Cm AT 1.0000 1.0000 1.0000 IS 4.38399 A.U. 2.31991 ANG ATOM: 2 O AT 0.7500 0.7500 0.2500 IS 5.06220 A.U. 2.67880 ANG ATOM: 2 O AT 0.7500 0.2500 0.7500 IS 5.06220 A.U. 2.67880 ANG ATOM: 2 O AT 1.2500 0.7500 0.7500 IS 5.06220 A.U. 2.67880 ANG ATOM: 2 O AT 0.2500 0.7500 0.7500 IS 5.06220 A.U. 2.67880 ANG ATOM: 2 O AT 0.7500 1.2500 0.7500 IS 5.06220 A.U. 2.67880 ANG ATOM: 2 O AT 0.7500 0.7500 1.2500 IS 5.06220 A.U. 2.67880 ANG ATOM: 2 O AT 0.7500 0.2500 0.2500 IS 7.15903 A.U. 3.78840 ANG ATOM: 2 O AT 1.2500 0.7500 0.2500 IS 7.15903 A.U. 3.78840 ANG ATOM: 2 O AT 1.2500 0.2500 0.7500 IS 7.15903 A.U. 3.78840 ANG ATOM: 2 O AT 0.2500 0.7500 0.2500 IS 7.15903 A.U. 3.78840 ANG ATOM: 2 O AT 0.7500 1.2500 0.2500 IS 7.15903 A.U. 3.78840 ANG ATOM: 2 O AT 0.2500 0.2500 0.7500 IS 7.15903 A.U. 3.78840 ANG ATOM: 2 O AT 1.2500 1.2500 0.7500 IS 7.15903 A.U. 3.78840 ANG ATOM: 2 O AT 0.7500 0.2500 1.2500 IS 7.15903 A.U. 3.78840 ANG ATOM: 2 O AT 1.2500 0.7500 1.2500 IS 7.15903 A.U. 3.78840 ANG ATOM: 2 O AT 0.2500 1.2500 0.7500 IS 7.15903 A.U. 3.78840 ANG ATOM: 2 O AT 0.2500 0.7500 1.2500 IS 7.15903 A.U. 3.78840 ANG ATOM: 2 O AT 0.7500 1.2500 1.2500 IS 7.15903 A.U. 3.78840 ANG ATOM: 1 Cm AT 0.5000 0.5000 0.0000 IS 8.39471 A.U. 4.44229 ANG ATOM: 1 Cm AT 1.0000 1.0000 0.0000 IS 8.39471 A.U. 4.44229 ANG ATOM: 1 Cm AT 0.5000 0.0000 0.5000 IS 8.39471 A.U. 4.44229 ANG ATOM: 1 Cm AT 1.5000 1.0000 0.5000 IS 8.39471 A.U. 4.44229 ANG ATOM: 1 Cm AT 1.0000 0.0000 1.0000 IS 8.39471 A.U. 4.44229 ANG ATOM: 1 Cm AT 1.5000 0.5000 1.0000 IS 8.39471 A.U. 4.44229 ANG ATOM: 1 Cm AT 0.0000 0.5000 0.5000 IS 8.39471 A.U. 4.44229 ANG ATOM: 1 Cm AT 1.0000 1.5000 0.5000 IS 8.39471 A.U. 4.44229 ANG ATOM: 1 Cm AT 1.0000 0.5000 1.5000 IS 8.39471 A.U. 4.44229 ANG ATOM: 1 Cm AT 0.0000 1.0000 1.0000 IS 8.39471 A.U. 4.44229 ANG ATOM: 1 Cm AT 0.5000 1.5000 1.0000 IS 8.39471 A.U. 4.44229 ANG ATOM: 1 Cm AT 0.5000 1.0000 1.5000 IS 8.39471 A.U. 4.44229 ANG Atom 2 equiv 2 O Bond-Valence Sum 3.17 3.37 SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 4.384 8 8.0| 7.159 12 96.0| 8.395 24 8.0|10.124 6 96.0| 2 | 4.384 4 96.0| 5.062 6 8.0| 7.159 12 8.0| 8.395 12 96.0| 3 | 4.384 4 96.0| 5.062 6 8.0| 7.159 12 8.0| 8.395 12 96.0| 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