CmN-PM F 2 RELA 9.526113 9.526113 9.526113 90.000000 90.000000 90.000000 1 0.00000000 0.00000000 0.00000000 1 Cm NPT= 781 R0=0.00010000 RMT= 3.0000 Z: 96.0 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 N NPT= 781 R0=0.00010000 RMT= 1.7600 Z: 7.0 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)=3.00000 AND RMT( 2)=1.76000 SUMS TO 4.76000 LT. NN-DIST= 4.76306 ATOM: 2 N AT 0.0000 0.0000 -0.5000 IS 4.76306 A.U. 2.52050 ANG ATOM: 2 N AT 0.0000 -0.5000 0.0000 IS 4.76306 A.U. 2.52050 ANG ATOM: 2 N AT 0.5000 0.0000 0.0000 IS 4.76306 A.U. 2.52050 ANG ATOM: 2 N AT -0.5000 0.0000 0.0000 IS 4.76306 A.U. 2.52050 ANG ATOM: 2 N AT 0.0000 0.5000 0.0000 IS 4.76306 A.U. 2.52050 ANG ATOM: 2 N AT 0.0000 0.0000 0.5000 IS 4.76306 A.U. 2.52050 ANG ATOM: 1 Cm AT 0.0000 -0.5000 -0.5000 IS 6.73598 A.U. 3.56453 ANG ATOM: 1 Cm AT 0.5000 0.0000 -0.5000 IS 6.73598 A.U. 3.56453 ANG ATOM: 1 Cm AT 0.5000 -0.5000 0.0000 IS 6.73598 A.U. 3.56453 ANG ATOM: 1 Cm AT -0.5000 0.0000 -0.5000 IS 6.73598 A.U. 3.56453 ANG ATOM: 1 Cm AT 0.0000 0.5000 -0.5000 IS 6.73598 A.U. 3.56453 ANG ATOM: 1 Cm AT -0.5000 -0.5000 0.0000 IS 6.73598 A.U. 3.56453 ANG ATOM: 1 Cm AT 0.5000 0.5000 0.0000 IS 6.73598 A.U. 3.56453 ANG ATOM: 1 Cm AT 0.0000 -0.5000 0.5000 IS 6.73598 A.U. 3.56453 ANG ATOM: 1 Cm AT 0.5000 0.0000 0.5000 IS 6.73598 A.U. 3.56453 ANG ATOM: 1 Cm AT -0.5000 0.5000 0.0000 IS 6.73598 A.U. 3.56453 ANG ATOM: 1 Cm AT -0.5000 0.0000 0.5000 IS 6.73598 A.U. 3.56453 ANG ATOM: 1 Cm AT 0.0000 0.5000 0.5000 IS 6.73598 A.U. 3.56453 ANG ATOM: 2 N AT 0.5000 -0.5000 -0.5000 IS 8.24986 A.U. 4.36563 ANG ATOM: 2 N AT -0.5000 -0.5000 -0.5000 IS 8.24986 A.U. 4.36563 ANG ATOM: 2 N AT 0.5000 0.5000 -0.5000 IS 8.24986 A.U. 4.36563 ANG ATOM: 2 N AT 0.5000 -0.5000 0.5000 IS 8.24986 A.U. 4.36563 ANG ATOM: 2 N AT -0.5000 0.5000 -0.5000 IS 8.24986 A.U. 4.36563 ANG ATOM: 2 N AT -0.5000 -0.5000 0.5000 IS 8.24986 A.U. 4.36563 ANG ATOM: 2 N AT 0.5000 0.5000 0.5000 IS 8.24986 A.U. 4.36563 ANG ATOM: 2 N AT -0.5000 0.5000 0.5000 IS 8.24986 A.U. 4.36563 ANG ATOM: 2 EQUIV. 1 N AT 0.50000 0.50000 0.50000 RMT( 2)=1.76000 AND RMT( 1)=3.00000 SUMS TO 4.76000 LT. NN-DIST= 4.76306 ATOM: 1 Cm AT 0.5000 0.5000 0.0000 IS 4.76306 A.U. 2.52050 ANG ATOM: 1 Cm AT 0.5000 0.0000 0.5000 IS 4.76306 A.U. 2.52050 ANG ATOM: 1 Cm AT 1.0000 0.5000 0.5000 IS 4.76306 A.U. 2.52050 ANG ATOM: 1 Cm AT 0.0000 0.5000 0.5000 IS 4.76306 A.U. 2.52050 ANG ATOM: 1 Cm AT 0.5000 1.0000 0.5000 IS 4.76306 A.U. 2.52050 ANG ATOM: 1 Cm AT 0.5000 0.5000 1.0000 IS 4.76306 A.U. 2.52050 ANG ATOM: 2 N AT 0.5000 0.0000 0.0000 IS 6.73598 A.U. 3.56453 ANG ATOM: 2 N AT 1.0000 0.5000 0.0000 IS 6.73598 A.U. 3.56453 ANG ATOM: 2 N AT 1.0000 0.0000 0.5000 IS 6.73598 A.U. 3.56453 ANG ATOM: 2 N AT 0.0000 0.5000 0.0000 IS 6.73598 A.U. 3.56453 ANG ATOM: 2 N AT 0.5000 1.0000 0.0000 IS 6.73598 A.U. 3.56453 ANG ATOM: 2 N AT 0.0000 0.0000 0.5000 IS 6.73598 A.U. 3.56453 ANG ATOM: 2 N AT 1.0000 1.0000 0.5000 IS 6.73598 A.U. 3.56453 ANG ATOM: 2 N AT 0.5000 0.0000 1.0000 IS 6.73598 A.U. 3.56453 ANG ATOM: 2 N AT 1.0000 0.5000 1.0000 IS 6.73598 A.U. 3.56453 ANG ATOM: 2 N AT 0.0000 1.0000 0.5000 IS 6.73598 A.U. 3.56453 ANG ATOM: 2 N AT 0.0000 0.5000 1.0000 IS 6.73598 A.U. 3.56453 ANG ATOM: 2 N AT 0.5000 1.0000 1.0000 IS 6.73598 A.U. 3.56453 ANG ATOM: 1 Cm AT 1.0000 0.0000 0.0000 IS 8.24986 A.U. 4.36563 ANG ATOM: 1 Cm AT 0.0000 0.0000 0.0000 IS 8.24986 A.U. 4.36563 ANG ATOM: 1 Cm AT 1.0000 1.0000 0.0000 IS 8.24986 A.U. 4.36563 ANG ATOM: 1 Cm AT 1.0000 0.0000 1.0000 IS 8.24986 A.U. 4.36563 ANG ATOM: 1 Cm AT 0.0000 1.0000 0.0000 IS 8.24986 A.U. 4.36563 ANG ATOM: 1 Cm AT 0.0000 0.0000 1.0000 IS 8.24986 A.U. 4.36563 ANG ATOM: 1 Cm AT 1.0000 1.0000 1.0000 IS 8.24986 A.U. 4.36563 ANG ATOM: 1 Cm AT 0.0000 1.0000 1.0000 IS 8.24986 A.U. 4.36563 ANG Atom 2 equiv 1 N Bond-Valence Sum 0.03 0.03 SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 4.763 6 7.0| 6.736 12 96.0| 8.250 8 7.0| 9.526 6 96.0| 2 | 4.763 6 96.0| 6.736 12 7.0| 8.250 8 96.0| 9.526 6 7.0| 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