NpN-PM F 2 RELA 9.253993 9.253993 9.253993 90.000000 90.000000 90.000000 1 0.00000000 0.00000000 0.00000000 1 Np NPT= 781 R0=0.00001000 RMT= 2.4400 Z: 93.0 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= 2.1600 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 Np AT 0.00000 0.00000 0.00000 RMT( 1)=2.44000 AND RMT( 2)=2.16000 SUMS TO 4.60000 LT. NN-DIST= 4.62700 ATOM: 2 N AT 0.0000 0.0000 -0.5000 IS 4.62700 A.U. 2.44850 ANG ATOM: 2 N AT 0.0000 -0.5000 0.0000 IS 4.62700 A.U. 2.44850 ANG ATOM: 2 N AT 0.5000 0.0000 0.0000 IS 4.62700 A.U. 2.44850 ANG ATOM: 2 N AT -0.5000 0.0000 0.0000 IS 4.62700 A.U. 2.44850 ANG ATOM: 2 N AT 0.0000 0.5000 0.0000 IS 4.62700 A.U. 2.44850 ANG ATOM: 2 N AT 0.0000 0.0000 0.5000 IS 4.62700 A.U. 2.44850 ANG ATOM: 1 Np AT 0.0000 -0.5000 -0.5000 IS 6.54356 A.U. 3.46270 ANG ATOM: 1 Np AT 0.5000 0.0000 -0.5000 IS 6.54356 A.U. 3.46270 ANG ATOM: 1 Np AT 0.5000 -0.5000 0.0000 IS 6.54356 A.U. 3.46270 ANG ATOM: 1 Np AT -0.5000 0.0000 -0.5000 IS 6.54356 A.U. 3.46270 ANG ATOM: 1 Np AT 0.0000 0.5000 -0.5000 IS 6.54356 A.U. 3.46270 ANG ATOM: 1 Np AT -0.5000 -0.5000 0.0000 IS 6.54356 A.U. 3.46270 ANG ATOM: 1 Np AT 0.5000 0.5000 0.0000 IS 6.54356 A.U. 3.46270 ANG ATOM: 1 Np AT 0.0000 -0.5000 0.5000 IS 6.54356 A.U. 3.46270 ANG ATOM: 1 Np AT 0.5000 0.0000 0.5000 IS 6.54356 A.U. 3.46270 ANG ATOM: 1 Np AT -0.5000 0.5000 0.0000 IS 6.54356 A.U. 3.46270 ANG ATOM: 1 Np AT -0.5000 0.0000 0.5000 IS 6.54356 A.U. 3.46270 ANG ATOM: 1 Np AT 0.0000 0.5000 0.5000 IS 6.54356 A.U. 3.46270 ANG ATOM: 2 N AT 0.5000 -0.5000 -0.5000 IS 8.01419 A.U. 4.24093 ANG ATOM: 2 N AT -0.5000 -0.5000 -0.5000 IS 8.01419 A.U. 4.24093 ANG ATOM: 2 N AT 0.5000 0.5000 -0.5000 IS 8.01419 A.U. 4.24093 ANG ATOM: 2 N AT 0.5000 -0.5000 0.5000 IS 8.01419 A.U. 4.24093 ANG ATOM: 2 N AT -0.5000 0.5000 -0.5000 IS 8.01419 A.U. 4.24093 ANG ATOM: 2 N AT -0.5000 -0.5000 0.5000 IS 8.01419 A.U. 4.24093 ANG ATOM: 2 N AT 0.5000 0.5000 0.5000 IS 8.01419 A.U. 4.24093 ANG ATOM: 2 N AT -0.5000 0.5000 0.5000 IS 8.01419 A.U. 4.24093 ANG ATOM: 2 EQUIV. 1 N AT 0.50000 0.50000 0.50000 RMT( 2)=2.16000 AND RMT( 1)=2.44000 SUMS TO 4.60000 LT. NN-DIST= 4.62700 ATOM: 1 Np AT 0.5000 0.5000 0.0000 IS 4.62700 A.U. 2.44850 ANG ATOM: 1 Np AT 0.5000 0.0000 0.5000 IS 4.62700 A.U. 2.44850 ANG ATOM: 1 Np AT 1.0000 0.5000 0.5000 IS 4.62700 A.U. 2.44850 ANG ATOM: 1 Np AT 0.0000 0.5000 0.5000 IS 4.62700 A.U. 2.44850 ANG ATOM: 1 Np AT 0.5000 1.0000 0.5000 IS 4.62700 A.U. 2.44850 ANG ATOM: 1 Np AT 0.5000 0.5000 1.0000 IS 4.62700 A.U. 2.44850 ANG ATOM: 2 N AT 0.5000 0.0000 0.0000 IS 6.54356 A.U. 3.46270 ANG ATOM: 2 N AT 1.0000 0.5000 0.0000 IS 6.54356 A.U. 3.46270 ANG ATOM: 2 N AT 1.0000 0.0000 0.5000 IS 6.54356 A.U. 3.46270 ANG ATOM: 2 N AT 0.0000 0.5000 0.0000 IS 6.54356 A.U. 3.46270 ANG ATOM: 2 N AT 0.5000 1.0000 0.0000 IS 6.54356 A.U. 3.46270 ANG ATOM: 2 N AT 0.0000 0.0000 0.5000 IS 6.54356 A.U. 3.46270 ANG ATOM: 2 N AT 1.0000 1.0000 0.5000 IS 6.54356 A.U. 3.46270 ANG ATOM: 2 N AT 0.5000 0.0000 1.0000 IS 6.54356 A.U. 3.46270 ANG ATOM: 2 N AT 1.0000 0.5000 1.0000 IS 6.54356 A.U. 3.46270 ANG ATOM: 2 N AT 0.0000 1.0000 0.5000 IS 6.54356 A.U. 3.46270 ANG ATOM: 2 N AT 0.0000 0.5000 1.0000 IS 6.54356 A.U. 3.46270 ANG ATOM: 2 N AT 0.5000 1.0000 1.0000 IS 6.54356 A.U. 3.46270 ANG ATOM: 1 Np AT 1.0000 0.0000 0.0000 IS 8.01419 A.U. 4.24093 ANG ATOM: 1 Np AT 0.0000 0.0000 0.0000 IS 8.01419 A.U. 4.24093 ANG ATOM: 1 Np AT 1.0000 1.0000 0.0000 IS 8.01419 A.U. 4.24093 ANG ATOM: 1 Np AT 1.0000 0.0000 1.0000 IS 8.01419 A.U. 4.24093 ANG ATOM: 1 Np AT 0.0000 1.0000 0.0000 IS 8.01419 A.U. 4.24093 ANG ATOM: 1 Np AT 0.0000 0.0000 1.0000 IS 8.01419 A.U. 4.24093 ANG ATOM: 1 Np AT 1.0000 1.0000 1.0000 IS 8.01419 A.U. 4.24093 ANG ATOM: 1 Np AT 0.0000 1.0000 1.0000 IS 8.01419 A.U. 4.24093 ANG Atom 2 equiv 1 N Bond-Valence Sum 0.04 0.04 SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 4.627 6 7.0| 6.544 12 93.0| 8.014 8 7.0| 9.254 6 93.0| 2 | 4.627 6 93.0| 6.544 12 7.0| 8.014 8 93.0| 9.254 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