NpO2-PM F 2 RELA 10.264429 10.264429 10.264429 90.000000 90.000000 90.000000 1 0.00000000 0.00000000 0.00000000 1 Np NPT= 781 R0=0.00010000 RMT= 2.3400 Z: 93.0 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= 2.0800 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 Np AT 0.00000 0.00000 0.00000 RMT( 1)=2.34000 AND RMT( 2)=2.08000 SUMS TO 4.42000 LT. NN-DIST= 4.44463 ATOM: 2 O AT -0.2500 -0.2500 -0.2500 IS 4.44463 A.U. 2.35200 ANG ATOM: 2 O AT 0.2500 0.2500 -0.2500 IS 4.44463 A.U. 2.35200 ANG ATOM: 2 O AT 0.2500 -0.2500 0.2500 IS 4.44463 A.U. 2.35200 ANG ATOM: 2 O AT 0.2500 -0.2500 -0.2500 IS 4.44463 A.U. 2.35200 ANG ATOM: 2 O AT -0.2500 0.2500 0.2500 IS 4.44463 A.U. 2.35200 ANG ATOM: 2 O AT -0.2500 0.2500 -0.2500 IS 4.44463 A.U. 2.35200 ANG ATOM: 2 O AT -0.2500 -0.2500 0.2500 IS 4.44463 A.U. 2.35200 ANG ATOM: 2 O AT 0.2500 0.2500 0.2500 IS 4.44463 A.U. 2.35200 ANG ATOM: 1 Np AT 0.0000 -0.5000 -0.5000 IS 7.25805 A.U. 3.84079 ANG ATOM: 1 Np AT 0.5000 0.0000 -0.5000 IS 7.25805 A.U. 3.84079 ANG ATOM: 1 Np AT 0.5000 -0.5000 0.0000 IS 7.25805 A.U. 3.84079 ANG ATOM: 1 Np AT -0.5000 0.0000 -0.5000 IS 7.25805 A.U. 3.84079 ANG ATOM: 1 Np AT 0.0000 0.5000 -0.5000 IS 7.25805 A.U. 3.84079 ANG ATOM: 1 Np AT -0.5000 -0.5000 0.0000 IS 7.25805 A.U. 3.84079 ANG ATOM: 1 Np AT 0.5000 0.5000 0.0000 IS 7.25805 A.U. 3.84079 ANG ATOM: 1 Np AT 0.0000 -0.5000 0.5000 IS 7.25805 A.U. 3.84079 ANG ATOM: 1 Np AT 0.5000 0.0000 0.5000 IS 7.25805 A.U. 3.84079 ANG ATOM: 1 Np AT -0.5000 0.5000 0.0000 IS 7.25805 A.U. 3.84079 ANG ATOM: 1 Np AT -0.5000 0.0000 0.5000 IS 7.25805 A.U. 3.84079 ANG ATOM: 1 Np AT 0.0000 0.5000 0.5000 IS 7.25805 A.U. 3.84079 ANG ATOM: 2 O AT 0.2500 -0.2500 -0.7500 IS 8.51081 A.U. 4.50373 ANG ATOM: 2 O AT 0.2500 -0.7500 -0.2500 IS 8.51081 A.U. 4.50373 ANG ATOM: 2 O AT 0.7500 -0.2500 -0.2500 IS 8.51081 A.U. 4.50373 ANG ATOM: 2 O AT -0.2500 0.2500 -0.7500 IS 8.51081 A.U. 4.50373 ANG ATOM: 2 O AT -0.2500 -0.2500 -0.7500 IS 8.51081 A.U. 4.50373 ANG ATOM: 2 O AT 0.2500 0.2500 -0.7500 IS 8.51081 A.U. 4.50373 ANG ATOM: 2 O AT -0.2500 -0.7500 0.2500 IS 8.51081 A.U. 4.50373 ANG ATOM: 2 O AT -0.2500 -0.7500 -0.2500 IS 8.51081 A.U. 4.50373 ANG ATOM: 2 O AT 0.7500 0.2500 0.2500 IS 8.51081 A.U. 4.50373 ANG ATOM: 2 O AT 0.7500 0.2500 -0.2500 IS 8.51081 A.U. 4.50373 ANG ATOM: 2 O AT 0.2500 -0.7500 0.2500 IS 8.51081 A.U. 4.50373 ANG ATOM: 2 O AT 0.7500 -0.2500 0.2500 IS 8.51081 A.U. 4.50373 ANG ATOM: 2 O AT -0.7500 0.2500 -0.2500 IS 8.51081 A.U. 4.50373 ANG ATOM: 2 O AT -0.2500 0.7500 -0.2500 IS 8.51081 A.U. 4.50373 ANG ATOM: 2 O AT -0.7500 -0.2500 0.2500 IS 8.51081 A.U. 4.50373 ANG ATOM: 2 O AT -0.7500 -0.2500 -0.2500 IS 8.51081 A.U. 4.50373 ANG ATOM: 2 O AT 0.2500 0.7500 0.2500 IS 8.51081 A.U. 4.50373 ANG ATOM: 2 O AT 0.2500 0.7500 -0.2500 IS 8.51081 A.U. 4.50373 ANG ATOM: 2 O AT -0.2500 -0.2500 0.7500 IS 8.51081 A.U. 4.50373 ANG ATOM: 2 O AT 0.2500 0.2500 0.7500 IS 8.51081 A.U. 4.50373 ANG ATOM: 2 O AT 0.2500 -0.2500 0.7500 IS 8.51081 A.U. 4.50373 ANG ATOM: 2 O AT -0.7500 0.2500 0.2500 IS 8.51081 A.U. 4.50373 ANG ATOM: 2 O AT -0.2500 0.7500 0.2500 IS 8.51081 A.U. 4.50373 ANG ATOM: 2 O AT -0.2500 0.2500 0.7500 IS 8.51081 A.U. 4.50373 ANG Atom 1 equiv 1 Np Bond-Valence Sum 5.07 5.40 ATOM: 2 EQUIV. 1 O AT 0.25000 0.25000 0.25000 RMT( 2)=2.08000 AND RMT( 1)=2.34000 SUMS TO 4.42000 LT. NN-DIST= 4.44463 ATOM: 1 Np AT 0.0000 0.0000 0.0000 IS 4.44463 A.U. 2.35200 ANG ATOM: 1 Np AT 0.5000 0.5000 0.0000 IS 4.44463 A.U. 2.35200 ANG ATOM: 1 Np AT 0.5000 0.0000 0.5000 IS 4.44463 A.U. 2.35200 ANG ATOM: 1 Np AT 0.0000 0.5000 0.5000 IS 4.44463 A.U. 2.35200 ANG ATOM: 2 O AT 0.2500 0.2500 -0.2500 IS 5.13221 A.U. 2.71585 ANG ATOM: 2 O AT 0.2500 -0.2500 0.2500 IS 5.13221 A.U. 2.71585 ANG ATOM: 2 O AT 0.7500 0.2500 0.2500 IS 5.13221 A.U. 2.71585 ANG ATOM: 2 O AT -0.2500 0.2500 0.2500 IS 5.13221 A.U. 2.71585 ANG ATOM: 2 O AT 0.2500 0.7500 0.2500 IS 5.13221 A.U. 2.71585 ANG ATOM: 2 O AT 0.2500 0.2500 0.7500 IS 5.13221 A.U. 2.71585 ANG ATOM: 2 O AT 0.2500 -0.2500 -0.2500 IS 7.25805 A.U. 3.84079 ANG ATOM: 2 O AT 0.7500 0.2500 -0.2500 IS 7.25805 A.U. 3.84079 ANG ATOM: 2 O AT 0.7500 -0.2500 0.2500 IS 7.25805 A.U. 3.84079 ANG ATOM: 2 O AT -0.2500 0.2500 -0.2500 IS 7.25805 A.U. 3.84079 ANG ATOM: 2 O AT 0.2500 0.7500 -0.2500 IS 7.25805 A.U. 3.84079 ANG ATOM: 2 O AT -0.2500 -0.2500 0.2500 IS 7.25805 A.U. 3.84079 ANG ATOM: 2 O AT 0.7500 0.7500 0.2500 IS 7.25805 A.U. 3.84079 ANG ATOM: 2 O AT 0.2500 -0.2500 0.7500 IS 7.25805 A.U. 3.84079 ANG ATOM: 2 O AT 0.7500 0.2500 0.7500 IS 7.25805 A.U. 3.84079 ANG ATOM: 2 O AT -0.2500 0.7500 0.2500 IS 7.25805 A.U. 3.84079 ANG ATOM: 2 O AT -0.2500 0.2500 0.7500 IS 7.25805 A.U. 3.84079 ANG ATOM: 2 O AT 0.2500 0.7500 0.7500 IS 7.25805 A.U. 3.84079 ANG ATOM: 1 Np AT 0.5000 0.0000 -0.5000 IS 8.51081 A.U. 4.50373 ANG ATOM: 1 Np AT 0.5000 -0.5000 0.0000 IS 8.51081 A.U. 4.50373 ANG ATOM: 1 Np AT 1.0000 0.0000 0.0000 IS 8.51081 A.U. 4.50373 ANG ATOM: 1 Np AT 0.0000 0.5000 -0.5000 IS 8.51081 A.U. 4.50373 ANG ATOM: 1 Np AT 0.0000 -0.5000 0.5000 IS 8.51081 A.U. 4.50373 ANG ATOM: 1 Np AT 1.0000 0.5000 0.5000 IS 8.51081 A.U. 4.50373 ANG ATOM: 1 Np AT -0.5000 0.5000 0.0000 IS 8.51081 A.U. 4.50373 ANG ATOM: 1 Np AT 0.0000 1.0000 0.0000 IS 8.51081 A.U. 4.50373 ANG ATOM: 1 Np AT -0.5000 0.0000 0.5000 IS 8.51081 A.U. 4.50373 ANG ATOM: 1 Np AT 0.5000 1.0000 0.5000 IS 8.51081 A.U. 4.50373 ANG ATOM: 1 Np AT 0.0000 0.0000 1.0000 IS 8.51081 A.U. 4.50373 ANG ATOM: 1 Np AT 0.5000 0.5000 1.0000 IS 8.51081 A.U. 4.50373 ANG Atom 2 equiv 1 O Bond-Valence Sum 2.54 2.70 ATOM: 2 EQUIV. 2 O AT 0.75000 0.75000 0.75000 ATOM: 1 Np AT 1.0000 0.5000 0.5000 IS 4.44463 A.U. 2.35200 ANG ATOM: 1 Np AT 0.5000 1.0000 0.5000 IS 4.44463 A.U. 2.35200 ANG ATOM: 1 Np AT 0.5000 0.5000 1.0000 IS 4.44463 A.U. 2.35200 ANG ATOM: 1 Np AT 1.0000 1.0000 1.0000 IS 4.44463 A.U. 2.35200 ANG ATOM: 2 O AT 0.7500 0.7500 0.2500 IS 5.13221 A.U. 2.71585 ANG ATOM: 2 O AT 0.7500 0.2500 0.7500 IS 5.13221 A.U. 2.71585 ANG ATOM: 2 O AT 1.2500 0.7500 0.7500 IS 5.13221 A.U. 2.71585 ANG ATOM: 2 O AT 0.2500 0.7500 0.7500 IS 5.13221 A.U. 2.71585 ANG ATOM: 2 O AT 0.7500 1.2500 0.7500 IS 5.13221 A.U. 2.71585 ANG ATOM: 2 O AT 0.7500 0.7500 1.2500 IS 5.13221 A.U. 2.71585 ANG ATOM: 2 O AT 0.7500 0.2500 0.2500 IS 7.25805 A.U. 3.84079 ANG ATOM: 2 O AT 1.2500 0.7500 0.2500 IS 7.25805 A.U. 3.84079 ANG ATOM: 2 O AT 1.2500 0.2500 0.7500 IS 7.25805 A.U. 3.84079 ANG ATOM: 2 O AT 0.2500 0.7500 0.2500 IS 7.25805 A.U. 3.84079 ANG ATOM: 2 O AT 0.7500 1.2500 0.2500 IS 7.25805 A.U. 3.84079 ANG ATOM: 2 O AT 0.2500 0.2500 0.7500 IS 7.25805 A.U. 3.84079 ANG ATOM: 2 O AT 1.2500 1.2500 0.7500 IS 7.25805 A.U. 3.84079 ANG ATOM: 2 O AT 0.7500 0.2500 1.2500 IS 7.25805 A.U. 3.84079 ANG ATOM: 2 O AT 1.2500 0.7500 1.2500 IS 7.25805 A.U. 3.84079 ANG ATOM: 2 O AT 0.2500 1.2500 0.7500 IS 7.25805 A.U. 3.84079 ANG ATOM: 2 O AT 0.2500 0.7500 1.2500 IS 7.25805 A.U. 3.84079 ANG ATOM: 2 O AT 0.7500 1.2500 1.2500 IS 7.25805 A.U. 3.84079 ANG ATOM: 1 Np AT 0.5000 0.5000 0.0000 IS 8.51081 A.U. 4.50373 ANG ATOM: 1 Np AT 1.0000 1.0000 0.0000 IS 8.51081 A.U. 4.50373 ANG ATOM: 1 Np AT 0.5000 0.0000 0.5000 IS 8.51081 A.U. 4.50373 ANG ATOM: 1 Np AT 1.5000 1.0000 0.5000 IS 8.51081 A.U. 4.50373 ANG ATOM: 1 Np AT 1.0000 0.0000 1.0000 IS 8.51081 A.U. 4.50373 ANG ATOM: 1 Np AT 1.5000 0.5000 1.0000 IS 8.51081 A.U. 4.50373 ANG ATOM: 1 Np AT 0.0000 0.5000 0.5000 IS 8.51081 A.U. 4.50373 ANG ATOM: 1 Np AT 1.0000 1.5000 0.5000 IS 8.51081 A.U. 4.50373 ANG ATOM: 1 Np AT 1.0000 0.5000 1.5000 IS 8.51081 A.U. 4.50373 ANG ATOM: 1 Np AT 0.0000 1.0000 1.0000 IS 8.51081 A.U. 4.50373 ANG ATOM: 1 Np AT 0.5000 1.5000 1.0000 IS 8.51081 A.U. 4.50373 ANG ATOM: 1 Np AT 0.5000 1.0000 1.5000 IS 8.51081 A.U. 4.50373 ANG Atom 2 equiv 2 O Bond-Valence Sum 2.54 2.70 SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 4.445 8 8.0| 7.258 12 93.0| 8.511 24 8.0|10.264 6 93.0| 2 | 4.445 4 93.0| 5.132 6 8.0| 7.258 12 8.0| 8.511 12 93.0| 3 | 4.445 4 93.0| 5.132 6 8.0| 7.258 12 8.0| 8.511 12 93.0| 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