PuN-PM F 2 RELA 9.269110 9.269110 9.269110 90.000000 90.000000 90.000000 1 0.00000000 0.00000000 0.00000000 1 Pu NPT= 781 R0=0.00010000 RMT= 2.4400 Z: 94.0 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= 2.1700 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 Pu AT 0.00000 0.00000 0.00000 RMT( 1)=2.44000 AND RMT( 2)=2.17000 SUMS TO 4.61000 LT. NN-DIST= 4.63455 ATOM: 2 N AT 0.0000 0.0000 -0.5000 IS 4.63455 A.U. 2.45250 ANG ATOM: 2 N AT 0.0000 -0.5000 0.0000 IS 4.63455 A.U. 2.45250 ANG ATOM: 2 N AT 0.5000 0.0000 0.0000 IS 4.63455 A.U. 2.45250 ANG ATOM: 2 N AT -0.5000 0.0000 0.0000 IS 4.63455 A.U. 2.45250 ANG ATOM: 2 N AT 0.0000 0.5000 0.0000 IS 4.63455 A.U. 2.45250 ANG ATOM: 2 N AT 0.0000 0.0000 0.5000 IS 4.63455 A.U. 2.45250 ANG ATOM: 1 Pu AT 0.0000 -0.5000 -0.5000 IS 6.55425 A.U. 3.46836 ANG ATOM: 1 Pu AT 0.5000 0.0000 -0.5000 IS 6.55425 A.U. 3.46836 ANG ATOM: 1 Pu AT 0.5000 -0.5000 0.0000 IS 6.55425 A.U. 3.46836 ANG ATOM: 1 Pu AT -0.5000 0.0000 -0.5000 IS 6.55425 A.U. 3.46836 ANG ATOM: 1 Pu AT 0.0000 0.5000 -0.5000 IS 6.55425 A.U. 3.46836 ANG ATOM: 1 Pu AT -0.5000 -0.5000 0.0000 IS 6.55425 A.U. 3.46836 ANG ATOM: 1 Pu AT 0.5000 0.5000 0.0000 IS 6.55425 A.U. 3.46836 ANG ATOM: 1 Pu AT 0.0000 -0.5000 0.5000 IS 6.55425 A.U. 3.46836 ANG ATOM: 1 Pu AT 0.5000 0.0000 0.5000 IS 6.55425 A.U. 3.46836 ANG ATOM: 1 Pu AT -0.5000 0.5000 0.0000 IS 6.55425 A.U. 3.46836 ANG ATOM: 1 Pu AT -0.5000 0.0000 0.5000 IS 6.55425 A.U. 3.46836 ANG ATOM: 1 Pu AT 0.0000 0.5000 0.5000 IS 6.55425 A.U. 3.46836 ANG ATOM: 2 N AT 0.5000 -0.5000 -0.5000 IS 8.02728 A.U. 4.24785 ANG ATOM: 2 N AT -0.5000 -0.5000 -0.5000 IS 8.02728 A.U. 4.24785 ANG ATOM: 2 N AT 0.5000 0.5000 -0.5000 IS 8.02728 A.U. 4.24785 ANG ATOM: 2 N AT 0.5000 -0.5000 0.5000 IS 8.02728 A.U. 4.24785 ANG ATOM: 2 N AT -0.5000 0.5000 -0.5000 IS 8.02728 A.U. 4.24785 ANG ATOM: 2 N AT -0.5000 -0.5000 0.5000 IS 8.02728 A.U. 4.24785 ANG ATOM: 2 N AT 0.5000 0.5000 0.5000 IS 8.02728 A.U. 4.24785 ANG ATOM: 2 N AT -0.5000 0.5000 0.5000 IS 8.02728 A.U. 4.24785 ANG ATOM: 2 EQUIV. 1 N AT 0.50000 0.50000 0.50000 RMT( 2)=2.17000 AND RMT( 1)=2.44000 SUMS TO 4.61000 LT. NN-DIST= 4.63455 ATOM: 1 Pu AT 0.5000 0.5000 0.0000 IS 4.63455 A.U. 2.45250 ANG ATOM: 1 Pu AT 0.5000 0.0000 0.5000 IS 4.63455 A.U. 2.45250 ANG ATOM: 1 Pu AT 1.0000 0.5000 0.5000 IS 4.63455 A.U. 2.45250 ANG ATOM: 1 Pu AT 0.0000 0.5000 0.5000 IS 4.63455 A.U. 2.45250 ANG ATOM: 1 Pu AT 0.5000 1.0000 0.5000 IS 4.63455 A.U. 2.45250 ANG ATOM: 1 Pu AT 0.5000 0.5000 1.0000 IS 4.63455 A.U. 2.45250 ANG ATOM: 2 N AT 0.5000 0.0000 0.0000 IS 6.55425 A.U. 3.46836 ANG ATOM: 2 N AT 1.0000 0.5000 0.0000 IS 6.55425 A.U. 3.46836 ANG ATOM: 2 N AT 1.0000 0.0000 0.5000 IS 6.55425 A.U. 3.46836 ANG ATOM: 2 N AT 0.0000 0.5000 0.0000 IS 6.55425 A.U. 3.46836 ANG ATOM: 2 N AT 0.5000 1.0000 0.0000 IS 6.55425 A.U. 3.46836 ANG ATOM: 2 N AT 0.0000 0.0000 0.5000 IS 6.55425 A.U. 3.46836 ANG ATOM: 2 N AT 1.0000 1.0000 0.5000 IS 6.55425 A.U. 3.46836 ANG ATOM: 2 N AT 0.5000 0.0000 1.0000 IS 6.55425 A.U. 3.46836 ANG ATOM: 2 N AT 1.0000 0.5000 1.0000 IS 6.55425 A.U. 3.46836 ANG ATOM: 2 N AT 0.0000 1.0000 0.5000 IS 6.55425 A.U. 3.46836 ANG ATOM: 2 N AT 0.0000 0.5000 1.0000 IS 6.55425 A.U. 3.46836 ANG ATOM: 2 N AT 0.5000 1.0000 1.0000 IS 6.55425 A.U. 3.46836 ANG ATOM: 1 Pu AT 1.0000 0.0000 0.0000 IS 8.02728 A.U. 4.24785 ANG ATOM: 1 Pu AT 0.0000 0.0000 0.0000 IS 8.02728 A.U. 4.24785 ANG ATOM: 1 Pu AT 1.0000 1.0000 0.0000 IS 8.02728 A.U. 4.24785 ANG ATOM: 1 Pu AT 1.0000 0.0000 1.0000 IS 8.02728 A.U. 4.24785 ANG ATOM: 1 Pu AT 0.0000 1.0000 0.0000 IS 8.02728 A.U. 4.24785 ANG ATOM: 1 Pu AT 0.0000 0.0000 1.0000 IS 8.02728 A.U. 4.24785 ANG ATOM: 1 Pu AT 1.0000 1.0000 1.0000 IS 8.02728 A.U. 4.24785 ANG ATOM: 1 Pu AT 0.0000 1.0000 1.0000 IS 8.02728 A.U. 4.24785 ANG Atom 2 equiv 1 N Bond-Valence Sum 0.04 0.04 SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 4.635 6 7.0| 6.554 12 94.0| 8.027 8 7.0| 9.269 6 94.0| 2 | 4.635 6 94.0| 6.554 12 7.0| 8.027 8 94.0| 9.269 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