Fe30_M001 s-o calc. M|| 0.00 0.00 1.00 B 1 RELA 5.416902 5.416902 5.416902 90.000000 90.000000 90.000000 1 0.00000000 0.00000000 0.00000000 1 NAMED ATOM: Fe1 Z changed to IATNR+999 to determine equivalency Fe1 NPT= 781 R0=0.00005000 RMT= 2.3300 Z: 26.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 Bravais Matrix: -0.50000 0.50000 0.50000 0.50000 -0.50000 0.50000 0.50000 0.50000 -0.50000 Bond-Valence Sums are calculated for current lattice parameters and rescaled ones by 1 %. (You can put scaling into .latcalib) ATOM: 1 EQUIV. 1 Fe1 AT 0.00000 0.00000 0.00000 RMT( 1)=2.33000 AND RMT( 1)=2.33000 SUMS TO 4.66000 LT. NN-DIST= 4.69117 ATOM: 1 Fe1 AT -0.5000 -0.5000 -0.5000 IS 4.69117 A.U. 2.48246 ANG ATOM: 1 Fe1 AT 0.5000 -0.5000 -0.5000 IS 4.69117 A.U. 2.48246 ANG ATOM: 1 Fe1 AT -0.5000 0.5000 -0.5000 IS 4.69117 A.U. 2.48246 ANG ATOM: 1 Fe1 AT -0.5000 -0.5000 0.5000 IS 4.69117 A.U. 2.48246 ANG ATOM: 1 Fe1 AT 0.5000 0.5000 -0.5000 IS 4.69117 A.U. 2.48246 ANG ATOM: 1 Fe1 AT 0.5000 -0.5000 0.5000 IS 4.69117 A.U. 2.48246 ANG ATOM: 1 Fe1 AT -0.5000 0.5000 0.5000 IS 4.69117 A.U. 2.48246 ANG ATOM: 1 Fe1 AT 0.5000 0.5000 0.5000 IS 4.69117 A.U. 2.48246 ANG ATOM: 1 Fe1 AT 0.0000 0.0000 -1.0000 IS 5.41690 A.U. 2.86650 ANG ATOM: 1 Fe1 AT 0.0000 -1.0000 0.0000 IS 5.41690 A.U. 2.86650 ANG ATOM: 1 Fe1 AT -1.0000 0.0000 0.0000 IS 5.41690 A.U. 2.86650 ANG ATOM: 1 Fe1 AT 1.0000 0.0000 0.0000 IS 5.41690 A.U. 2.86650 ANG ATOM: 1 Fe1 AT 0.0000 1.0000 0.0000 IS 5.41690 A.U. 2.86650 ANG ATOM: 1 Fe1 AT 0.0000 0.0000 1.0000 IS 5.41690 A.U. 2.86650 ANG ATOM: 1 Fe1 AT 0.0000 -1.0000 -1.0000 IS 7.66066 A.U. 4.05384 ANG ATOM: 1 Fe1 AT -1.0000 0.0000 -1.0000 IS 7.66066 A.U. 4.05384 ANG ATOM: 1 Fe1 AT -1.0000 -1.0000 0.0000 IS 7.66066 A.U. 4.05384 ANG ATOM: 1 Fe1 AT 1.0000 0.0000 -1.0000 IS 7.66066 A.U. 4.05384 ANG ATOM: 1 Fe1 AT 1.0000 -1.0000 0.0000 IS 7.66066 A.U. 4.05384 ANG ATOM: 1 Fe1 AT 0.0000 1.0000 -1.0000 IS 7.66066 A.U. 4.05384 ANG ATOM: 1 Fe1 AT 0.0000 -1.0000 1.0000 IS 7.66066 A.U. 4.05384 ANG ATOM: 1 Fe1 AT -1.0000 1.0000 0.0000 IS 7.66066 A.U. 4.05384 ANG ATOM: 1 Fe1 AT -1.0000 0.0000 1.0000 IS 7.66066 A.U. 4.05384 ANG ATOM: 1 Fe1 AT 1.0000 1.0000 0.0000 IS 7.66066 A.U. 4.05384 ANG ATOM: 1 Fe1 AT 1.0000 0.0000 1.0000 IS 7.66066 A.U. 4.05384 ANG ATOM: 1 Fe1 AT 0.0000 1.0000 1.0000 IS 7.66066 A.U. 4.05384 ANG ATOM: 1 Fe1 AT -0.5000 -0.5000 -1.5000 IS 8.98292 A.U. 4.75355 ANG ATOM: 1 Fe1 AT -0.5000 -1.5000 -0.5000 IS 8.98292 A.U. 4.75355 ANG ATOM: 1 Fe1 AT 0.5000 -0.5000 -1.5000 IS 8.98292 A.U. 4.75355 ANG ATOM: 1 Fe1 AT 0.5000 -1.5000 -0.5000 IS 8.98292 A.U. 4.75355 ANG ATOM: 1 Fe1 AT -1.5000 -0.5000 -0.5000 IS 8.98292 A.U. 4.75355 ANG ATOM: 1 Fe1 AT -0.5000 0.5000 -1.5000 IS 8.98292 A.U. 4.75355 ANG ATOM: 1 Fe1 AT 0.5000 0.5000 -1.5000 IS 8.98292 A.U. 4.75355 ANG ATOM: 1 Fe1 AT -0.5000 -1.5000 0.5000 IS 8.98292 A.U. 4.75355 ANG ATOM: 1 Fe1 AT 0.5000 -1.5000 0.5000 IS 8.98292 A.U. 4.75355 ANG ATOM: 1 Fe1 AT 1.5000 -0.5000 -0.5000 IS 8.98292 A.U. 4.75355 ANG ATOM: 1 Fe1 AT -1.5000 0.5000 -0.5000 IS 8.98292 A.U. 4.75355 ANG ATOM: 1 Fe1 AT -1.5000 -0.5000 0.5000 IS 8.98292 A.U. 4.75355 ANG ATOM: 1 Fe1 AT 1.5000 0.5000 -0.5000 IS 8.98292 A.U. 4.75355 ANG ATOM: 1 Fe1 AT 1.5000 -0.5000 0.5000 IS 8.98292 A.U. 4.75355 ANG ATOM: 1 Fe1 AT -1.5000 0.5000 0.5000 IS 8.98292 A.U. 4.75355 ANG ATOM: 1 Fe1 AT -0.5000 1.5000 -0.5000 IS 8.98292 A.U. 4.75355 ANG ATOM: 1 Fe1 AT 0.5000 1.5000 -0.5000 IS 8.98292 A.U. 4.75355 ANG ATOM: 1 Fe1 AT -0.5000 -0.5000 1.5000 IS 8.98292 A.U. 4.75355 ANG ATOM: 1 Fe1 AT 0.5000 -0.5000 1.5000 IS 8.98292 A.U. 4.75355 ANG ATOM: 1 Fe1 AT 1.5000 0.5000 0.5000 IS 8.98292 A.U. 4.75355 ANG ATOM: 1 Fe1 AT -0.5000 1.5000 0.5000 IS 8.98292 A.U. 4.75355 ANG ATOM: 1 Fe1 AT -0.5000 0.5000 1.5000 IS 8.98292 A.U. 4.75355 ANG ATOM: 1 Fe1 AT 0.5000 1.5000 0.5000 IS 8.98292 A.U. 4.75355 ANG ATOM: 1 Fe1 AT 0.5000 0.5000 1.5000 IS 8.98292 A.U. 4.75355 ANG SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 4.691 81000.0| 5.417 61000.0| 7.661 121000.0| 8.983 241000.0| LISTING of INDEX of all EQUIVALENT ATOMS: ATOM: 1 and ATOM: 1 are equivalent ATOM KIND: 1 OLD and NEW MULTIPLICITY: 1 1