BaFeAs122_NM B 3 RELA 7.488043 7.488043 24.598197 90.000000 90.000000 90.000000 -1 0.00000000 0.00000000 0.00000000 1 Ba NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 56.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 -2 0.50000000 0.00000000 0.25000000 2 -2 0.50000000 0.00000000 0.75000000 Fe NPT= 781 R0=0.00005000 RMT= 2.3900 Z: 26.0 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 -3 0.00000000 0.00000000 0.35450000 2 -3 0.00000000 0.00000000 0.64550000 As NPT= 781 R0=0.00005000 RMT= 2.1200 Z: 33.0 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 Ba AT 0.00000 0.00000 0.00000 RMT( 1)=2.50000 AND RMT( 3)=2.12000 SUMS TO 4.62000 LT. NN-DIST= 6.39100 ATOM: 3 As AT -0.5000 -0.5000 -0.1455 IS 6.39100 A.U. 3.38197 ANG ATOM: 3 As AT -0.5000 -0.5000 0.1455 IS 6.39100 A.U. 3.38197 ANG ATOM: 3 As AT 0.5000 -0.5000 -0.1455 IS 6.39100 A.U. 3.38197 ANG ATOM: 3 As AT 0.5000 -0.5000 0.1455 IS 6.39100 A.U. 3.38197 ANG ATOM: 3 As AT -0.5000 0.5000 -0.1455 IS 6.39100 A.U. 3.38197 ANG ATOM: 3 As AT -0.5000 0.5000 0.1455 IS 6.39100 A.U. 3.38197 ANG ATOM: 3 As AT 0.5000 0.5000 -0.1455 IS 6.39100 A.U. 3.38197 ANG ATOM: 3 As AT 0.5000 0.5000 0.1455 IS 6.39100 A.U. 3.38197 ANG ATOM: 2 Fe AT -0.5000 0.0000 -0.2500 IS 7.19963 A.U. 3.80988 ANG ATOM: 2 Fe AT 0.0000 -0.5000 -0.2500 IS 7.19963 A.U. 3.80988 ANG ATOM: 2 Fe AT 0.0000 -0.5000 0.2500 IS 7.19963 A.U. 3.80988 ANG ATOM: 2 Fe AT 0.5000 0.0000 -0.2500 IS 7.19963 A.U. 3.80988 ANG ATOM: 2 Fe AT -0.5000 0.0000 0.2500 IS 7.19963 A.U. 3.80988 ANG ATOM: 2 Fe AT 0.0000 0.5000 -0.2500 IS 7.19963 A.U. 3.80988 ANG ATOM: 2 Fe AT 0.0000 0.5000 0.2500 IS 7.19963 A.U. 3.80988 ANG ATOM: 2 Fe AT 0.5000 0.0000 0.2500 IS 7.19963 A.U. 3.80988 ANG ATOM: 1 Ba AT 0.0000 -1.0000 0.0000 IS 7.48804 A.U. 3.96250 ANG ATOM: 1 Ba AT -1.0000 0.0000 0.0000 IS 7.48804 A.U. 3.96250 ANG ATOM: 1 Ba AT 1.0000 0.0000 0.0000 IS 7.48804 A.U. 3.96250 ANG ATOM: 1 Ba AT 0.0000 1.0000 0.0000 IS 7.48804 A.U. 3.96250 ANG ATOM: 3 As AT 0.0000 0.0000 0.3545 IS 8.72006 A.U. 4.61446 ANG ATOM: 3 As AT 0.0000 0.0000 -0.3545 IS 8.72006 A.U. 4.61446 ANG ATOM: 2 Fe AT -0.5000 -1.0000 -0.2500 IS 10.38775 A.U. 5.49696 ANG ATOM: 2 Fe AT 0.5000 -1.0000 -0.2500 IS 10.38775 A.U. 5.49696 ANG ATOM: 2 Fe AT -1.0000 -0.5000 -0.2500 IS 10.38775 A.U. 5.49696 ANG ATOM: 2 Fe AT -1.0000 -0.5000 0.2500 IS 10.38775 A.U. 5.49696 ANG ATOM: 2 Fe AT -0.5000 -1.0000 0.2500 IS 10.38775 A.U. 5.49696 ANG ATOM: 2 Fe AT 0.5000 -1.0000 0.2500 IS 10.38775 A.U. 5.49696 ANG ATOM: 2 Fe AT 1.0000 -0.5000 -0.2500 IS 10.38775 A.U. 5.49696 ANG ATOM: 2 Fe AT 1.0000 -0.5000 0.2500 IS 10.38775 A.U. 5.49696 ANG ATOM: 2 Fe AT -1.0000 0.5000 -0.2500 IS 10.38775 A.U. 5.49696 ANG ATOM: 2 Fe AT -1.0000 0.5000 0.2500 IS 10.38775 A.U. 5.49696 ANG ATOM: 2 Fe AT -0.5000 1.0000 -0.2500 IS 10.38775 A.U. 5.49696 ANG ATOM: 2 Fe AT 0.5000 1.0000 -0.2500 IS 10.38775 A.U. 5.49696 ANG ATOM: 2 Fe AT 1.0000 0.5000 -0.2500 IS 10.38775 A.U. 5.49696 ANG ATOM: 2 Fe AT 1.0000 0.5000 0.2500 IS 10.38775 A.U. 5.49696 ANG ATOM: 2 Fe AT -0.5000 1.0000 0.2500 IS 10.38775 A.U. 5.49696 ANG ATOM: 2 Fe AT 0.5000 1.0000 0.2500 IS 10.38775 A.U. 5.49696 ANG ATOM: 1 Ba AT -1.0000 -1.0000 0.0000 IS 10.58969 A.U. 5.60382 ANG ATOM: 1 Ba AT 1.0000 -1.0000 0.0000 IS 10.58969 A.U. 5.60382 ANG ATOM: 1 Ba AT -1.0000 1.0000 0.0000 IS 10.58969 A.U. 5.60382 ANG ATOM: 1 Ba AT 1.0000 1.0000 0.0000 IS 10.58969 A.U. 5.60382 ANG ATOM: 3 As AT 0.0000 -1.0000 0.3545 IS 11.49392 A.U. 6.08232 ANG ATOM: 3 As AT -1.0000 0.0000 0.3545 IS 11.49392 A.U. 6.08232 ANG ATOM: 3 As AT 1.0000 0.0000 0.3545 IS 11.49392 A.U. 6.08232 ANG ATOM: 3 As AT 0.0000 1.0000 0.3545 IS 11.49392 A.U. 6.08232 ANG ATOM: 3 As AT 0.0000 -1.0000 -0.3545 IS 11.49392 A.U. 6.08232 ANG ATOM: 3 As AT -1.0000 0.0000 -0.3545 IS 11.49392 A.U. 6.08232 ANG ATOM: 3 As AT 1.0000 0.0000 -0.3545 IS 11.49392 A.U. 6.08232 ANG ATOM: 3 As AT 0.0000 1.0000 -0.3545 IS 11.49392 A.U. 6.08232 ANG ATOM: 3 As AT -0.5000 -1.5000 0.1455 IS 12.36877 A.U. 6.54527 ANG ATOM: 3 As AT 0.5000 -1.5000 0.1455 IS 12.36877 A.U. 6.54527 ANG ATOM: 3 As AT -1.5000 -0.5000 0.1455 IS 12.36877 A.U. 6.54527 ANG ATOM: 3 As AT 1.5000 -0.5000 0.1455 IS 12.36877 A.U. 6.54527 ANG ATOM: 3 As AT -1.5000 0.5000 0.1455 IS 12.36877 A.U. 6.54527 ANG ATOM: 3 As AT 1.5000 0.5000 0.1455 IS 12.36877 A.U. 6.54527 ANG ATOM: 3 As AT -0.5000 1.5000 0.1455 IS 12.36877 A.U. 6.54527 ANG ATOM: 3 As AT 0.5000 1.5000 0.1455 IS 12.36877 A.U. 6.54527 ANG ATOM: 3 As AT -0.5000 -1.5000 -0.1455 IS 12.36877 A.U. 6.54527 ANG ATOM: 3 As AT 0.5000 -1.5000 -0.1455 IS 12.36877 A.U. 6.54527 ANG ATOM: 3 As AT -1.5000 -0.5000 -0.1455 IS 12.36877 A.U. 6.54527 ANG ATOM: 3 As AT 1.5000 -0.5000 -0.1455 IS 12.36877 A.U. 6.54527 ANG ATOM: 3 As AT -1.5000 0.5000 -0.1455 IS 12.36877 A.U. 6.54527 ANG ATOM: 3 As AT 1.5000 0.5000 -0.1455 IS 12.36877 A.U. 6.54527 ANG ATOM: 3 As AT -0.5000 1.5000 -0.1455 IS 12.36877 A.U. 6.54527 ANG ATOM: 3 As AT 0.5000 1.5000 -0.1455 IS 12.36877 A.U. 6.54527 ANG Atom 1 equiv 1 Ba Bond-Valence Sum 2.58 2.83 ATOM: 2 EQUIV. 1 Fe AT 0.50000 0.00000 0.25000 RMT( 2)=2.39000 AND RMT( 3)=2.12000 SUMS TO 4.51000 LT. NN-DIST= 4.54150 ATOM: 3 As AT 0.0000 0.0000 0.3545 IS 4.54150 A.U. 2.40326 ANG ATOM: 3 As AT 1.0000 0.0000 0.3545 IS 4.54150 A.U. 2.40326 ANG ATOM: 3 As AT 0.5000 -0.5000 0.1455 IS 4.54150 A.U. 2.40326 ANG ATOM: 3 As AT 0.5000 0.5000 0.1455 IS 4.54150 A.U. 2.40326 ANG ATOM: 2 Fe AT 0.0000 -0.5000 0.2500 IS 5.29485 A.U. 2.80191 ANG ATOM: 2 Fe AT 1.0000 -0.5000 0.2500 IS 5.29485 A.U. 2.80191 ANG ATOM: 2 Fe AT 0.0000 0.5000 0.2500 IS 5.29485 A.U. 2.80191 ANG ATOM: 2 Fe AT 1.0000 0.5000 0.2500 IS 5.29485 A.U. 2.80191 ANG ATOM: 1 Ba AT 0.0000 0.0000 0.0000 IS 7.19963 A.U. 3.80988 ANG ATOM: 1 Ba AT 0.5000 -0.5000 0.5000 IS 7.19963 A.U. 3.80988 ANG ATOM: 1 Ba AT 1.0000 0.0000 0.0000 IS 7.19963 A.U. 3.80988 ANG ATOM: 1 Ba AT 0.5000 0.5000 0.5000 IS 7.19963 A.U. 3.80988 ANG ATOM: 2 Fe AT 0.5000 -1.0000 0.2500 IS 7.48804 A.U. 3.96250 ANG ATOM: 2 Fe AT -0.5000 0.0000 0.2500 IS 7.48804 A.U. 3.96250 ANG ATOM: 2 Fe AT 1.5000 0.0000 0.2500 IS 7.48804 A.U. 3.96250 ANG ATOM: 2 Fe AT 0.5000 1.0000 0.2500 IS 7.48804 A.U. 3.96250 ANG ATOM: 3 As AT 0.0000 -1.0000 0.3545 IS 8.75763 A.U. 4.63433 ANG ATOM: 3 As AT 1.0000 -1.0000 0.3545 IS 8.75763 A.U. 4.63433 ANG ATOM: 3 As AT 0.0000 1.0000 0.3545 IS 8.75763 A.U. 4.63433 ANG ATOM: 3 As AT 1.0000 1.0000 0.3545 IS 8.75763 A.U. 4.63433 ANG ATOM: 3 As AT -0.5000 -0.5000 0.1455 IS 8.75763 A.U. 4.63433 ANG ATOM: 3 As AT 1.5000 -0.5000 0.1455 IS 8.75763 A.U. 4.63433 ANG ATOM: 3 As AT -0.5000 0.5000 0.1455 IS 8.75763 A.U. 4.63433 ANG ATOM: 3 As AT 1.5000 0.5000 0.1455 IS 8.75763 A.U. 4.63433 ANG Atom 2 equiv 1 Fe Bond-Valence Sum 3.48 3.71 ATOM: 2 EQUIV. 2 Fe AT 0.50000 0.00000 0.75000 ATOM: 3 As AT 0.0000 0.0000 0.6455 IS 4.54150 A.U. 2.40326 ANG ATOM: 3 As AT 0.5000 -0.5000 0.8545 IS 4.54150 A.U. 2.40326 ANG ATOM: 3 As AT 1.0000 0.0000 0.6455 IS 4.54150 A.U. 2.40326 ANG ATOM: 3 As AT 0.5000 0.5000 0.8545 IS 4.54150 A.U. 2.40326 ANG ATOM: 2 Fe AT 0.0000 -0.5000 0.7500 IS 5.29485 A.U. 2.80191 ANG ATOM: 2 Fe AT 1.0000 -0.5000 0.7500 IS 5.29485 A.U. 2.80191 ANG ATOM: 2 Fe AT 0.0000 0.5000 0.7500 IS 5.29485 A.U. 2.80191 ANG ATOM: 2 Fe AT 1.0000 0.5000 0.7500 IS 5.29485 A.U. 2.80191 ANG ATOM: 1 Ba AT 0.5000 -0.5000 0.5000 IS 7.19963 A.U. 3.80988 ANG ATOM: 1 Ba AT 0.0000 0.0000 1.0000 IS 7.19963 A.U. 3.80988 ANG ATOM: 1 Ba AT 0.5000 0.5000 0.5000 IS 7.19963 A.U. 3.80988 ANG ATOM: 1 Ba AT 1.0000 0.0000 1.0000 IS 7.19963 A.U. 3.80988 ANG ATOM: 2 Fe AT 0.5000 -1.0000 0.7500 IS 7.48804 A.U. 3.96250 ANG ATOM: 2 Fe AT -0.5000 0.0000 0.7500 IS 7.48804 A.U. 3.96250 ANG ATOM: 2 Fe AT 1.5000 0.0000 0.7500 IS 7.48804 A.U. 3.96250 ANG ATOM: 2 Fe AT 0.5000 1.0000 0.7500 IS 7.48804 A.U. 3.96250 ANG ATOM: 3 As AT 0.0000 -1.0000 0.6455 IS 8.75763 A.U. 4.63433 ANG ATOM: 3 As AT 1.0000 -1.0000 0.6455 IS 8.75763 A.U. 4.63433 ANG ATOM: 3 As AT -0.5000 -0.5000 0.8545 IS 8.75763 A.U. 4.63433 ANG ATOM: 3 As AT 1.5000 -0.5000 0.8545 IS 8.75763 A.U. 4.63433 ANG ATOM: 3 As AT -0.5000 0.5000 0.8545 IS 8.75763 A.U. 4.63433 ANG ATOM: 3 As AT 0.0000 1.0000 0.6455 IS 8.75763 A.U. 4.63433 ANG ATOM: 3 As AT 1.0000 1.0000 0.6455 IS 8.75763 A.U. 4.63433 ANG ATOM: 3 As AT 1.5000 0.5000 0.8545 IS 8.75763 A.U. 4.63433 ANG Atom 2 equiv 2 Fe Bond-Valence Sum 3.48 3.71 ATOM: 3 EQUIV. 1 As AT 0.00000 0.00000 0.35450 RMT( 3)=2.12000 AND RMT( 2)=2.39000 SUMS TO 4.51000 LT. NN-DIST= 4.54150 ATOM: 2 Fe AT 0.0000 -0.5000 0.2500 IS 4.54150 A.U. 2.40326 ANG ATOM: 2 Fe AT -0.5000 0.0000 0.2500 IS 4.54150 A.U. 2.40326 ANG ATOM: 2 Fe AT 0.0000 0.5000 0.2500 IS 4.54150 A.U. 2.40326 ANG ATOM: 2 Fe AT 0.5000 0.0000 0.2500 IS 4.54150 A.U. 2.40326 ANG ATOM: 1 Ba AT -0.5000 -0.5000 0.5000 IS 6.39100 A.U. 3.38197 ANG ATOM: 1 Ba AT 0.5000 -0.5000 0.5000 IS 6.39100 A.U. 3.38197 ANG ATOM: 1 Ba AT -0.5000 0.5000 0.5000 IS 6.39100 A.U. 3.38197 ANG ATOM: 1 Ba AT 0.5000 0.5000 0.5000 IS 6.39100 A.U. 3.38197 ANG ATOM: 3 As AT 0.0000 0.0000 0.6455 IS 7.15808 A.U. 3.78789 ANG ATOM: 3 As AT -0.5000 -0.5000 0.1455 IS 7.38008 A.U. 3.90537 ANG ATOM: 3 As AT 0.5000 -0.5000 0.1455 IS 7.38008 A.U. 3.90537 ANG ATOM: 3 As AT -0.5000 0.5000 0.1455 IS 7.38008 A.U. 3.90537 ANG ATOM: 3 As AT 0.5000 0.5000 0.1455 IS 7.38008 A.U. 3.90537 ANG ATOM: 3 As AT 0.0000 -1.0000 0.3545 IS 7.48804 A.U. 3.96250 ANG ATOM: 3 As AT -1.0000 0.0000 0.3545 IS 7.48804 A.U. 3.96250 ANG ATOM: 3 As AT 1.0000 0.0000 0.3545 IS 7.48804 A.U. 3.96250 ANG ATOM: 3 As AT 0.0000 1.0000 0.3545 IS 7.48804 A.U. 3.96250 ANG ATOM: 1 Ba AT 0.0000 0.0000 0.0000 IS 8.72006 A.U. 4.61446 ANG ATOM: 2 Fe AT -1.0000 -0.5000 0.2500 IS 8.75763 A.U. 4.63433 ANG ATOM: 2 Fe AT -0.5000 -1.0000 0.2500 IS 8.75763 A.U. 4.63433 ANG ATOM: 2 Fe AT 0.5000 -1.0000 0.2500 IS 8.75763 A.U. 4.63433 ANG ATOM: 2 Fe AT 1.0000 -0.5000 0.2500 IS 8.75763 A.U. 4.63433 ANG ATOM: 2 Fe AT -1.0000 0.5000 0.2500 IS 8.75763 A.U. 4.63433 ANG ATOM: 2 Fe AT 1.0000 0.5000 0.2500 IS 8.75763 A.U. 4.63433 ANG ATOM: 2 Fe AT -0.5000 1.0000 0.2500 IS 8.75763 A.U. 4.63433 ANG ATOM: 2 Fe AT 0.5000 1.0000 0.2500 IS 8.75763 A.U. 4.63433 ANG Atom 3 equiv 1 As Bond-Valence Sum 4.77 5.13 ATOM: 3 EQUIV. 2 As AT 0.00000 0.00000 0.64550 ATOM: 2 Fe AT -0.5000 0.0000 0.7500 IS 4.54150 A.U. 2.40326 ANG ATOM: 2 Fe AT 0.0000 -0.5000 0.7500 IS 4.54150 A.U. 2.40326 ANG ATOM: 2 Fe AT 0.5000 0.0000 0.7500 IS 4.54150 A.U. 2.40326 ANG ATOM: 2 Fe AT 0.0000 0.5000 0.7500 IS 4.54150 A.U. 2.40326 ANG ATOM: 1 Ba AT -0.5000 -0.5000 0.5000 IS 6.39100 A.U. 3.38197 ANG ATOM: 1 Ba AT 0.5000 -0.5000 0.5000 IS 6.39100 A.U. 3.38197 ANG ATOM: 1 Ba AT -0.5000 0.5000 0.5000 IS 6.39100 A.U. 3.38197 ANG ATOM: 1 Ba AT 0.5000 0.5000 0.5000 IS 6.39100 A.U. 3.38197 ANG ATOM: 3 As AT 0.0000 0.0000 0.3545 IS 7.15808 A.U. 3.78789 ANG ATOM: 3 As AT -0.5000 -0.5000 0.8545 IS 7.38008 A.U. 3.90537 ANG ATOM: 3 As AT 0.5000 -0.5000 0.8545 IS 7.38008 A.U. 3.90537 ANG ATOM: 3 As AT -0.5000 0.5000 0.8545 IS 7.38008 A.U. 3.90537 ANG ATOM: 3 As AT 0.5000 0.5000 0.8545 IS 7.38008 A.U. 3.90537 ANG ATOM: 3 As AT 0.0000 -1.0000 0.6455 IS 7.48804 A.U. 3.96250 ANG ATOM: 3 As AT -1.0000 0.0000 0.6455 IS 7.48804 A.U. 3.96250 ANG ATOM: 3 As AT 1.0000 0.0000 0.6455 IS 7.48804 A.U. 3.96250 ANG ATOM: 3 As AT 0.0000 1.0000 0.6455 IS 7.48804 A.U. 3.96250 ANG ATOM: 1 Ba AT 0.0000 0.0000 1.0000 IS 8.72006 A.U. 4.61446 ANG ATOM: 2 Fe AT -0.5000 -1.0000 0.7500 IS 8.75763 A.U. 4.63433 ANG ATOM: 2 Fe AT 0.5000 -1.0000 0.7500 IS 8.75763 A.U. 4.63433 ANG ATOM: 2 Fe AT -1.0000 -0.5000 0.7500 IS 8.75763 A.U. 4.63433 ANG ATOM: 2 Fe AT 1.0000 -0.5000 0.7500 IS 8.75763 A.U. 4.63433 ANG ATOM: 2 Fe AT -1.0000 0.5000 0.7500 IS 8.75763 A.U. 4.63433 ANG ATOM: 2 Fe AT -0.5000 1.0000 0.7500 IS 8.75763 A.U. 4.63433 ANG ATOM: 2 Fe AT 0.5000 1.0000 0.7500 IS 8.75763 A.U. 4.63433 ANG ATOM: 2 Fe AT 1.0000 0.5000 0.7500 IS 8.75763 A.U. 4.63433 ANG Atom 3 equiv 2 As Bond-Valence Sum 4.77 5.13 SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 6.391 8 33.0| 7.200 8 26.0| 7.488 4 56.0| 8.720 2 33.0| 2 | 4.542 4 33.0| 5.295 4 26.0| 7.200 4 56.0| 7.488 4 26.0| 3 | 4.542 4 33.0| 5.295 4 26.0| 7.200 4 56.0| 7.488 4 26.0| 4 | 4.542 4 26.0| 6.391 4 56.0| 7.158 1 33.0| 7.380 4 33.0| 5 | 4.542 4 26.0| 6.391 4 56.0| 7.158 1 33.0| 7.380 4 33.0| 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: 4 and ATOM: 4 are equivalent ATOM: 4 and ATOM: 5 are equivalent ATOM KIND: 1 OLD and NEW MULTIPLICITY: 1 1 ATOM KIND: 2 OLD and NEW MULTIPLICITY: 2 2 ATOM KIND: 3 OLD and NEW MULTIPLICITY: 2 2