FeTe P 2 RELA 7.222347 7.222347 11.877122 90.000000 90.000000 90.000000 -1 0.25000000 0.75000000 0.00000000 2 -1 0.75000000 0.25000000 0.00000000 Fe NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 26.0 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 -2 0.25000000 0.25000000 0.27920000 2 -2 0.75000000 0.75000000 0.72080000 Te NPT= 781 R0=0.00010000 RMT= 2.2900 Z: 52.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 Bravais Matrix: 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 ATOM: 1 EQUIV. 1 Fe AT 0.25000 0.75000 0.00000 RMT( 1)=2.50000 AND RMT( 2)=2.29000 SUMS TO 4.79000 LT. NN-DIST= 4.90276 ATOM: 2 Te AT -0.2500 0.7500 -0.2792 IS 4.90276 A.U. 2.59443 ANG ATOM: 2 Te AT 0.7500 0.7500 -0.2792 IS 4.90276 A.U. 2.59443 ANG ATOM: 2 Te AT 0.2500 0.2500 0.2792 IS 4.90276 A.U. 2.59443 ANG ATOM: 2 Te AT 0.2500 1.2500 0.2792 IS 4.90276 A.U. 2.59443 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.0000 IS 5.10697 A.U. 2.70249 ANG ATOM: 1 Fe AT -0.2500 1.2500 0.0000 IS 5.10697 A.U. 2.70249 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.0000 IS 5.10697 A.U. 2.70249 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.0000 IS 5.10697 A.U. 2.70249 ANG ATOM: 1 Fe AT -0.7500 0.7500 0.0000 IS 7.22235 A.U. 3.82190 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.0000 IS 7.22235 A.U. 3.82190 ANG ATOM: 1 Fe AT 0.2500 1.7500 0.0000 IS 7.22235 A.U. 3.82190 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.0000 IS 7.22235 A.U. 3.82190 ANG ATOM: 2 Te AT -0.7500 0.2500 0.2792 IS 8.72922 A.U. 4.61930 ANG ATOM: 2 Te AT -0.2500 1.7500 -0.2792 IS 8.72922 A.U. 4.61930 ANG ATOM: 2 Te AT -0.7500 1.2500 0.2792 IS 8.72922 A.U. 4.61930 ANG ATOM: 2 Te AT 0.7500 -0.2500 -0.2792 IS 8.72922 A.U. 4.61930 ANG ATOM: 2 Te AT 0.7500 1.7500 -0.2792 IS 8.72922 A.U. 4.61930 ANG ATOM: 2 Te AT 1.2500 0.2500 0.2792 IS 8.72922 A.U. 4.61930 ANG ATOM: 2 Te AT -0.2500 -0.2500 -0.2792 IS 8.72922 A.U. 4.61930 ANG ATOM: 2 Te AT 1.2500 1.2500 0.2792 IS 8.72922 A.U. 4.61930 ANG ATOM: 2 Te AT -0.2500 0.7500 0.7208 IS 9.29149 A.U. 4.91684 ANG ATOM: 2 Te AT 0.2500 1.2500 -0.7208 IS 9.29149 A.U. 4.91684 ANG ATOM: 2 Te AT 0.2500 0.2500 -0.7208 IS 9.29149 A.U. 4.91684 ANG ATOM: 2 Te AT 0.7500 0.7500 0.7208 IS 9.29149 A.U. 4.91684 ANG ATOM: 1 EQUIV. 2 Fe AT 0.75000 0.25000 0.00000 ATOM: 2 Te AT 0.7500 -0.2500 -0.2792 IS 4.90276 A.U. 2.59443 ANG ATOM: 2 Te AT 0.7500 0.7500 -0.2792 IS 4.90276 A.U. 2.59443 ANG ATOM: 2 Te AT 0.2500 0.2500 0.2792 IS 4.90276 A.U. 2.59443 ANG ATOM: 2 Te AT 1.2500 0.2500 0.2792 IS 4.90276 A.U. 2.59443 ANG ATOM: 1 Fe AT 1.2500 -0.2500 0.0000 IS 5.10697 A.U. 2.70249 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.0000 IS 5.10697 A.U. 2.70249 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.0000 IS 5.10697 A.U. 2.70249 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.0000 IS 5.10697 A.U. 2.70249 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.0000 IS 7.22235 A.U. 3.82190 ANG ATOM: 1 Fe AT 0.7500 -0.7500 0.0000 IS 7.22235 A.U. 3.82190 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.0000 IS 7.22235 A.U. 3.82190 ANG ATOM: 1 Fe AT 1.7500 0.2500 0.0000 IS 7.22235 A.U. 3.82190 ANG ATOM: 2 Te AT -0.2500 0.7500 -0.2792 IS 8.72922 A.U. 4.61930 ANG ATOM: 2 Te AT 0.2500 -0.7500 0.2792 IS 8.72922 A.U. 4.61930 ANG ATOM: 2 Te AT 0.2500 1.2500 0.2792 IS 8.72922 A.U. 4.61930 ANG ATOM: 2 Te AT 1.7500 -0.2500 -0.2792 IS 8.72922 A.U. 4.61930 ANG ATOM: 2 Te AT 1.2500 -0.7500 0.2792 IS 8.72922 A.U. 4.61930 ANG ATOM: 2 Te AT 1.7500 0.7500 -0.2792 IS 8.72922 A.U. 4.61930 ANG ATOM: 2 Te AT -0.2500 -0.2500 -0.2792 IS 8.72922 A.U. 4.61930 ANG ATOM: 2 Te AT 1.2500 1.2500 0.2792 IS 8.72922 A.U. 4.61930 ANG ATOM: 2 Te AT 0.7500 -0.2500 0.7208 IS 9.29149 A.U. 4.91684 ANG ATOM: 2 Te AT 1.2500 0.2500 -0.7208 IS 9.29149 A.U. 4.91684 ANG ATOM: 2 Te AT 0.2500 0.2500 -0.7208 IS 9.29149 A.U. 4.91684 ANG ATOM: 2 Te AT 0.7500 0.7500 0.7208 IS 9.29149 A.U. 4.91684 ANG ATOM: 2 EQUIV. 1 Te AT 0.25000 0.25000 0.27920 RMT( 2)=2.29000 AND RMT( 1)=2.50000 SUMS TO 4.79000 LT. NN-DIST= 4.90276 ATOM: 1 Fe AT 0.2500 0.7500 0.0000 IS 4.90276 A.U. 2.59443 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.0000 IS 4.90276 A.U. 2.59443 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.0000 IS 4.90276 A.U. 2.59443 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.0000 IS 4.90276 A.U. 2.59443 ANG ATOM: 2 Te AT -0.7500 0.2500 0.2792 IS 7.22235 A.U. 3.82190 ANG ATOM: 2 Te AT 0.2500 -0.7500 0.2792 IS 7.22235 A.U. 3.82190 ANG ATOM: 2 Te AT 0.2500 1.2500 0.2792 IS 7.22235 A.U. 3.82190 ANG ATOM: 2 Te AT 1.2500 0.2500 0.2792 IS 7.22235 A.U. 3.82190 ANG ATOM: 2 Te AT -0.2500 0.7500 0.7208 IS 7.32055 A.U. 3.87387 ANG ATOM: 2 Te AT -0.2500 -0.2500 0.7208 IS 7.32055 A.U. 3.87387 ANG ATOM: 2 Te AT 0.7500 -0.2500 0.7208 IS 7.32055 A.U. 3.87387 ANG ATOM: 2 Te AT 0.7500 0.7500 0.7208 IS 7.32055 A.U. 3.87387 ANG ATOM: 2 Te AT -0.2500 0.7500 -0.2792 IS 8.37060 A.U. 4.42953 ANG ATOM: 2 Te AT 0.7500 -0.2500 -0.2792 IS 8.37060 A.U. 4.42953 ANG ATOM: 2 Te AT 0.7500 0.7500 -0.2792 IS 8.37060 A.U. 4.42953 ANG ATOM: 2 Te AT -0.2500 -0.2500 -0.2792 IS 8.37060 A.U. 4.42953 ANG ATOM: 1 Fe AT -0.7500 0.7500 0.0000 IS 8.72922 A.U. 4.61930 ANG ATOM: 1 Fe AT -0.2500 1.2500 0.0000 IS 8.72922 A.U. 4.61930 ANG ATOM: 1 Fe AT 0.7500 -0.7500 0.0000 IS 8.72922 A.U. 4.61930 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.0000 IS 8.72922 A.U. 4.61930 ANG ATOM: 1 Fe AT 1.2500 -0.2500 0.0000 IS 8.72922 A.U. 4.61930 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.0000 IS 8.72922 A.U. 4.61930 ANG ATOM: 1 Fe AT -0.7500 -0.2500 0.0000 IS 8.72922 A.U. 4.61930 ANG ATOM: 1 Fe AT -0.2500 -0.7500 0.0000 IS 8.72922 A.U. 4.61930 ANG ATOM: 1 Fe AT -0.2500 0.2500 1.0000 IS 9.29149 A.U. 4.91684 ANG ATOM: 1 Fe AT 0.2500 -0.2500 1.0000 IS 9.29149 A.U. 4.91684 ANG ATOM: 1 Fe AT 0.2500 0.7500 1.0000 IS 9.29149 A.U. 4.91684 ANG ATOM: 1 Fe AT 0.7500 0.2500 1.0000 IS 9.29149 A.U. 4.91684 ANG ATOM: 2 EQUIV. 2 Te AT 0.75000 0.75000 0.72080 ATOM: 1 Fe AT 0.2500 0.7500 1.0000 IS 4.90276 A.U. 2.59443 ANG ATOM: 1 Fe AT 0.7500 0.2500 1.0000 IS 4.90276 A.U. 2.59443 ANG ATOM: 1 Fe AT 0.7500 1.2500 1.0000 IS 4.90276 A.U. 2.59443 ANG ATOM: 1 Fe AT 1.2500 0.7500 1.0000 IS 4.90276 A.U. 2.59443 ANG ATOM: 2 Te AT -0.2500 0.7500 0.7208 IS 7.22235 A.U. 3.82190 ANG ATOM: 2 Te AT 0.7500 -0.2500 0.7208 IS 7.22235 A.U. 3.82190 ANG ATOM: 2 Te AT 0.7500 1.7500 0.7208 IS 7.22235 A.U. 3.82190 ANG ATOM: 2 Te AT 1.7500 0.7500 0.7208 IS 7.22235 A.U. 3.82190 ANG ATOM: 2 Te AT 1.2500 0.2500 0.2792 IS 7.32055 A.U. 3.87387 ANG ATOM: 2 Te AT 1.2500 1.2500 0.2792 IS 7.32055 A.U. 3.87387 ANG ATOM: 2 Te AT 0.2500 0.2500 0.2792 IS 7.32055 A.U. 3.87387 ANG ATOM: 2 Te AT 0.2500 1.2500 0.2792 IS 7.32055 A.U. 3.87387 ANG ATOM: 2 Te AT 0.2500 0.2500 1.2792 IS 8.37060 A.U. 4.42953 ANG ATOM: 2 Te AT 0.2500 1.2500 1.2792 IS 8.37060 A.U. 4.42953 ANG ATOM: 2 Te AT 1.2500 0.2500 1.2792 IS 8.37060 A.U. 4.42953 ANG ATOM: 2 Te AT 1.2500 1.2500 1.2792 IS 8.37060 A.U. 4.42953 ANG ATOM: 1 Fe AT -0.2500 0.2500 1.0000 IS 8.72922 A.U. 4.61930 ANG ATOM: 1 Fe AT -0.2500 1.2500 1.0000 IS 8.72922 A.U. 4.61930 ANG ATOM: 1 Fe AT 0.2500 -0.2500 1.0000 IS 8.72922 A.U. 4.61930 ANG ATOM: 1 Fe AT 0.2500 1.7500 1.0000 IS 8.72922 A.U. 4.61930 ANG ATOM: 1 Fe AT 1.2500 -0.2500 1.0000 IS 8.72922 A.U. 4.61930 ANG ATOM: 1 Fe AT 1.7500 0.2500 1.0000 IS 8.72922 A.U. 4.61930 ANG ATOM: 1 Fe AT 1.2500 1.7500 1.0000 IS 8.72922 A.U. 4.61930 ANG ATOM: 1 Fe AT 1.7500 1.2500 1.0000 IS 8.72922 A.U. 4.61930 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.0000 IS 9.29149 A.U. 4.91684 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.0000 IS 9.29149 A.U. 4.91684 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.0000 IS 9.29149 A.U. 4.91684 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.0000 IS 9.29149 A.U. 4.91684 ANG SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 4.903 4 52.0| 5.107 4 26.0| 7.222 4 26.0| 8.729 8 52.0| 2 | 4.903 4 52.0| 5.107 4 26.0| 7.222 4 26.0| 8.729 8 52.0| 3 | 4.903 4 26.0| 7.222 4 52.0| 7.321 4 52.0| 8.371 4 52.0| 4 | 4.903 4 26.0| 7.222 4 52.0| 7.321 4 52.0| 8.371 4 52.0| LISTING of INDEX of all EQUIVALENT ATOMS: ATOM: 1 and ATOM: 1 are equivalent ATOM: 1 and ATOM: 2 are equivalent ATOM: 3 and ATOM: 3 are equivalent ATOM: 3 and ATOM: 4 are equivalent ATOM KIND: 1 OLD and NEW MULTIPLICITY: 2 2 ATOM KIND: 2 OLD and NEW MULTIPLICITY: 2 2