blebleble P 2 RELA 10.017816 11.311523 5.446569 90.000000 90.000000 90.000000 -1 0.00000000 0.00000000 0.00000000 2 -1 0.50000000 0.50000000 0.50000000 Fe NPT= 781 R0=0.00005000 RMT= 2.3500 Z: 26.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 -2 0.17630000 0.36240000 0.00000000 4 -2 0.67630000 0.13760000 0.50000000 -2 0.32370000 0.86240000 0.50000000 -2 0.82370000 0.63760000 0.00000000 As NPT= 781 R0=0.00005000 RMT= 2.0900 Z: 33.0 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 0.00000 0.00000 0.00000 RMT( 1)=2.35000 AND RMT( 2)=2.09000 SUMS TO 4.44000 LT. NN-DIST= 4.46357 ATOM: 2 As AT 0.1763 0.3624 0.0000 IS 4.46357 A.U. 2.36202 ANG ATOM: 2 As AT -0.1763 -0.3624 0.0000 IS 4.46357 A.U. 2.36202 ANG ATOM: 2 As AT -0.3237 0.1376 -0.5000 IS 4.51159 A.U. 2.38743 ANG ATOM: 2 As AT -0.3237 0.1376 0.5000 IS 4.51159 A.U. 2.38743 ANG ATOM: 2 As AT 0.3237 -0.1376 -0.5000 IS 4.51159 A.U. 2.38743 ANG ATOM: 2 As AT 0.3237 -0.1376 0.5000 IS 4.51159 A.U. 2.38743 ANG ATOM: 1 Fe AT 0.0000 0.0000 -1.0000 IS 5.44657 A.U. 2.88220 ANG ATOM: 1 Fe AT 0.0000 0.0000 1.0000 IS 5.44657 A.U. 2.88220 ANG ATOM: 2 As AT 0.1763 0.3624 -1.0000 IS 7.04192 A.U. 3.72642 ANG ATOM: 2 As AT 0.1763 0.3624 1.0000 IS 7.04192 A.U. 3.72642 ANG ATOM: 2 As AT -0.1763 -0.3624 1.0000 IS 7.04192 A.U. 3.72642 ANG ATOM: 2 As AT -0.1763 -0.3624 -1.0000 IS 7.04192 A.U. 3.72642 ANG ATOM: 2 As AT -0.1763 0.6376 0.0000 IS 7.42533 A.U. 3.92931 ANG ATOM: 2 As AT 0.1763 -0.6376 0.0000 IS 7.42533 A.U. 3.92931 ANG ATOM: 2 As AT -0.6763 -0.1376 0.5000 IS 7.46593 A.U. 3.95080 ANG ATOM: 2 As AT -0.6763 -0.1376 -0.5000 IS 7.46593 A.U. 3.95080 ANG ATOM: 2 As AT 0.6763 0.1376 -0.5000 IS 7.46593 A.U. 3.95080 ANG ATOM: 2 As AT 0.6763 0.1376 0.5000 IS 7.46593 A.U. 3.95080 ANG ATOM: 1 Fe AT -0.5000 -0.5000 0.5000 IS 8.03076 A.U. 4.24969 ANG ATOM: 1 Fe AT -0.5000 0.5000 -0.5000 IS 8.03076 A.U. 4.24969 ANG ATOM: 1 Fe AT -0.5000 0.5000 0.5000 IS 8.03076 A.U. 4.24969 ANG ATOM: 1 Fe AT 0.5000 -0.5000 -0.5000 IS 8.03076 A.U. 4.24969 ANG ATOM: 1 Fe AT 0.5000 -0.5000 0.5000 IS 8.03076 A.U. 4.24969 ANG ATOM: 1 Fe AT 0.5000 0.5000 -0.5000 IS 8.03076 A.U. 4.24969 ANG ATOM: 1 Fe AT 0.5000 0.5000 0.5000 IS 8.03076 A.U. 4.24969 ANG ATOM: 1 Fe AT -0.5000 -0.5000 -0.5000 IS 8.03076 A.U. 4.24969 ANG ATOM: 2 As AT -0.3237 0.1376 -1.5000 IS 8.92662 A.U. 4.72376 ANG ATOM: 2 As AT -0.3237 0.1376 1.5000 IS 8.92662 A.U. 4.72376 ANG ATOM: 2 As AT 0.3237 -0.1376 -1.5000 IS 8.92662 A.U. 4.72376 ANG ATOM: 2 As AT 0.3237 -0.1376 1.5000 IS 8.92662 A.U. 4.72376 ANG ATOM: 1 EQUIV. 2 Fe AT 0.50000 0.50000 0.50000 ATOM: 2 As AT 0.6763 0.1376 0.5000 IS 4.46357 A.U. 2.36202 ANG ATOM: 2 As AT 0.3237 0.8624 0.5000 IS 4.46357 A.U. 2.36202 ANG ATOM: 2 As AT 0.1763 0.3624 0.0000 IS 4.51159 A.U. 2.38743 ANG ATOM: 2 As AT 0.8237 0.6376 0.0000 IS 4.51159 A.U. 2.38743 ANG ATOM: 2 As AT 0.1763 0.3624 1.0000 IS 4.51159 A.U. 2.38743 ANG ATOM: 2 As AT 0.8237 0.6376 1.0000 IS 4.51159 A.U. 2.38743 ANG ATOM: 1 Fe AT 0.5000 0.5000 -0.5000 IS 5.44657 A.U. 2.88220 ANG ATOM: 1 Fe AT 0.5000 0.5000 1.5000 IS 5.44657 A.U. 2.88220 ANG ATOM: 2 As AT 0.6763 0.1376 -0.5000 IS 7.04192 A.U. 3.72642 ANG ATOM: 2 As AT 0.6763 0.1376 1.5000 IS 7.04192 A.U. 3.72642 ANG ATOM: 2 As AT 0.3237 0.8624 -0.5000 IS 7.04192 A.U. 3.72642 ANG ATOM: 2 As AT 0.3237 0.8624 1.5000 IS 7.04192 A.U. 3.72642 ANG ATOM: 2 As AT 0.3237 -0.1376 0.5000 IS 7.42533 A.U. 3.92931 ANG ATOM: 2 As AT 0.6763 1.1376 0.5000 IS 7.42533 A.U. 3.92931 ANG ATOM: 2 As AT 1.1763 0.3624 0.0000 IS 7.46593 A.U. 3.95080 ANG ATOM: 2 As AT 1.1763 0.3624 1.0000 IS 7.46593 A.U. 3.95080 ANG ATOM: 2 As AT -0.1763 0.6376 1.0000 IS 7.46593 A.U. 3.95080 ANG ATOM: 2 As AT -0.1763 0.6376 0.0000 IS 7.46593 A.U. 3.95080 ANG ATOM: 1 Fe AT 0.0000 0.0000 0.0000 IS 8.03076 A.U. 4.24969 ANG ATOM: 1 Fe AT 0.0000 0.0000 1.0000 IS 8.03076 A.U. 4.24969 ANG ATOM: 1 Fe AT 0.0000 1.0000 0.0000 IS 8.03076 A.U. 4.24969 ANG ATOM: 1 Fe AT 0.0000 1.0000 1.0000 IS 8.03076 A.U. 4.24969 ANG ATOM: 1 Fe AT 1.0000 0.0000 0.0000 IS 8.03076 A.U. 4.24969 ANG ATOM: 1 Fe AT 1.0000 0.0000 1.0000 IS 8.03076 A.U. 4.24969 ANG ATOM: 1 Fe AT 1.0000 1.0000 0.0000 IS 8.03076 A.U. 4.24969 ANG ATOM: 1 Fe AT 1.0000 1.0000 1.0000 IS 8.03076 A.U. 4.24969 ANG ATOM: 2 As AT 0.1763 0.3624 -1.0000 IS 8.92662 A.U. 4.72376 ANG ATOM: 2 As AT 0.8237 0.6376 -1.0000 IS 8.92662 A.U. 4.72376 ANG ATOM: 2 As AT 0.1763 0.3624 2.0000 IS 8.92662 A.U. 4.72376 ANG ATOM: 2 As AT 0.8237 0.6376 2.0000 IS 8.92662 A.U. 4.72376 ANG ATOM: 2 EQUIV. 1 As AT 0.17630 0.36240 0.00000 RMT( 2)=2.09000 AND RMT( 1)=2.35000 SUMS TO 4.44000 LT. NN-DIST= 4.46357 ATOM: 1 Fe AT 0.0000 0.0000 0.0000 IS 4.46357 A.U. 2.36202 ANG ATOM: 1 Fe AT 0.5000 0.5000 -0.5000 IS 4.51159 A.U. 2.38743 ANG ATOM: 1 Fe AT 0.5000 0.5000 0.5000 IS 4.51159 A.U. 2.38743 ANG ATOM: 2 As AT -0.1763 0.6376 0.0000 IS 4.70822 A.U. 2.49148 ANG ATOM: 2 As AT 0.1763 0.3624 -1.0000 IS 5.44657 A.U. 2.88220 ANG ATOM: 2 As AT 0.1763 0.3624 1.0000 IS 5.44657 A.U. 2.88220 ANG ATOM: 2 As AT 0.6763 0.1376 -0.5000 IS 6.24271 A.U. 3.30350 ANG ATOM: 2 As AT 0.6763 0.1376 0.5000 IS 6.24271 A.U. 3.30350 ANG ATOM: 2 As AT -0.3237 0.1376 -0.5000 IS 6.24271 A.U. 3.30350 ANG ATOM: 2 As AT -0.3237 0.1376 0.5000 IS 6.24271 A.U. 3.30350 ANG ATOM: 2 As AT 0.3237 -0.1376 -0.5000 IS 6.44859 A.U. 3.41245 ANG ATOM: 2 As AT 0.3237 -0.1376 0.5000 IS 6.44859 A.U. 3.41245 ANG ATOM: 2 As AT 0.3237 0.8624 -0.5000 IS 6.44859 A.U. 3.41245 ANG ATOM: 2 As AT 0.3237 0.8624 0.5000 IS 6.44859 A.U. 3.41245 ANG ATOM: 1 Fe AT 0.0000 0.0000 -1.0000 IS 7.04192 A.U. 3.72642 ANG ATOM: 1 Fe AT 0.0000 0.0000 1.0000 IS 7.04192 A.U. 3.72642 ANG ATOM: 2 As AT 0.8237 0.6376 0.0000 IS 7.19392 A.U. 3.80686 ANG ATOM: 2 As AT -0.1763 0.6376 1.0000 IS 7.19948 A.U. 3.80980 ANG ATOM: 2 As AT -0.1763 0.6376 -1.0000 IS 7.19948 A.U. 3.80980 ANG ATOM: 1 Fe AT 0.0000 1.0000 0.0000 IS 7.42533 A.U. 3.92931 ANG ATOM: 1 Fe AT -0.5000 0.5000 -0.5000 IS 7.46593 A.U. 3.95080 ANG ATOM: 1 Fe AT -0.5000 0.5000 0.5000 IS 7.46593 A.U. 3.95080 ANG ATOM: 1 Fe AT 0.5000 0.5000 -1.5000 IS 8.92662 A.U. 4.72376 ANG ATOM: 1 Fe AT 0.5000 0.5000 1.5000 IS 8.92662 A.U. 4.72376 ANG ATOM: 2 EQUIV. 2 As AT 0.67630 0.13760 0.50000 ATOM: 1 Fe AT 0.5000 0.5000 0.5000 IS 4.46357 A.U. 2.36202 ANG ATOM: 1 Fe AT 1.0000 0.0000 0.0000 IS 4.51159 A.U. 2.38743 ANG ATOM: 1 Fe AT 1.0000 0.0000 1.0000 IS 4.51159 A.U. 2.38743 ANG ATOM: 2 As AT 0.3237 -0.1376 0.5000 IS 4.70822 A.U. 2.49148 ANG ATOM: 2 As AT 0.6763 0.1376 -0.5000 IS 5.44657 A.U. 2.88220 ANG ATOM: 2 As AT 0.6763 0.1376 1.5000 IS 5.44657 A.U. 2.88220 ANG ATOM: 2 As AT 1.1763 0.3624 0.0000 IS 6.24271 A.U. 3.30350 ANG ATOM: 2 As AT 1.1763 0.3624 1.0000 IS 6.24271 A.U. 3.30350 ANG ATOM: 2 As AT 0.1763 0.3624 0.0000 IS 6.24271 A.U. 3.30350 ANG ATOM: 2 As AT 0.1763 0.3624 1.0000 IS 6.24271 A.U. 3.30350 ANG ATOM: 2 As AT 0.8237 -0.3624 0.0000 IS 6.44859 A.U. 3.41245 ANG ATOM: 2 As AT 0.8237 -0.3624 1.0000 IS 6.44859 A.U. 3.41245 ANG ATOM: 2 As AT 0.8237 0.6376 0.0000 IS 6.44859 A.U. 3.41245 ANG ATOM: 2 As AT 0.8237 0.6376 1.0000 IS 6.44859 A.U. 3.41245 ANG ATOM: 1 Fe AT 0.5000 0.5000 -0.5000 IS 7.04192 A.U. 3.72642 ANG ATOM: 1 Fe AT 0.5000 0.5000 1.5000 IS 7.04192 A.U. 3.72642 ANG ATOM: 2 As AT 1.3237 -0.1376 0.5000 IS 7.19392 A.U. 3.80686 ANG ATOM: 2 As AT 0.3237 -0.1376 -0.5000 IS 7.19948 A.U. 3.80980 ANG ATOM: 2 As AT 0.3237 -0.1376 1.5000 IS 7.19948 A.U. 3.80980 ANG ATOM: 1 Fe AT 0.5000 -0.5000 0.5000 IS 7.42533 A.U. 3.92931 ANG ATOM: 1 Fe AT 0.0000 0.0000 0.0000 IS 7.46593 A.U. 3.95080 ANG ATOM: 1 Fe AT 0.0000 0.0000 1.0000 IS 7.46593 A.U. 3.95080 ANG ATOM: 1 Fe AT 1.0000 0.0000 -1.0000 IS 8.92662 A.U. 4.72376 ANG ATOM: 1 Fe AT 1.0000 0.0000 2.0000 IS 8.92662 A.U. 4.72376 ANG ATOM: 2 EQUIV. 3 As AT 0.32370 0.86240 0.50000 ATOM: 1 Fe AT 0.5000 0.5000 0.5000 IS 4.46357 A.U. 2.36202 ANG ATOM: 1 Fe AT 0.0000 1.0000 0.0000 IS 4.51159 A.U. 2.38743 ANG ATOM: 1 Fe AT 0.0000 1.0000 1.0000 IS 4.51159 A.U. 2.38743 ANG ATOM: 2 As AT 0.6763 1.1376 0.5000 IS 4.70822 A.U. 2.49148 ANG ATOM: 2 As AT 0.3237 0.8624 -0.5000 IS 5.44657 A.U. 2.88220 ANG ATOM: 2 As AT 0.3237 0.8624 1.5000 IS 5.44657 A.U. 2.88220 ANG ATOM: 2 As AT -0.1763 0.6376 1.0000 IS 6.24271 A.U. 3.30350 ANG ATOM: 2 As AT 0.8237 0.6376 0.0000 IS 6.24271 A.U. 3.30350 ANG ATOM: 2 As AT 0.8237 0.6376 1.0000 IS 6.24271 A.U. 3.30350 ANG ATOM: 2 As AT -0.1763 0.6376 0.0000 IS 6.24271 A.U. 3.30350 ANG ATOM: 2 As AT 0.1763 0.3624 0.0000 IS 6.44859 A.U. 3.41245 ANG ATOM: 2 As AT 0.1763 0.3624 1.0000 IS 6.44859 A.U. 3.41245 ANG ATOM: 2 As AT 0.1763 1.3624 0.0000 IS 6.44859 A.U. 3.41245 ANG ATOM: 2 As AT 0.1763 1.3624 1.0000 IS 6.44859 A.U. 3.41245 ANG ATOM: 1 Fe AT 0.5000 0.5000 -0.5000 IS 7.04192 A.U. 3.72642 ANG ATOM: 1 Fe AT 0.5000 0.5000 1.5000 IS 7.04192 A.U. 3.72642 ANG ATOM: 2 As AT -0.3237 1.1376 0.5000 IS 7.19392 A.U. 3.80686 ANG ATOM: 2 As AT 0.6763 1.1376 -0.5000 IS 7.19948 A.U. 3.80980 ANG ATOM: 2 As AT 0.6763 1.1376 1.5000 IS 7.19948 A.U. 3.80980 ANG ATOM: 1 Fe AT 0.5000 1.5000 0.5000 IS 7.42533 A.U. 3.92931 ANG ATOM: 1 Fe AT 1.0000 1.0000 0.0000 IS 7.46593 A.U. 3.95080 ANG ATOM: 1 Fe AT 1.0000 1.0000 1.0000 IS 7.46593 A.U. 3.95080 ANG ATOM: 1 Fe AT 0.0000 1.0000 -1.0000 IS 8.92662 A.U. 4.72376 ANG ATOM: 1 Fe AT 0.0000 1.0000 2.0000 IS 8.92662 A.U. 4.72376 ANG ATOM: 2 EQUIV. 4 As AT 0.82370 0.63760 0.00000 ATOM: 1 Fe AT 1.0000 1.0000 0.0000 IS 4.46357 A.U. 2.36202 ANG ATOM: 1 Fe AT 0.5000 0.5000 -0.5000 IS 4.51159 A.U. 2.38743 ANG ATOM: 1 Fe AT 0.5000 0.5000 0.5000 IS 4.51159 A.U. 2.38743 ANG ATOM: 2 As AT 1.1763 0.3624 0.0000 IS 4.70822 A.U. 2.49148 ANG ATOM: 2 As AT 0.8237 0.6376 -1.0000 IS 5.44657 A.U. 2.88220 ANG ATOM: 2 As AT 0.8237 0.6376 1.0000 IS 5.44657 A.U. 2.88220 ANG ATOM: 2 As AT 0.3237 0.8624 -0.5000 IS 6.24271 A.U. 3.30350 ANG ATOM: 2 As AT 0.3237 0.8624 0.5000 IS 6.24271 A.U. 3.30350 ANG ATOM: 2 As AT 1.3237 0.8624 -0.5000 IS 6.24271 A.U. 3.30350 ANG ATOM: 2 As AT 1.3237 0.8624 0.5000 IS 6.24271 A.U. 3.30350 ANG ATOM: 2 As AT 0.6763 0.1376 -0.5000 IS 6.44859 A.U. 3.41245 ANG ATOM: 2 As AT 0.6763 0.1376 0.5000 IS 6.44859 A.U. 3.41245 ANG ATOM: 2 As AT 0.6763 1.1376 -0.5000 IS 6.44859 A.U. 3.41245 ANG ATOM: 2 As AT 0.6763 1.1376 0.5000 IS 6.44859 A.U. 3.41245 ANG ATOM: 1 Fe AT 1.0000 1.0000 -1.0000 IS 7.04192 A.U. 3.72642 ANG ATOM: 1 Fe AT 1.0000 1.0000 1.0000 IS 7.04192 A.U. 3.72642 ANG ATOM: 2 As AT 0.1763 0.3624 0.0000 IS 7.19392 A.U. 3.80686 ANG ATOM: 2 As AT 1.1763 0.3624 -1.0000 IS 7.19948 A.U. 3.80980 ANG ATOM: 2 As AT 1.1763 0.3624 1.0000 IS 7.19948 A.U. 3.80980 ANG ATOM: 1 Fe AT 1.0000 0.0000 0.0000 IS 7.42533 A.U. 3.92931 ANG ATOM: 1 Fe AT 1.5000 0.5000 -0.5000 IS 7.46593 A.U. 3.95080 ANG ATOM: 1 Fe AT 1.5000 0.5000 0.5000 IS 7.46593 A.U. 3.95080 ANG ATOM: 1 Fe AT 0.5000 0.5000 -1.5000 IS 8.92662 A.U. 4.72376 ANG ATOM: 1 Fe AT 0.5000 0.5000 1.5000 IS 8.92662 A.U. 4.72376 ANG SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 4.464 2 33.0| 4.512 4 33.0| 5.447 2 26.0| 7.042 4 33.0| 2 | 4.464 2 33.0| 4.512 4 33.0| 5.447 2 26.0| 7.042 4 33.0| 3 | 4.464 1 26.0| 4.512 2 26.0| 4.708 1 33.0| 5.447 2 33.0| 4 | 4.464 1 26.0| 4.512 2 26.0| 4.708 1 33.0| 5.447 2 33.0| 5 | 4.464 1 26.0| 4.512 2 26.0| 4.708 1 33.0| 5.447 2 33.0| 6 | 4.464 1 26.0| 4.512 2 26.0| 4.708 1 33.0| 5.447 2 33.0| 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: 3 and ATOM: 5 are equivalent ATOM: 3 and ATOM: 6 are equivalent ATOM KIND: 1 OLD and NEW MULTIPLICITY: 2 2 ATOM KIND: 2 OLD and NEW MULTIPLICITY: 4 4