FeSi P 2 RELA 8.490540 8.490540 8.490540 90.000000 90.000000 90.000000 -1 0.13580000 0.13580000 0.13580000 4 -1 0.36420000 0.86420000 0.63580000 -1 0.63580000 0.36420000 0.86420000 -1 0.86420000 0.63580000 0.36420000 NAMED ATOM: Fe1 Z changed to IATNR+999 to determine equivalency Fe1 NPT= 781 R0=0.00010000 RMT= 2.2600 Z: 26.0 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 -2 0.84400000 0.84400000 0.84400000 4 -2 0.65600000 0.15600000 0.34400000 -2 0.34400000 0.65600000 0.15600000 -2 0.15600000 0.34400000 0.65600000 NAMED ATOM: Si2 Z changed to IATNR+999 to determine equivalency Si2 NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 14.0 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 Bravais Matrix: 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 ATOM: 1 EQUIV. 1 Fe1 AT 0.13580 0.13580 0.13580 RMT( 1)=2.26000 AND RMT( 2)=2.00000 SUMS TO 4.26000 LT. NN-DIST= 4.29122 ATOM: 2 Si2 AT -0.1560 -0.1560 -0.1560 IS 4.29122 A.U. 2.27082 ANG ATOM: 2 Si2 AT -0.3440 0.1560 0.3440 IS 4.44408 A.U. 2.35170 ANG ATOM: 2 Si2 AT 0.3440 -0.3440 0.1560 IS 4.44408 A.U. 2.35170 ANG ATOM: 2 Si2 AT 0.1560 0.3440 -0.3440 IS 4.44408 A.U. 2.35170 ANG ATOM: 2 Si2 AT 0.6560 0.1560 0.3440 IS 4.76049 A.U. 2.51914 ANG ATOM: 2 Si2 AT 0.3440 0.6560 0.1560 IS 4.76049 A.U. 2.51914 ANG ATOM: 2 Si2 AT 0.1560 0.3440 0.6560 IS 4.76049 A.U. 2.51914 ANG ATOM: 1 Fe1 AT -0.1358 -0.3642 0.3642 IS 5.20584 A.U. 2.75481 ANG ATOM: 1 Fe1 AT -0.1358 0.6358 0.3642 IS 5.20584 A.U. 2.75481 ANG ATOM: 1 Fe1 AT 0.3642 -0.1358 0.6358 IS 5.20584 A.U. 2.75481 ANG ATOM: 1 Fe1 AT -0.3642 0.3642 -0.1358 IS 5.20584 A.U. 2.75481 ANG ATOM: 1 Fe1 AT 0.3642 -0.1358 -0.3642 IS 5.20584 A.U. 2.75481 ANG ATOM: 1 Fe1 AT 0.6358 0.3642 -0.1358 IS 5.20584 A.U. 2.75481 ANG ATOM: 2 Si2 AT -0.1560 -0.1560 0.8440 IS 6.95935 A.U. 3.68273 ANG ATOM: 2 Si2 AT -0.1560 0.8440 -0.1560 IS 6.95935 A.U. 3.68273 ANG ATOM: 2 Si2 AT 0.8440 -0.1560 -0.1560 IS 6.95935 A.U. 3.68273 ANG ATOM: 1 Fe1 AT -0.3642 0.3642 0.8642 IS 7.74798 A.U. 4.10005 ANG ATOM: 1 Fe1 AT 0.8642 -0.3642 0.3642 IS 7.74798 A.U. 4.10005 ANG ATOM: 1 Fe1 AT 0.3642 0.8642 -0.3642 IS 7.74798 A.U. 4.10005 ANG ATOM: 1 Fe1 AT 0.3642 0.8642 0.6358 IS 7.74798 A.U. 4.10005 ANG ATOM: 1 Fe1 AT 0.6358 0.3642 0.8642 IS 7.74798 A.U. 4.10005 ANG ATOM: 1 Fe1 AT 0.8642 0.6358 0.3642 IS 7.74798 A.U. 4.10005 ANG ATOM: 2 Si2 AT -0.6560 -0.3440 0.1560 IS 7.86264 A.U. 4.16073 ANG ATOM: 2 Si2 AT -0.3440 0.1560 -0.6560 IS 7.86264 A.U. 4.16073 ANG ATOM: 2 Si2 AT 0.1560 -0.6560 -0.3440 IS 7.86264 A.U. 4.16073 ANG ATOM: 2 Si2 AT -0.6560 0.6560 0.1560 IS 8.04571 A.U. 4.25761 ANG ATOM: 2 Si2 AT 0.1560 -0.6560 0.6560 IS 8.04571 A.U. 4.25761 ANG ATOM: 2 Si2 AT 0.6560 0.1560 -0.6560 IS 8.04571 A.U. 4.25761 ANG ATOM: 1 Fe1 AT -0.6358 -0.1358 0.6358 IS 8.14000 A.U. 4.30750 ANG ATOM: 1 Fe1 AT -0.1358 0.6358 -0.6358 IS 8.14000 A.U. 4.30750 ANG ATOM: 1 Fe1 AT -0.6358 -0.1358 -0.3642 IS 8.14000 A.U. 4.30750 ANG ATOM: 1 Fe1 AT -0.3642 -0.6358 -0.1358 IS 8.14000 A.U. 4.30750 ANG ATOM: 1 Fe1 AT 0.6358 -0.6358 -0.1358 IS 8.14000 A.U. 4.30750 ANG ATOM: 1 Fe1 AT -0.1358 -0.3642 -0.6358 IS 8.14000 A.U. 4.30750 ANG ATOM: 1 Fe1 AT -0.8642 0.1358 0.1358 IS 8.49054 A.U. 4.49300 ANG ATOM: 1 Fe1 AT 0.1358 -0.8642 0.1358 IS 8.49054 A.U. 4.49300 ANG ATOM: 1 Fe1 AT 0.1358 0.1358 -0.8642 IS 8.49054 A.U. 4.49300 ANG ATOM: 1 Fe1 AT 0.1358 0.1358 1.1358 IS 8.49054 A.U. 4.49300 ANG ATOM: 1 Fe1 AT 0.1358 1.1358 0.1358 IS 8.49054 A.U. 4.49300 ANG ATOM: 1 Fe1 AT 1.1358 0.1358 0.1358 IS 8.49054 A.U. 4.49300 ANG ATOM: 1 EQUIV. 2 Fe1 AT 0.36420 0.86420 0.63580 ATOM: 2 Si2 AT 0.6560 1.1560 0.3440 IS 4.29122 A.U. 2.27082 ANG ATOM: 2 Si2 AT 0.8440 0.8440 0.8440 IS 4.44408 A.U. 2.35170 ANG ATOM: 2 Si2 AT 0.3440 0.6560 0.1560 IS 4.44408 A.U. 2.35170 ANG ATOM: 2 Si2 AT 0.1560 1.3440 0.6560 IS 4.44408 A.U. 2.35170 ANG ATOM: 2 Si2 AT -0.1560 0.8440 0.8440 IS 4.76049 A.U. 2.51914 ANG ATOM: 2 Si2 AT 0.3440 0.6560 1.1560 IS 4.76049 A.U. 2.51914 ANG ATOM: 2 Si2 AT 0.1560 0.3440 0.6560 IS 4.76049 A.U. 2.51914 ANG ATOM: 1 Fe1 AT 0.6358 0.3642 0.8642 IS 5.20584 A.U. 2.75481 ANG ATOM: 1 Fe1 AT 0.8642 0.6358 0.3642 IS 5.20584 A.U. 2.75481 ANG ATOM: 1 Fe1 AT 0.1358 1.1358 0.1358 IS 5.20584 A.U. 2.75481 ANG ATOM: 1 Fe1 AT 0.1358 1.1358 1.1358 IS 5.20584 A.U. 2.75481 ANG ATOM: 1 Fe1 AT -0.1358 0.6358 0.3642 IS 5.20584 A.U. 2.75481 ANG ATOM: 1 Fe1 AT 0.6358 1.3642 0.8642 IS 5.20584 A.U. 2.75481 ANG ATOM: 2 Si2 AT 0.6560 1.1560 1.3440 IS 6.95935 A.U. 3.68273 ANG ATOM: 2 Si2 AT -0.3440 1.1560 0.3440 IS 6.95935 A.U. 3.68273 ANG ATOM: 2 Si2 AT 0.6560 0.1560 0.3440 IS 6.95935 A.U. 3.68273 ANG ATOM: 1 Fe1 AT -0.3642 0.3642 0.8642 IS 7.74798 A.U. 4.10005 ANG ATOM: 1 Fe1 AT -0.1358 0.6358 1.3642 IS 7.74798 A.U. 4.10005 ANG ATOM: 1 Fe1 AT -0.3642 1.3642 0.8642 IS 7.74798 A.U. 4.10005 ANG ATOM: 1 Fe1 AT 0.1358 0.1358 1.1358 IS 7.74798 A.U. 4.10005 ANG ATOM: 1 Fe1 AT 0.1358 0.1358 0.1358 IS 7.74798 A.U. 4.10005 ANG ATOM: 1 Fe1 AT 0.8642 0.6358 1.3642 IS 7.74798 A.U. 4.10005 ANG ATOM: 2 Si2 AT 1.1560 1.3440 0.6560 IS 7.86264 A.U. 4.16073 ANG ATOM: 2 Si2 AT 0.8440 0.8440 -0.1560 IS 7.86264 A.U. 4.16073 ANG ATOM: 2 Si2 AT 0.3440 1.6560 0.1560 IS 7.86264 A.U. 4.16073 ANG ATOM: 2 Si2 AT 1.1560 0.3440 0.6560 IS 8.04571 A.U. 4.25761 ANG ATOM: 2 Si2 AT -0.1560 0.8440 -0.1560 IS 8.04571 A.U. 4.25761 ANG ATOM: 2 Si2 AT 0.3440 1.6560 1.1560 IS 8.04571 A.U. 4.25761 ANG ATOM: 1 Fe1 AT 1.1358 1.1358 0.1358 IS 8.14000 A.U. 4.30750 ANG ATOM: 1 Fe1 AT 1.1358 1.1358 1.1358 IS 8.14000 A.U. 4.30750 ANG ATOM: 1 Fe1 AT -0.1358 1.6358 0.3642 IS 8.14000 A.U. 4.30750 ANG ATOM: 1 Fe1 AT 0.6358 0.3642 -0.1358 IS 8.14000 A.U. 4.30750 ANG ATOM: 1 Fe1 AT 0.6358 1.3642 -0.1358 IS 8.14000 A.U. 4.30750 ANG ATOM: 1 Fe1 AT 0.8642 1.6358 0.3642 IS 8.14000 A.U. 4.30750 ANG ATOM: 1 Fe1 AT -0.6358 0.8642 0.6358 IS 8.49054 A.U. 4.49300 ANG ATOM: 1 Fe1 AT 0.3642 -0.1358 0.6358 IS 8.49054 A.U. 4.49300 ANG ATOM: 1 Fe1 AT 0.3642 0.8642 -0.3642 IS 8.49054 A.U. 4.49300 ANG ATOM: 1 Fe1 AT 0.3642 0.8642 1.6358 IS 8.49054 A.U. 4.49300 ANG ATOM: 1 Fe1 AT 0.3642 1.8642 0.6358 IS 8.49054 A.U. 4.49300 ANG ATOM: 1 Fe1 AT 1.3642 0.8642 0.6358 IS 8.49054 A.U. 4.49300 ANG ATOM: 1 EQUIV. 3 Fe1 AT 0.63580 0.36420 0.86420 ATOM: 2 Si2 AT 0.3440 0.6560 1.1560 IS 4.29122 A.U. 2.27082 ANG ATOM: 2 Si2 AT 0.8440 0.8440 0.8440 IS 4.44408 A.U. 2.35170 ANG ATOM: 2 Si2 AT 0.6560 0.1560 1.3440 IS 4.44408 A.U. 2.35170 ANG ATOM: 2 Si2 AT 0.1560 0.3440 0.6560 IS 4.44408 A.U. 2.35170 ANG ATOM: 2 Si2 AT 1.1560 0.3440 0.6560 IS 4.76049 A.U. 2.51914 ANG ATOM: 2 Si2 AT 0.8440 -0.1560 0.8440 IS 4.76049 A.U. 2.51914 ANG ATOM: 2 Si2 AT 0.6560 0.1560 0.3440 IS 4.76049 A.U. 2.51914 ANG ATOM: 1 Fe1 AT 0.3642 0.8642 0.6358 IS 5.20584 A.U. 2.75481 ANG ATOM: 1 Fe1 AT 0.8642 0.6358 0.3642 IS 5.20584 A.U. 2.75481 ANG ATOM: 1 Fe1 AT 0.1358 0.1358 1.1358 IS 5.20584 A.U. 2.75481 ANG ATOM: 1 Fe1 AT 1.1358 0.1358 1.1358 IS 5.20584 A.U. 2.75481 ANG ATOM: 1 Fe1 AT 0.3642 -0.1358 0.6358 IS 5.20584 A.U. 2.75481 ANG ATOM: 1 Fe1 AT 0.8642 0.6358 1.3642 IS 5.20584 A.U. 2.75481 ANG ATOM: 2 Si2 AT 1.3440 0.6560 1.1560 IS 6.95935 A.U. 3.68273 ANG ATOM: 2 Si2 AT 0.3440 -0.3440 1.1560 IS 6.95935 A.U. 3.68273 ANG ATOM: 2 Si2 AT 0.3440 0.6560 0.1560 IS 6.95935 A.U. 3.68273 ANG ATOM: 1 Fe1 AT 0.8642 -0.3642 1.3642 IS 7.74798 A.U. 4.10005 ANG ATOM: 1 Fe1 AT 1.1358 0.1358 0.1358 IS 7.74798 A.U. 4.10005 ANG ATOM: 1 Fe1 AT 0.8642 -0.3642 0.3642 IS 7.74798 A.U. 4.10005 ANG ATOM: 1 Fe1 AT 0.1358 0.1358 0.1358 IS 7.74798 A.U. 4.10005 ANG ATOM: 1 Fe1 AT 1.3642 0.8642 0.6358 IS 7.74798 A.U. 4.10005 ANG ATOM: 1 Fe1 AT 1.3642 -0.1358 0.6358 IS 7.74798 A.U. 4.10005 ANG ATOM: 2 Si2 AT -0.1560 0.8440 0.8440 IS 7.86264 A.U. 4.16073 ANG ATOM: 2 Si2 AT 0.6560 1.1560 1.3440 IS 7.86264 A.U. 4.16073 ANG ATOM: 2 Si2 AT 0.1560 0.3440 1.6560 IS 7.86264 A.U. 4.16073 ANG ATOM: 2 Si2 AT 0.6560 1.1560 0.3440 IS 8.04571 A.U. 4.25761 ANG ATOM: 2 Si2 AT -0.1560 -0.1560 0.8440 IS 8.04571 A.U. 4.25761 ANG ATOM: 2 Si2 AT 1.1560 0.3440 1.6560 IS 8.04571 A.U. 4.25761 ANG ATOM: 1 Fe1 AT 0.1358 1.1358 1.1358 IS 8.14000 A.U. 4.30750 ANG ATOM: 1 Fe1 AT 1.1358 1.1358 1.1358 IS 8.14000 A.U. 4.30750 ANG ATOM: 1 Fe1 AT -0.1358 0.6358 0.3642 IS 8.14000 A.U. 4.30750 ANG ATOM: 1 Fe1 AT -0.1358 0.6358 1.3642 IS 8.14000 A.U. 4.30750 ANG ATOM: 1 Fe1 AT 0.3642 -0.1358 1.6358 IS 8.14000 A.U. 4.30750 ANG ATOM: 1 Fe1 AT 0.3642 0.8642 1.6358 IS 8.14000 A.U. 4.30750 ANG ATOM: 1 Fe1 AT -0.3642 0.3642 0.8642 IS 8.49054 A.U. 4.49300 ANG ATOM: 1 Fe1 AT 0.6358 -0.6358 0.8642 IS 8.49054 A.U. 4.49300 ANG ATOM: 1 Fe1 AT 0.6358 0.3642 -0.1358 IS 8.49054 A.U. 4.49300 ANG ATOM: 1 Fe1 AT 0.6358 0.3642 1.8642 IS 8.49054 A.U. 4.49300 ANG ATOM: 1 Fe1 AT 0.6358 1.3642 0.8642 IS 8.49054 A.U. 4.49300 ANG ATOM: 1 Fe1 AT 1.6358 0.3642 0.8642 IS 8.49054 A.U. 4.49300 ANG ATOM: 1 EQUIV. 4 Fe1 AT 0.86420 0.63580 0.36420 ATOM: 2 Si2 AT 1.1560 0.3440 0.6560 IS 4.29122 A.U. 2.27082 ANG ATOM: 2 Si2 AT 1.3440 0.6560 0.1560 IS 4.44408 A.U. 2.35170 ANG ATOM: 2 Si2 AT 0.8440 0.8440 0.8440 IS 4.44408 A.U. 2.35170 ANG ATOM: 2 Si2 AT 0.6560 0.1560 0.3440 IS 4.44408 A.U. 2.35170 ANG ATOM: 2 Si2 AT 0.6560 1.1560 0.3440 IS 4.76049 A.U. 2.51914 ANG ATOM: 2 Si2 AT 0.8440 0.8440 -0.1560 IS 4.76049 A.U. 2.51914 ANG ATOM: 2 Si2 AT 0.3440 0.6560 0.1560 IS 4.76049 A.U. 2.51914 ANG ATOM: 1 Fe1 AT 1.1358 1.1358 0.1358 IS 5.20584 A.U. 2.75481 ANG ATOM: 1 Fe1 AT 0.6358 0.3642 -0.1358 IS 5.20584 A.U. 2.75481 ANG ATOM: 1 Fe1 AT 0.3642 0.8642 0.6358 IS 5.20584 A.U. 2.75481 ANG ATOM: 1 Fe1 AT 0.6358 0.3642 0.8642 IS 5.20584 A.U. 2.75481 ANG ATOM: 1 Fe1 AT 1.1358 0.1358 0.1358 IS 5.20584 A.U. 2.75481 ANG ATOM: 1 Fe1 AT 1.3642 0.8642 0.6358 IS 5.20584 A.U. 2.75481 ANG ATOM: 2 Si2 AT 1.1560 1.3440 0.6560 IS 6.95935 A.U. 3.68273 ANG ATOM: 2 Si2 AT 0.1560 0.3440 0.6560 IS 6.95935 A.U. 3.68273 ANG ATOM: 2 Si2 AT 1.1560 0.3440 -0.3440 IS 6.95935 A.U. 3.68273 ANG ATOM: 1 Fe1 AT 0.3642 0.8642 -0.3642 IS 7.74798 A.U. 4.10005 ANG ATOM: 1 Fe1 AT 0.1358 1.1358 0.1358 IS 7.74798 A.U. 4.10005 ANG ATOM: 1 Fe1 AT 0.1358 0.1358 0.1358 IS 7.74798 A.U. 4.10005 ANG ATOM: 1 Fe1 AT 0.6358 1.3642 -0.1358 IS 7.74798 A.U. 4.10005 ANG ATOM: 1 Fe1 AT 1.3642 0.8642 -0.3642 IS 7.74798 A.U. 4.10005 ANG ATOM: 1 Fe1 AT 0.6358 1.3642 0.8642 IS 7.74798 A.U. 4.10005 ANG ATOM: 2 Si2 AT 1.3440 0.6560 1.1560 IS 7.86264 A.U. 4.16073 ANG ATOM: 2 Si2 AT 0.8440 -0.1560 0.8440 IS 7.86264 A.U. 4.16073 ANG ATOM: 2 Si2 AT 1.6560 0.1560 0.3440 IS 7.86264 A.U. 4.16073 ANG ATOM: 2 Si2 AT 0.3440 0.6560 1.1560 IS 8.04571 A.U. 4.25761 ANG ATOM: 2 Si2 AT 0.8440 -0.1560 -0.1560 IS 8.04571 A.U. 4.25761 ANG ATOM: 2 Si2 AT 1.6560 1.1560 0.3440 IS 8.04571 A.U. 4.25761 ANG ATOM: 1 Fe1 AT 1.1358 0.1358 1.1358 IS 8.14000 A.U. 4.30750 ANG ATOM: 1 Fe1 AT 0.3642 -0.1358 0.6358 IS 8.14000 A.U. 4.30750 ANG ATOM: 1 Fe1 AT 1.3642 -0.1358 0.6358 IS 8.14000 A.U. 4.30750 ANG ATOM: 1 Fe1 AT 1.1358 1.1358 1.1358 IS 8.14000 A.U. 4.30750 ANG ATOM: 1 Fe1 AT 1.6358 0.3642 -0.1358 IS 8.14000 A.U. 4.30750 ANG ATOM: 1 Fe1 AT 1.6358 0.3642 0.8642 IS 8.14000 A.U. 4.30750 ANG ATOM: 1 Fe1 AT -0.1358 0.6358 0.3642 IS 8.49054 A.U. 4.49300 ANG ATOM: 1 Fe1 AT 0.8642 -0.3642 0.3642 IS 8.49054 A.U. 4.49300 ANG ATOM: 1 Fe1 AT 0.8642 0.6358 -0.6358 IS 8.49054 A.U. 4.49300 ANG ATOM: 1 Fe1 AT 0.8642 0.6358 1.3642 IS 8.49054 A.U. 4.49300 ANG ATOM: 1 Fe1 AT 0.8642 1.6358 0.3642 IS 8.49054 A.U. 4.49300 ANG ATOM: 1 Fe1 AT 1.8642 0.6358 0.3642 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 EQUIV. 1 Si2 AT 0.84400 0.84400 0.84400 RMT( 2)=2.00000 AND RMT( 1)=2.26000 SUMS TO 4.26000 LT. NN-DIST= 4.29122 ATOM: 1 Fe1 AT 1.1358 1.1358 1.1358 IS 4.29122 A.U. 2.27082 ANG ATOM: 1 Fe1 AT 0.3642 0.8642 0.6358 IS 4.44408 A.U. 2.35170 ANG ATOM: 1 Fe1 AT 0.6358 0.3642 0.8642 IS 4.44408 A.U. 2.35170 ANG ATOM: 1 Fe1 AT 0.8642 0.6358 0.3642 IS 4.44408 A.U. 2.35170 ANG ATOM: 1 Fe1 AT 0.8642 0.6358 1.3642 IS 4.76049 A.U. 2.51914 ANG ATOM: 1 Fe1 AT 0.6358 1.3642 0.8642 IS 4.76049 A.U. 2.51914 ANG ATOM: 1 Fe1 AT 1.3642 0.8642 0.6358 IS 4.76049 A.U. 2.51914 ANG ATOM: 2 Si2 AT 0.6560 1.1560 0.3440 IS 5.25240 A.U. 2.77945 ANG ATOM: 2 Si2 AT 0.6560 1.1560 1.3440 IS 5.25240 A.U. 2.77945 ANG ATOM: 2 Si2 AT 1.1560 0.3440 0.6560 IS 5.25240 A.U. 2.77945 ANG ATOM: 2 Si2 AT 1.3440 0.6560 1.1560 IS 5.25240 A.U. 2.77945 ANG ATOM: 2 Si2 AT 1.1560 1.3440 0.6560 IS 5.25240 A.U. 2.77945 ANG ATOM: 2 Si2 AT 0.3440 0.6560 1.1560 IS 5.25240 A.U. 2.77945 ANG ATOM: 1 Fe1 AT 1.1358 1.1358 0.1358 IS 6.95935 A.U. 3.68273 ANG ATOM: 1 Fe1 AT 0.1358 1.1358 1.1358 IS 6.95935 A.U. 3.68273 ANG ATOM: 1 Fe1 AT 1.1358 0.1358 1.1358 IS 6.95935 A.U. 3.68273 ANG ATOM: 2 Si2 AT 0.6560 0.1560 1.3440 IS 7.39549 A.U. 3.91352 ANG ATOM: 2 Si2 AT 0.1560 1.3440 0.6560 IS 7.39549 A.U. 3.91352 ANG ATOM: 2 Si2 AT 1.3440 0.6560 0.1560 IS 7.39549 A.U. 3.91352 ANG ATOM: 2 Si2 AT 0.6560 0.1560 0.3440 IS 7.39549 A.U. 3.91352 ANG ATOM: 2 Si2 AT 0.3440 0.6560 0.1560 IS 7.39549 A.U. 3.91352 ANG ATOM: 2 Si2 AT 0.1560 0.3440 0.6560 IS 7.39549 A.U. 3.91352 ANG ATOM: 1 Fe1 AT 1.6358 0.3642 0.8642 IS 7.86264 A.U. 4.16073 ANG ATOM: 1 Fe1 AT 0.3642 0.8642 1.6358 IS 7.86264 A.U. 4.16073 ANG ATOM: 1 Fe1 AT 0.8642 1.6358 0.3642 IS 7.86264 A.U. 4.16073 ANG ATOM: 1 Fe1 AT 0.8642 1.6358 1.3642 IS 8.04571 A.U. 4.25761 ANG ATOM: 1 Fe1 AT 1.3642 0.8642 1.6358 IS 8.04571 A.U. 4.25761 ANG ATOM: 1 Fe1 AT 1.6358 1.3642 0.8642 IS 8.04571 A.U. 4.25761 ANG ATOM: 2 Si2 AT -0.1560 0.8440 0.8440 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 Si2 AT 0.8440 -0.1560 0.8440 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 Si2 AT 0.8440 0.8440 -0.1560 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 Si2 AT 0.8440 0.8440 1.8440 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 Si2 AT 0.8440 1.8440 0.8440 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 Si2 AT 1.8440 0.8440 0.8440 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 Si2 AT 1.6560 1.1560 0.3440 IS 8.51889 A.U. 4.50800 ANG ATOM: 2 Si2 AT 1.3440 1.6560 1.1560 IS 8.51889 A.U. 4.50800 ANG ATOM: 2 Si2 AT 1.1560 1.3440 1.6560 IS 8.51889 A.U. 4.50800 ANG ATOM: 2 Si2 AT 0.3440 1.6560 1.1560 IS 8.51889 A.U. 4.50800 ANG ATOM: 2 Si2 AT 1.1560 0.3440 1.6560 IS 8.51889 A.U. 4.50800 ANG ATOM: 2 Si2 AT 1.6560 1.1560 1.3440 IS 8.51889 A.U. 4.50800 ANG ATOM: 2 EQUIV. 2 Si2 AT 0.65600 0.15600 0.34400 ATOM: 1 Fe1 AT 0.3642 -0.1358 0.6358 IS 4.29122 A.U. 2.27082 ANG ATOM: 1 Fe1 AT 1.1358 0.1358 0.1358 IS 4.44408 A.U. 2.35170 ANG ATOM: 1 Fe1 AT 0.6358 0.3642 -0.1358 IS 4.44408 A.U. 2.35170 ANG ATOM: 1 Fe1 AT 0.8642 0.6358 0.3642 IS 4.44408 A.U. 2.35170 ANG ATOM: 1 Fe1 AT 0.8642 -0.3642 0.3642 IS 4.76049 A.U. 2.51914 ANG ATOM: 1 Fe1 AT 0.1358 0.1358 0.1358 IS 4.76049 A.U. 2.51914 ANG ATOM: 1 Fe1 AT 0.6358 0.3642 0.8642 IS 4.76049 A.U. 2.51914 ANG ATOM: 2 Si2 AT 0.8440 -0.1560 0.8440 IS 5.25240 A.U. 2.77945 ANG ATOM: 2 Si2 AT 0.8440 -0.1560 -0.1560 IS 5.25240 A.U. 2.77945 ANG ATOM: 2 Si2 AT 0.3440 -0.3440 0.1560 IS 5.25240 A.U. 2.77945 ANG ATOM: 2 Si2 AT 0.3440 0.6560 0.1560 IS 5.25240 A.U. 2.77945 ANG ATOM: 2 Si2 AT 0.1560 0.3440 0.6560 IS 5.25240 A.U. 2.77945 ANG ATOM: 2 Si2 AT 1.1560 0.3440 0.6560 IS 5.25240 A.U. 2.77945 ANG ATOM: 1 Fe1 AT 0.3642 -0.1358 -0.3642 IS 6.95935 A.U. 3.68273 ANG ATOM: 1 Fe1 AT 0.3642 0.8642 0.6358 IS 6.95935 A.U. 3.68273 ANG ATOM: 1 Fe1 AT 1.3642 -0.1358 0.6358 IS 6.95935 A.U. 3.68273 ANG ATOM: 2 Si2 AT 1.3440 -0.3440 0.1560 IS 7.39549 A.U. 3.91352 ANG ATOM: 2 Si2 AT 1.1560 0.3440 -0.3440 IS 7.39549 A.U. 3.91352 ANG ATOM: 2 Si2 AT 1.3440 0.6560 0.1560 IS 7.39549 A.U. 3.91352 ANG ATOM: 2 Si2 AT 0.8440 0.8440 -0.1560 IS 7.39549 A.U. 3.91352 ANG ATOM: 2 Si2 AT 0.1560 0.3440 -0.3440 IS 7.39549 A.U. 3.91352 ANG ATOM: 2 Si2 AT 0.8440 0.8440 0.8440 IS 7.39549 A.U. 3.91352 ANG ATOM: 1 Fe1 AT 1.1358 0.1358 1.1358 IS 7.86264 A.U. 4.16073 ANG ATOM: 1 Fe1 AT -0.1358 0.6358 0.3642 IS 7.86264 A.U. 4.16073 ANG ATOM: 1 Fe1 AT 0.6358 -0.6358 -0.1358 IS 7.86264 A.U. 4.16073 ANG ATOM: 1 Fe1 AT 0.6358 -0.6358 0.8642 IS 8.04571 A.U. 4.25761 ANG ATOM: 1 Fe1 AT 0.1358 0.1358 1.1358 IS 8.04571 A.U. 4.25761 ANG ATOM: 1 Fe1 AT -0.1358 -0.3642 0.3642 IS 8.04571 A.U. 4.25761 ANG ATOM: 2 Si2 AT -0.3440 0.1560 0.3440 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 Si2 AT 0.6560 -0.8440 0.3440 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 Si2 AT 0.6560 0.1560 -0.6560 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 Si2 AT 0.6560 0.1560 1.3440 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 Si2 AT 0.6560 1.1560 0.3440 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 Si2 AT 1.6560 0.1560 0.3440 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 Si2 AT -0.1560 -0.1560 0.8440 IS 8.51889 A.U. 4.50800 ANG ATOM: 2 Si2 AT 0.1560 -0.6560 0.6560 IS 8.51889 A.U. 4.50800 ANG ATOM: 2 Si2 AT 0.3440 -0.3440 1.1560 IS 8.51889 A.U. 4.50800 ANG ATOM: 2 Si2 AT 0.3440 0.6560 1.1560 IS 8.51889 A.U. 4.50800 ANG ATOM: 2 Si2 AT 1.1560 -0.6560 0.6560 IS 8.51889 A.U. 4.50800 ANG ATOM: 2 Si2 AT -0.1560 -0.1560 -0.1560 IS 8.51889 A.U. 4.50800 ANG ATOM: 2 EQUIV. 3 Si2 AT 0.34400 0.65600 0.15600 ATOM: 1 Fe1 AT 0.6358 0.3642 -0.1358 IS 4.29122 A.U. 2.27082 ANG ATOM: 1 Fe1 AT 0.1358 1.1358 0.1358 IS 4.44408 A.U. 2.35170 ANG ATOM: 1 Fe1 AT -0.1358 0.6358 0.3642 IS 4.44408 A.U. 2.35170 ANG ATOM: 1 Fe1 AT 0.3642 0.8642 0.6358 IS 4.44408 A.U. 2.35170 ANG ATOM: 1 Fe1 AT 0.3642 0.8642 -0.3642 IS 4.76049 A.U. 2.51914 ANG ATOM: 1 Fe1 AT 0.1358 0.1358 0.1358 IS 4.76049 A.U. 2.51914 ANG ATOM: 1 Fe1 AT 0.8642 0.6358 0.3642 IS 4.76049 A.U. 2.51914 ANG ATOM: 2 Si2 AT 0.6560 1.1560 0.3440 IS 5.25240 A.U. 2.77945 ANG ATOM: 2 Si2 AT -0.1560 0.8440 -0.1560 IS 5.25240 A.U. 2.77945 ANG ATOM: 2 Si2 AT 0.8440 0.8440 -0.1560 IS 5.25240 A.U. 2.77945 ANG ATOM: 2 Si2 AT 0.1560 0.3440 -0.3440 IS 5.25240 A.U. 2.77945 ANG ATOM: 2 Si2 AT 0.6560 0.1560 0.3440 IS 5.25240 A.U. 2.77945 ANG ATOM: 2 Si2 AT 0.1560 0.3440 0.6560 IS 5.25240 A.U. 2.77945 ANG ATOM: 1 Fe1 AT 0.6358 0.3642 0.8642 IS 6.95935 A.U. 3.68273 ANG ATOM: 1 Fe1 AT -0.3642 0.3642 -0.1358 IS 6.95935 A.U. 3.68273 ANG ATOM: 1 Fe1 AT 0.6358 1.3642 -0.1358 IS 6.95935 A.U. 3.68273 ANG ATOM: 2 Si2 AT -0.1560 0.8440 0.8440 IS 7.39549 A.U. 3.91352 ANG ATOM: 2 Si2 AT 0.1560 1.3440 -0.3440 IS 7.39549 A.U. 3.91352 ANG ATOM: 2 Si2 AT -0.3440 1.1560 0.3440 IS 7.39549 A.U. 3.91352 ANG ATOM: 2 Si2 AT 0.1560 1.3440 0.6560 IS 7.39549 A.U. 3.91352 ANG ATOM: 2 Si2 AT -0.3440 0.1560 0.3440 IS 7.39549 A.U. 3.91352 ANG ATOM: 2 Si2 AT 0.8440 0.8440 0.8440 IS 7.39549 A.U. 3.91352 ANG ATOM: 1 Fe1 AT 1.1358 1.1358 0.1358 IS 7.86264 A.U. 4.16073 ANG ATOM: 1 Fe1 AT -0.1358 0.6358 -0.6358 IS 7.86264 A.U. 4.16073 ANG ATOM: 1 Fe1 AT 0.3642 -0.1358 0.6358 IS 7.86264 A.U. 4.16073 ANG ATOM: 1 Fe1 AT 0.8642 0.6358 -0.6358 IS 8.04571 A.U. 4.25761 ANG ATOM: 1 Fe1 AT 0.3642 -0.1358 -0.3642 IS 8.04571 A.U. 4.25761 ANG ATOM: 1 Fe1 AT 1.1358 0.1358 0.1358 IS 8.04571 A.U. 4.25761 ANG ATOM: 2 Si2 AT -0.6560 0.6560 0.1560 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 Si2 AT 0.3440 -0.3440 0.1560 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 Si2 AT 0.3440 0.6560 -0.8440 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 Si2 AT 0.3440 0.6560 1.1560 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 Si2 AT 0.3440 1.6560 0.1560 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 Si2 AT 1.3440 0.6560 0.1560 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 Si2 AT 0.8440 -0.1560 -0.1560 IS 8.51889 A.U. 4.50800 ANG ATOM: 2 Si2 AT 0.6560 0.1560 -0.6560 IS 8.51889 A.U. 4.50800 ANG ATOM: 2 Si2 AT 0.6560 1.1560 -0.6560 IS 8.51889 A.U. 4.50800 ANG ATOM: 2 Si2 AT 1.1560 0.3440 -0.3440 IS 8.51889 A.U. 4.50800 ANG ATOM: 2 Si2 AT 1.1560 0.3440 0.6560 IS 8.51889 A.U. 4.50800 ANG ATOM: 2 Si2 AT -0.1560 -0.1560 -0.1560 IS 8.51889 A.U. 4.50800 ANG ATOM: 2 EQUIV. 4 Si2 AT 0.15600 0.34400 0.65600 ATOM: 1 Fe1 AT -0.1358 0.6358 0.3642 IS 4.29122 A.U. 2.27082 ANG ATOM: 1 Fe1 AT 0.1358 0.1358 1.1358 IS 4.44408 A.U. 2.35170 ANG ATOM: 1 Fe1 AT 0.6358 0.3642 0.8642 IS 4.44408 A.U. 2.35170 ANG ATOM: 1 Fe1 AT 0.3642 -0.1358 0.6358 IS 4.44408 A.U. 2.35170 ANG ATOM: 1 Fe1 AT -0.3642 0.3642 0.8642 IS 4.76049 A.U. 2.51914 ANG ATOM: 1 Fe1 AT 0.1358 0.1358 0.1358 IS 4.76049 A.U. 2.51914 ANG ATOM: 1 Fe1 AT 0.3642 0.8642 0.6358 IS 4.76049 A.U. 2.51914 ANG ATOM: 2 Si2 AT -0.1560 0.8440 0.8440 IS 5.25240 A.U. 2.77945 ANG ATOM: 2 Si2 AT 0.3440 0.6560 1.1560 IS 5.25240 A.U. 2.77945 ANG ATOM: 2 Si2 AT -0.1560 -0.1560 0.8440 IS 5.25240 A.U. 2.77945 ANG ATOM: 2 Si2 AT -0.3440 0.1560 0.3440 IS 5.25240 A.U. 2.77945 ANG ATOM: 2 Si2 AT 0.6560 0.1560 0.3440 IS 5.25240 A.U. 2.77945 ANG ATOM: 2 Si2 AT 0.3440 0.6560 0.1560 IS 5.25240 A.U. 2.77945 ANG ATOM: 1 Fe1 AT -0.1358 0.6358 1.3642 IS 6.95935 A.U. 3.68273 ANG ATOM: 1 Fe1 AT 0.8642 0.6358 0.3642 IS 6.95935 A.U. 3.68273 ANG ATOM: 1 Fe1 AT -0.1358 -0.3642 0.3642 IS 6.95935 A.U. 3.68273 ANG ATOM: 2 Si2 AT -0.3440 0.1560 1.3440 IS 7.39549 A.U. 3.91352 ANG ATOM: 2 Si2 AT 0.6560 0.1560 1.3440 IS 7.39549 A.U. 3.91352 ANG ATOM: 2 Si2 AT 0.8440 -0.1560 0.8440 IS 7.39549 A.U. 3.91352 ANG ATOM: 2 Si2 AT 0.3440 -0.3440 1.1560 IS 7.39549 A.U. 3.91352 ANG ATOM: 2 Si2 AT 0.3440 -0.3440 0.1560 IS 7.39549 A.U. 3.91352 ANG ATOM: 2 Si2 AT 0.8440 0.8440 0.8440 IS 7.39549 A.U. 3.91352 ANG ATOM: 1 Fe1 AT -0.6358 -0.1358 0.6358 IS 7.86264 A.U. 4.16073 ANG ATOM: 1 Fe1 AT 0.1358 1.1358 1.1358 IS 7.86264 A.U. 4.16073 ANG ATOM: 1 Fe1 AT 0.6358 0.3642 -0.1358 IS 7.86264 A.U. 4.16073 ANG ATOM: 1 Fe1 AT -0.6358 0.8642 0.6358 IS 8.04571 A.U. 4.25761 ANG ATOM: 1 Fe1 AT 0.1358 1.1358 0.1358 IS 8.04571 A.U. 4.25761 ANG ATOM: 1 Fe1 AT -0.3642 0.3642 -0.1358 IS 8.04571 A.U. 4.25761 ANG ATOM: 2 Si2 AT -0.8440 0.3440 0.6560 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 Si2 AT 0.1560 -0.6560 0.6560 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 Si2 AT 0.1560 0.3440 -0.3440 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 Si2 AT 0.1560 0.3440 1.6560 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 Si2 AT 0.1560 1.3440 0.6560 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 Si2 AT 1.1560 0.3440 0.6560 IS 8.49054 A.U. 4.49300 ANG ATOM: 2 Si2 AT -0.1560 0.8440 -0.1560 IS 8.51889 A.U. 4.50800 ANG ATOM: 2 Si2 AT -0.6560 0.6560 0.1560 IS 8.51889 A.U. 4.50800 ANG ATOM: 2 Si2 AT -0.6560 0.6560 1.1560 IS 8.51889 A.U. 4.50800 ANG ATOM: 2 Si2 AT -0.3440 1.1560 0.3440 IS 8.51889 A.U. 4.50800 ANG ATOM: 2 Si2 AT 0.6560 1.1560 0.3440 IS 8.51889 A.U. 4.50800 ANG ATOM: 2 Si2 AT -0.1560 -0.1560 -0.1560 IS 8.51889 A.U. 4.50800 ANG SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 4.291 11001.0| 4.444 31001.0| 4.760 31001.0| 5.206 61000.0| 2 | 4.291 11001.0| 4.444 31001.0| 4.760 31001.0| 5.206 61000.0| 3 | 4.291 11001.0| 4.444 31001.0| 4.760 31001.0| 5.206 61000.0| 4 | 4.291 11001.0| 4.444 31001.0| 4.760 31001.0| 5.206 61000.0| 5 | 4.291 11000.0| 4.444 31000.0| 4.760 31000.0| 5.252 61001.0| 6 | 4.291 11000.0| 4.444 31000.0| 4.760 31000.0| 5.252 61001.0| 7 | 4.291 11000.0| 4.444 31000.0| 4.760 31000.0| 5.252 61001.0| 8 | 4.291 11000.0| 4.444 31000.0| 4.760 31000.0| 5.252 61001.0| LISTING of INDEX of all EQUIVALENT ATOMS: ATOM: 1 and ATOM: 1 are equivalent ATOM: 1 and ATOM: 2 are equivalent ATOM: 1 and ATOM: 3 are equivalent ATOM: 1 and ATOM: 4 are equivalent ATOM: 5 and ATOM: 5 are equivalent ATOM: 5 and ATOM: 6 are equivalent ATOM: 5 and ATOM: 7 are equivalent ATOM: 5 and ATOM: 8 are equivalent ATOM KIND: 1 OLD and NEW MULTIPLICITY: 4 4 ATOM KIND: 2 OLD and NEW MULTIPLICITY: 4 4