RuSi B20 Bravais Matrix: 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 ATOMIC POSITIONS: 1 1.13920611 1.13920611 1.13920611 2 3.31081739 7.76084089 5.58922961 3 5.58922961 3.31081739 7.76084089 4 7.76084089 5.58922961 3.31081739 5 7.44043956 7.44043956 7.44043956 6 5.90963094 1.45960744 2.99041606 7 2.99041606 5.90963094 1.45960744 8 1.45960744 2.99041606 5.90963094 PGLSYM: THE CRYSTAL SYSTEM IS CUBIC PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) = 48 PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) = 12 PGBSYM: NON-SYMMORPHIC SPACE GROUP OR NON-STANDARD ORIGIN OF COORDINATES PGBSYM: SPACE GROUP DOES NOT CONTAIN INVERSION Symmetry operation 1 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 Symmetry operation 2 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 Symmetry operation 3 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 Symmetry operation 4 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 1.00000 0.00000 0.00000 -4.45002 4.45002 0.00000 0.0000 0.0000 1.0000 0.5000 -1.0000 0.0000 0.0000 0.5000 0.0000 -1.0000 0.0000 0.0000 Symmetry operation 5 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 -4.45002 0.00000 4.45002 0.0000 0.0000 -1.0000 0.5000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.5000 Symmetry operation 6 0.00000 0.00000 -1.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 4.45002 4.45002 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.5000 -1.0000 0.0000 0.0000 0.5000 Symmetry operation 7 0.00000 0.00000 -1.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 -4.45002 4.45002 0.00000 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 0.5000 -1.0000 0.0000 0.0000 0.0000 Symmetry operation 8 0.00000 0.00000 1.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 -4.45002 0.00000 4.45002 0.0000 -1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 0.0000 1.0000 0.0000 0.0000 0.5000 Symmetry operation 9 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 1.00000 -4.45002 0.00000 4.45002 -1.0000 0.0000 0.0000 0.5000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.5000 Symmetry operation 10 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 -1.00000 0.00000 0.00000 0.00000 4.45002 4.45002 0.0000 0.0000 -1.0000 0.0000 1.0000 0.0000 0.0000 0.5000 0.0000 -1.0000 0.0000 0.5000 Symmetry operation 11 -1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 4.45002 4.45002 -1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 0.5000 Symmetry operation 12 1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 -4.45002 4.45002 0.00000 1.0000 0.0000 0.0000 0.5000 0.0000 -1.0000 0.0000 0.5000 0.0000 0.0000 -1.0000 0.0000 DETERMINATION OF POINTGROUP FOR ALL POSITIONS RuSi B20 1 1.1392061 1.1392061 1.1392061 2 10.0392531 1.1392061 1.1392061 3 1.1392061 10.0392531 1.1392061 4 1.1392061 1.1392061 10.0392531 5 3.3108174 7.7608409 5.5892296 6 12.2108644 7.7608409 5.5892296 7 3.3108174 16.6608879 5.5892296 8 3.3108174 7.7608409 14.4892766 9 5.5892296 3.3108174 7.7608409 10 14.4892766 3.3108174 7.7608409 11 5.5892296 12.2108644 7.7608409 12 5.5892296 3.3108174 16.6608879 13 7.7608409 5.5892296 3.3108174 14 16.6608879 5.5892296 3.3108174 15 7.7608409 14.4892766 3.3108174 16 7.7608409 5.5892296 12.2108644 Ru : 16 Atoms, Index 1 to 16 17 7.4404396 7.4404396 7.4404396 18 16.3404866 7.4404396 7.4404396 19 7.4404396 16.3404866 7.4404396 20 7.4404396 7.4404396 16.3404866 21 5.9096309 1.4596074 2.9904161 22 14.8096779 1.4596074 2.9904161 23 5.9096309 10.3596544 2.9904161 24 5.9096309 1.4596074 11.8904631 25 2.9904161 5.9096309 1.4596074 26 11.8904631 5.9096309 1.4596074 27 2.9904161 14.8096779 1.4596074 28 2.9904161 5.9096309 10.3596544 29 1.4596074 2.9904161 5.9096309 30 10.3596544 2.9904161 5.9096309 31 1.4596074 11.8904631 5.9096309 32 1.4596074 2.9904161 14.8096779 Si : 16 Atoms, Index 17 to 32 number of atoms: 32 ATOM: -1 Ru operation # 1 1 Ru operation # 24 3 || 111 Ru operation # 38 3 || 111 pointgroup is 3 (neg. iatnr!!) axes should be: 3 || z z-rotation vector: 1.0000 1.0000 1.0000 y-rotation vector: 0.0000 0.0000 0.0000 0 WARNING: LOCAL ROTATION MATRIX CHANGED LOCAL ROT MATRIX: NEW OLD 0.7071068 0.4082483 0.5773503 1.0000000 0.0000000 0.0000000 -0.7071068 0.4082483 0.5773503 0.0000000 1.0000000 0.0000000 0.0000000-0.8164966 0.5773503 0.0000000 0.0000000 1.0000000 lm: 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 ============================================== ATOM: 2 Si operation # 1 1 Si operation # 24 3 || 111 Si operation # 38 3 || 111 pointgroup is 3 (neg. iatnr!!) axes should be: 3 || z z-rotation vector: 1.0000 1.0000 1.0000 y-rotation vector: 0.7071 -0.7071 0.0000 0 WARNING: LOCAL ROTATION MATRIX CHANGED LOCAL ROT MATRIX: NEW OLD 0.7071068 0.4082483 0.5773503 0.0000000 0.0000000 0.0000000 -0.7071068 0.4082483 0.5773503 0.0000000 0.0000000 0.0000000 0.0000000-0.8164966 0.5773503 0.0000000 0.0000000 0.0000000 ****** IATNR IN STRUCT_ST CHANGED TO A NEGATIVE NUMBER ****** lm: 0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6 ==============================================