FeSe P 2 RELA 7.128806 7.128806 10.434505 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= 2.3800 Z: 26.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 2 0.25000000 0.25000000 0.26730000 2 2 0.75000000 0.75000000 0.73270000 Se NPT= 781 R0=0.00010000 RMT= 2.1100 Z: 34.0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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)=2.38000 AND RMT( 2)=2.11000 SUMS TO 4.49000 LT. NN-DIST= 4.52596 ATOM: 2 Se AT -0.2500 0.7500 -0.2673 IS 4.52596 A.U. 2.39503 ANG ATOM: 2 Se AT 0.7500 0.7500 -0.2673 IS 4.52596 A.U. 2.39503 ANG ATOM: 2 Se AT 0.2500 0.2500 0.2673 IS 4.52596 A.U. 2.39503 ANG ATOM: 2 Se AT 0.2500 1.2500 0.2673 IS 4.52596 A.U. 2.39503 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.0000 IS 5.04083 A.U. 2.66749 ANG ATOM: 1 Fe AT -0.2500 1.2500 0.0000 IS 5.04083 A.U. 2.66749 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.0000 IS 5.04083 A.U. 2.66749 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.0000 IS 5.04083 A.U. 2.66749 ANG ATOM: 1 Fe AT -0.7500 0.7500 0.0000 IS 7.12881 A.U. 3.77240 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.0000 IS 7.12881 A.U. 3.77240 ANG ATOM: 1 Fe AT 0.2500 1.7500 0.0000 IS 7.12881 A.U. 3.77240 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.0000 IS 7.12881 A.U. 3.77240 ANG ATOM: 2 Se AT -0.2500 0.7500 0.7327 IS 8.43543 A.U. 4.46384 ANG ATOM: 2 Se AT 0.2500 1.2500 -0.7327 IS 8.43543 A.U. 4.46384 ANG ATOM: 2 Se AT 0.2500 0.2500 -0.7327 IS 8.43543 A.U. 4.46384 ANG ATOM: 2 Se AT 0.7500 0.7500 0.7327 IS 8.43543 A.U. 4.46384 ANG ATOM: 2 Se AT -0.7500 0.2500 0.2673 IS 8.44418 A.U. 4.46847 ANG ATOM: 2 Se AT -0.2500 1.7500 -0.2673 IS 8.44418 A.U. 4.46847 ANG ATOM: 2 Se AT -0.7500 1.2500 0.2673 IS 8.44418 A.U. 4.46847 ANG ATOM: 2 Se AT 0.7500 -0.2500 -0.2673 IS 8.44418 A.U. 4.46847 ANG ATOM: 2 Se AT 0.7500 1.7500 -0.2673 IS 8.44418 A.U. 4.46847 ANG ATOM: 2 Se AT 1.2500 0.2500 0.2673 IS 8.44418 A.U. 4.46847 ANG ATOM: 2 Se AT -0.2500 -0.2500 -0.2673 IS 8.44418 A.U. 4.46847 ANG ATOM: 2 Se AT 1.2500 1.2500 0.2673 IS 8.44418 A.U. 4.46847 ANG ATOM: 1 EQUIV. 2 Fe AT 0.75000 0.25000 0.00000 ATOM: 2 Se AT 0.7500 -0.2500 -0.2673 IS 4.52596 A.U. 2.39503 ANG ATOM: 2 Se AT 0.7500 0.7500 -0.2673 IS 4.52596 A.U. 2.39503 ANG ATOM: 2 Se AT 0.2500 0.2500 0.2673 IS 4.52596 A.U. 2.39503 ANG ATOM: 2 Se AT 1.2500 0.2500 0.2673 IS 4.52596 A.U. 2.39503 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.0000 IS 5.04083 A.U. 2.66749 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.0000 IS 5.04083 A.U. 2.66749 ANG ATOM: 1 Fe AT 1.2500 -0.2500 0.0000 IS 5.04083 A.U. 2.66749 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.0000 IS 5.04083 A.U. 2.66749 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.0000 IS 7.12881 A.U. 3.77240 ANG ATOM: 1 Fe AT 0.7500 -0.7500 0.0000 IS 7.12881 A.U. 3.77240 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.0000 IS 7.12881 A.U. 3.77240 ANG ATOM: 1 Fe AT 1.7500 0.2500 0.0000 IS 7.12881 A.U. 3.77240 ANG ATOM: 2 Se AT 0.7500 -0.2500 0.7327 IS 8.43543 A.U. 4.46384 ANG ATOM: 2 Se AT 1.2500 0.2500 -0.7327 IS 8.43543 A.U. 4.46384 ANG ATOM: 2 Se AT 0.2500 0.2500 -0.7327 IS 8.43543 A.U. 4.46384 ANG ATOM: 2 Se AT 0.7500 0.7500 0.7327 IS 8.43543 A.U. 4.46384 ANG ATOM: 2 Se AT -0.2500 0.7500 -0.2673 IS 8.44418 A.U. 4.46847 ANG ATOM: 2 Se AT 0.2500 -0.7500 0.2673 IS 8.44418 A.U. 4.46847 ANG ATOM: 2 Se AT 0.2500 1.2500 0.2673 IS 8.44418 A.U. 4.46847 ANG ATOM: 2 Se AT 1.7500 -0.2500 -0.2673 IS 8.44418 A.U. 4.46847 ANG ATOM: 2 Se AT 1.2500 -0.7500 0.2673 IS 8.44418 A.U. 4.46847 ANG ATOM: 2 Se AT 1.7500 0.7500 -0.2673 IS 8.44418 A.U. 4.46847 ANG ATOM: 2 Se AT -0.2500 -0.2500 -0.2673 IS 8.44418 A.U. 4.46847 ANG ATOM: 2 Se AT 1.2500 1.2500 0.2673 IS 8.44418 A.U. 4.46847 ANG ATOM: 2 EQUIV. 1 Se AT 0.25000 0.25000 0.26730 RMT( 2)=2.11000 AND RMT( 1)=2.38000 SUMS TO 4.49000 LT. NN-DIST= 4.52596 ATOM: 1 Fe AT -0.2500 0.2500 0.0000 IS 4.52596 A.U. 2.39503 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.0000 IS 4.52596 A.U. 2.39503 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.0000 IS 4.52596 A.U. 2.39503 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.0000 IS 4.52596 A.U. 2.39503 ANG ATOM: 2 Se AT -0.2500 -0.2500 0.7327 IS 6.99949 A.U. 3.70397 ANG ATOM: 2 Se AT -0.2500 0.7500 0.7327 IS 6.99949 A.U. 3.70397 ANG ATOM: 2 Se AT 0.7500 -0.2500 0.7327 IS 6.99949 A.U. 3.70397 ANG ATOM: 2 Se AT 0.7500 0.7500 0.7327 IS 6.99949 A.U. 3.70397 ANG ATOM: 2 Se AT -0.7500 0.2500 0.2673 IS 7.12881 A.U. 3.77240 ANG ATOM: 2 Se AT 0.2500 -0.7500 0.2673 IS 7.12881 A.U. 3.77240 ANG ATOM: 2 Se AT 0.2500 1.2500 0.2673 IS 7.12881 A.U. 3.77240 ANG ATOM: 2 Se AT 1.2500 0.2500 0.2673 IS 7.12881 A.U. 3.77240 ANG ATOM: 2 Se AT -0.2500 0.7500 -0.2673 IS 7.51846 A.U. 3.97860 ANG ATOM: 2 Se AT 0.7500 -0.2500 -0.2673 IS 7.51846 A.U. 3.97860 ANG ATOM: 2 Se AT 0.7500 0.7500 -0.2673 IS 7.51846 A.U. 3.97860 ANG ATOM: 2 Se AT -0.2500 -0.2500 -0.2673 IS 7.51846 A.U. 3.97860 ANG ATOM: 1 Fe AT -0.2500 0.2500 1.0000 IS 8.43543 A.U. 4.46384 ANG ATOM: 1 Fe AT 0.2500 -0.2500 1.0000 IS 8.43543 A.U. 4.46384 ANG ATOM: 1 Fe AT 0.2500 0.7500 1.0000 IS 8.43543 A.U. 4.46384 ANG ATOM: 1 Fe AT 0.7500 0.2500 1.0000 IS 8.43543 A.U. 4.46384 ANG ATOM: 1 Fe AT -0.7500 0.7500 0.0000 IS 8.44418 A.U. 4.46847 ANG ATOM: 1 Fe AT -0.2500 1.2500 0.0000 IS 8.44418 A.U. 4.46847 ANG ATOM: 1 Fe AT 0.7500 -0.7500 0.0000 IS 8.44418 A.U. 4.46847 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.0000 IS 8.44418 A.U. 4.46847 ANG ATOM: 1 Fe AT 1.2500 -0.2500 0.0000 IS 8.44418 A.U. 4.46847 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.0000 IS 8.44418 A.U. 4.46847 ANG ATOM: 1 Fe AT -0.7500 -0.2500 0.0000 IS 8.44418 A.U. 4.46847 ANG ATOM: 1 Fe AT -0.2500 -0.7500 0.0000 IS 8.44418 A.U. 4.46847 ANG ATOM: 2 EQUIV. 2 Se AT 0.75000 0.75000 0.73270 ATOM: 1 Fe AT 0.2500 0.7500 1.0000 IS 4.52596 A.U. 2.39503 ANG ATOM: 1 Fe AT 0.7500 0.2500 1.0000 IS 4.52596 A.U. 2.39503 ANG ATOM: 1 Fe AT 0.7500 1.2500 1.0000 IS 4.52596 A.U. 2.39503 ANG ATOM: 1 Fe AT 1.2500 0.7500 1.0000 IS 4.52596 A.U. 2.39503 ANG ATOM: 2 Se AT 0.2500 1.2500 0.2673 IS 6.99949 A.U. 3.70397 ANG ATOM: 2 Se AT 1.2500 0.2500 0.2673 IS 6.99949 A.U. 3.70397 ANG ATOM: 2 Se AT 1.2500 1.2500 0.2673 IS 6.99949 A.U. 3.70397 ANG ATOM: 2 Se AT 0.2500 0.2500 0.2673 IS 6.99949 A.U. 3.70397 ANG ATOM: 2 Se AT -0.2500 0.7500 0.7327 IS 7.12881 A.U. 3.77240 ANG ATOM: 2 Se AT 0.7500 -0.2500 0.7327 IS 7.12881 A.U. 3.77240 ANG ATOM: 2 Se AT 0.7500 1.7500 0.7327 IS 7.12881 A.U. 3.77240 ANG ATOM: 2 Se AT 1.7500 0.7500 0.7327 IS 7.12881 A.U. 3.77240 ANG ATOM: 2 Se AT 0.2500 0.2500 1.2673 IS 7.51846 A.U. 3.97860 ANG ATOM: 2 Se AT 0.2500 1.2500 1.2673 IS 7.51846 A.U. 3.97860 ANG ATOM: 2 Se AT 1.2500 0.2500 1.2673 IS 7.51846 A.U. 3.97860 ANG ATOM: 2 Se AT 1.2500 1.2500 1.2673 IS 7.51846 A.U. 3.97860 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.0000 IS 8.43543 A.U. 4.46384 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.0000 IS 8.43543 A.U. 4.46384 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.0000 IS 8.43543 A.U. 4.46384 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.0000 IS 8.43543 A.U. 4.46384 ANG ATOM: 1 Fe AT -0.2500 0.2500 1.0000 IS 8.44418 A.U. 4.46847 ANG ATOM: 1 Fe AT -0.2500 1.2500 1.0000 IS 8.44418 A.U. 4.46847 ANG ATOM: 1 Fe AT 0.2500 -0.2500 1.0000 IS 8.44418 A.U. 4.46847 ANG ATOM: 1 Fe AT 0.2500 1.7500 1.0000 IS 8.44418 A.U. 4.46847 ANG ATOM: 1 Fe AT 1.2500 -0.2500 1.0000 IS 8.44418 A.U. 4.46847 ANG ATOM: 1 Fe AT 1.7500 0.2500 1.0000 IS 8.44418 A.U. 4.46847 ANG ATOM: 1 Fe AT 1.2500 1.7500 1.0000 IS 8.44418 A.U. 4.46847 ANG ATOM: 1 Fe AT 1.7500 1.2500 1.0000 IS 8.44418 A.U. 4.46847 ANG SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 4.526 4 34.0| 5.041 4 26.0| 7.129 4 26.0| 8.435 4 34.0| 2 | 4.526 4 34.0| 5.041 4 26.0| 7.129 4 26.0| 8.435 4 34.0| 3 | 4.526 4 26.0| 6.999 4 34.0| 7.129 4 34.0| 7.518 4 34.0| 4 | 4.526 4 26.0| 6.999 4 34.0| 7.129 4 34.0| 7.518 4 34.0| 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