LaFePO P 4 RELA 7.490084 7.490084 16.085771 90.000000 90.000000 90.000000 -1 0.75000000 0.25000000 0.50000000 2 -1 0.25000000 0.75000000 0.50000000 Fe NPT= 781 R0=0.00010000 RMT= 2.2800 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 0.63390000 2 -2 0.75000000 0.75000000 0.36610000 P NPT= 781 R0=0.00010000 RMT= 2.0200 Z: 15.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 -3 0.75000000 0.25000000 0.00000000 2 -3 0.25000000 0.75000000 0.00000000 O NPT= 781 R0=0.00010000 RMT= 2.0800 Z: 8.0 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 -4 0.25000000 0.25000000 0.14870000 2 -4 0.75000000 0.75000000 0.85130000 La NPT= 781 R0=0.00010000 RMT= 2.3400 Z: 57.0 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 0.75000 0.25000 0.50000 RMT( 1)=2.28000 AND RMT( 2)=2.02000 SUMS TO 4.30000 LT. NN-DIST= 4.32025 ATOM: 2 P AT 0.2500 0.2500 0.6339 IS 4.32025 A.U. 2.28618 ANG ATOM: 2 P AT 0.7500 0.7500 0.3661 IS 4.32025 A.U. 2.28618 ANG ATOM: 2 P AT 0.7500 -0.2500 0.3661 IS 4.32025 A.U. 2.28618 ANG ATOM: 2 P AT 1.2500 0.2500 0.6339 IS 4.32025 A.U. 2.28618 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 5.29629 A.U. 2.80267 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 5.29629 A.U. 2.80267 ANG ATOM: 1 Fe AT 1.2500 -0.2500 0.5000 IS 5.29629 A.U. 2.80267 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 5.29629 A.U. 2.80267 ANG ATOM: 4 La AT 0.7500 -0.2500 0.8513 IS 6.77926 A.U. 3.58743 ANG ATOM: 4 La AT 0.7500 0.7500 0.8513 IS 6.77926 A.U. 3.58743 ANG ATOM: 4 La AT 1.2500 0.2500 0.1487 IS 6.77926 A.U. 3.58743 ANG ATOM: 4 La AT 0.2500 0.2500 0.1487 IS 6.77926 A.U. 3.58743 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 7.49008 A.U. 3.96358 ANG ATOM: 1 Fe AT 0.7500 -0.7500 0.5000 IS 7.49008 A.U. 3.96358 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 7.49008 A.U. 3.96358 ANG ATOM: 1 Fe AT 1.7500 0.2500 0.5000 IS 7.49008 A.U. 3.96358 ANG ATOM: 3 O AT 0.7500 0.2500 0.0000 IS 8.04289 A.U. 4.25611 ANG ATOM: 3 O AT 0.7500 0.2500 1.0000 IS 8.04289 A.U. 4.25611 ANG ATOM: 1 EQUIV. 2 Fe AT 0.25000 0.75000 0.50000 ATOM: 2 P AT 0.2500 0.2500 0.6339 IS 4.32025 A.U. 2.28618 ANG ATOM: 2 P AT 0.7500 0.7500 0.3661 IS 4.32025 A.U. 2.28618 ANG ATOM: 2 P AT -0.2500 0.7500 0.3661 IS 4.32025 A.U. 2.28618 ANG ATOM: 2 P AT 0.2500 1.2500 0.6339 IS 4.32025 A.U. 2.28618 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 5.29629 A.U. 2.80267 ANG ATOM: 1 Fe AT -0.2500 1.2500 0.5000 IS 5.29629 A.U. 2.80267 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 5.29629 A.U. 2.80267 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 5.29629 A.U. 2.80267 ANG ATOM: 4 La AT -0.2500 0.7500 0.8513 IS 6.77926 A.U. 3.58743 ANG ATOM: 4 La AT 0.7500 0.7500 0.8513 IS 6.77926 A.U. 3.58743 ANG ATOM: 4 La AT 0.2500 1.2500 0.1487 IS 6.77926 A.U. 3.58743 ANG ATOM: 4 La AT 0.2500 0.2500 0.1487 IS 6.77926 A.U. 3.58743 ANG ATOM: 1 Fe AT -0.7500 0.7500 0.5000 IS 7.49008 A.U. 3.96358 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 7.49008 A.U. 3.96358 ANG ATOM: 1 Fe AT 0.2500 1.7500 0.5000 IS 7.49008 A.U. 3.96358 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 7.49008 A.U. 3.96358 ANG ATOM: 3 O AT 0.2500 0.7500 0.0000 IS 8.04289 A.U. 4.25611 ANG ATOM: 3 O AT 0.2500 0.7500 1.0000 IS 8.04289 A.U. 4.25611 ANG ATOM: 2 EQUIV. 1 P AT 0.25000 0.25000 0.63390 RMT( 2)=2.02000 AND RMT( 1)=2.28000 SUMS TO 4.30000 LT. NN-DIST= 4.32025 ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 4.32025 A.U. 2.28618 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 4.32025 A.U. 2.28618 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 4.32025 A.U. 2.28618 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 4.32025 A.U. 2.28618 ANG ATOM: 4 La AT -0.2500 -0.2500 0.8513 IS 6.34665 A.U. 3.35850 ANG ATOM: 4 La AT -0.2500 0.7500 0.8513 IS 6.34665 A.U. 3.35850 ANG ATOM: 4 La AT 0.7500 -0.2500 0.8513 IS 6.34665 A.U. 3.35850 ANG ATOM: 4 La AT 0.7500 0.7500 0.8513 IS 6.34665 A.U. 3.35850 ANG ATOM: 2 P AT -0.2500 0.7500 0.3661 IS 6.82697 A.U. 3.61268 ANG ATOM: 2 P AT 0.7500 -0.2500 0.3661 IS 6.82697 A.U. 3.61268 ANG ATOM: 2 P AT 0.7500 0.7500 0.3661 IS 6.82697 A.U. 3.61268 ANG ATOM: 2 P AT -0.2500 -0.2500 0.3661 IS 6.82697 A.U. 3.61268 ANG ATOM: 3 O AT -0.2500 0.2500 1.0000 IS 6.97894 A.U. 3.69310 ANG ATOM: 3 O AT 0.2500 -0.2500 1.0000 IS 6.97894 A.U. 3.69310 ANG ATOM: 3 O AT 0.7500 0.2500 1.0000 IS 6.97894 A.U. 3.69310 ANG ATOM: 3 O AT 0.2500 0.7500 1.0000 IS 6.97894 A.U. 3.69310 ANG ATOM: 2 P AT -0.7500 0.2500 0.6339 IS 7.49008 A.U. 3.96358 ANG ATOM: 2 P AT 0.2500 -0.7500 0.6339 IS 7.49008 A.U. 3.96358 ANG ATOM: 2 P AT 0.2500 1.2500 0.6339 IS 7.49008 A.U. 3.96358 ANG ATOM: 2 P AT 1.2500 0.2500 0.6339 IS 7.49008 A.U. 3.96358 ANG ATOM: 4 La AT 0.2500 0.2500 0.1487 IS 7.80482 A.U. 4.13013 ANG ATOM: 4 La AT 0.2500 0.2500 1.1487 IS 8.28095 A.U. 4.38209 ANG ATOM: 2 EQUIV. 2 P AT 0.75000 0.75000 0.36610 ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 4.32025 A.U. 2.28618 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 4.32025 A.U. 2.28618 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 4.32025 A.U. 2.28618 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 4.32025 A.U. 2.28618 ANG ATOM: 4 La AT 1.2500 0.2500 0.1487 IS 6.34665 A.U. 3.35850 ANG ATOM: 4 La AT 1.2500 1.2500 0.1487 IS 6.34665 A.U. 3.35850 ANG ATOM: 4 La AT 0.2500 0.2500 0.1487 IS 6.34665 A.U. 3.35850 ANG ATOM: 4 La AT 0.2500 1.2500 0.1487 IS 6.34665 A.U. 3.35850 ANG ATOM: 2 P AT 0.2500 0.2500 0.6339 IS 6.82697 A.U. 3.61268 ANG ATOM: 2 P AT 0.2500 1.2500 0.6339 IS 6.82697 A.U. 3.61268 ANG ATOM: 2 P AT 1.2500 0.2500 0.6339 IS 6.82697 A.U. 3.61268 ANG ATOM: 2 P AT 1.2500 1.2500 0.6339 IS 6.82697 A.U. 3.61268 ANG ATOM: 3 O AT 0.7500 0.2500 0.0000 IS 6.97894 A.U. 3.69310 ANG ATOM: 3 O AT 0.2500 0.7500 0.0000 IS 6.97894 A.U. 3.69310 ANG ATOM: 3 O AT 0.7500 1.2500 0.0000 IS 6.97894 A.U. 3.69310 ANG ATOM: 3 O AT 1.2500 0.7500 0.0000 IS 6.97894 A.U. 3.69310 ANG ATOM: 2 P AT -0.2500 0.7500 0.3661 IS 7.49008 A.U. 3.96358 ANG ATOM: 2 P AT 0.7500 -0.2500 0.3661 IS 7.49008 A.U. 3.96358 ANG ATOM: 2 P AT 0.7500 1.7500 0.3661 IS 7.49008 A.U. 3.96358 ANG ATOM: 2 P AT 1.7500 0.7500 0.3661 IS 7.49008 A.U. 3.96358 ANG ATOM: 4 La AT 0.7500 0.7500 0.8513 IS 7.80482 A.U. 4.13013 ANG ATOM: 4 La AT 0.7500 0.7500 -0.1487 IS 8.28095 A.U. 4.38209 ANG ATOM: 3 EQUIV. 1 O AT 0.75000 0.25000 0.00000 RMT( 3)=2.08000 AND RMT( 4)=2.34000 SUMS TO 4.42000 LT. NN-DIST= 4.44374 ATOM: 4 La AT 0.2500 0.2500 0.1487 IS 4.44374 A.U. 2.35152 ANG ATOM: 4 La AT 0.7500 -0.2500 -0.1487 IS 4.44374 A.U. 2.35152 ANG ATOM: 4 La AT 0.7500 0.7500 -0.1487 IS 4.44374 A.U. 2.35152 ANG ATOM: 4 La AT 1.2500 0.2500 0.1487 IS 4.44374 A.U. 2.35152 ANG ATOM: 3 O AT 0.2500 -0.2500 0.0000 IS 5.29629 A.U. 2.80267 ANG ATOM: 3 O AT 0.2500 0.7500 0.0000 IS 5.29629 A.U. 2.80267 ANG ATOM: 3 O AT 1.2500 -0.2500 0.0000 IS 5.29629 A.U. 2.80267 ANG ATOM: 3 O AT 1.2500 0.7500 0.0000 IS 5.29629 A.U. 2.80267 ANG ATOM: 2 P AT 1.2500 0.2500 -0.3661 IS 6.97894 A.U. 3.69310 ANG ATOM: 2 P AT 0.7500 -0.2500 0.3661 IS 6.97894 A.U. 3.69310 ANG ATOM: 2 P AT 0.2500 0.2500 -0.3661 IS 6.97894 A.U. 3.69310 ANG ATOM: 2 P AT 0.7500 0.7500 0.3661 IS 6.97894 A.U. 3.69310 ANG ATOM: 3 O AT -0.2500 0.2500 0.0000 IS 7.49008 A.U. 3.96358 ANG ATOM: 3 O AT 0.7500 -0.7500 0.0000 IS 7.49008 A.U. 3.96358 ANG ATOM: 3 O AT 0.7500 1.2500 0.0000 IS 7.49008 A.U. 3.96358 ANG ATOM: 3 O AT 1.7500 0.2500 0.0000 IS 7.49008 A.U. 3.96358 ANG ATOM: 1 Fe AT 0.7500 0.2500 -0.5000 IS 8.04289 A.U. 4.25611 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 8.04289 A.U. 4.25611 ANG ATOM: 4 La AT 1.2500 -0.7500 0.1487 IS 8.70908 A.U. 4.60865 ANG ATOM: 4 La AT -0.2500 0.7500 -0.1487 IS 8.70908 A.U. 4.60865 ANG ATOM: 4 La AT 0.2500 -0.7500 0.1487 IS 8.70908 A.U. 4.60865 ANG ATOM: 4 La AT 0.2500 1.2500 0.1487 IS 8.70908 A.U. 4.60865 ANG ATOM: 4 La AT 1.7500 -0.2500 -0.1487 IS 8.70908 A.U. 4.60865 ANG ATOM: 4 La AT 1.7500 0.7500 -0.1487 IS 8.70908 A.U. 4.60865 ANG ATOM: 4 La AT 1.2500 1.2500 0.1487 IS 8.70908 A.U. 4.60865 ANG ATOM: 4 La AT -0.2500 -0.2500 -0.1487 IS 8.70908 A.U. 4.60865 ANG ATOM: 3 EQUIV. 2 O AT 0.25000 0.75000 0.00000 ATOM: 4 La AT 0.2500 0.2500 0.1487 IS 4.44374 A.U. 2.35152 ANG ATOM: 4 La AT -0.2500 0.7500 -0.1487 IS 4.44374 A.U. 2.35152 ANG ATOM: 4 La AT 0.7500 0.7500 -0.1487 IS 4.44374 A.U. 2.35152 ANG ATOM: 4 La AT 0.2500 1.2500 0.1487 IS 4.44374 A.U. 2.35152 ANG ATOM: 3 O AT -0.2500 0.2500 0.0000 IS 5.29629 A.U. 2.80267 ANG ATOM: 3 O AT -0.2500 1.2500 0.0000 IS 5.29629 A.U. 2.80267 ANG ATOM: 3 O AT 0.7500 0.2500 0.0000 IS 5.29629 A.U. 2.80267 ANG ATOM: 3 O AT 0.7500 1.2500 0.0000 IS 5.29629 A.U. 2.80267 ANG ATOM: 2 P AT 0.2500 1.2500 -0.3661 IS 6.97894 A.U. 3.69310 ANG ATOM: 2 P AT -0.2500 0.7500 0.3661 IS 6.97894 A.U. 3.69310 ANG ATOM: 2 P AT 0.2500 0.2500 -0.3661 IS 6.97894 A.U. 3.69310 ANG ATOM: 2 P AT 0.7500 0.7500 0.3661 IS 6.97894 A.U. 3.69310 ANG ATOM: 3 O AT -0.7500 0.7500 0.0000 IS 7.49008 A.U. 3.96358 ANG ATOM: 3 O AT 0.2500 -0.2500 0.0000 IS 7.49008 A.U. 3.96358 ANG ATOM: 3 O AT 0.2500 1.7500 0.0000 IS 7.49008 A.U. 3.96358 ANG ATOM: 3 O AT 1.2500 0.7500 0.0000 IS 7.49008 A.U. 3.96358 ANG ATOM: 1 Fe AT 0.2500 0.7500 -0.5000 IS 8.04289 A.U. 4.25611 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 8.04289 A.U. 4.25611 ANG ATOM: 4 La AT -0.7500 0.2500 0.1487 IS 8.70908 A.U. 4.60865 ANG ATOM: 4 La AT -0.2500 1.7500 -0.1487 IS 8.70908 A.U. 4.60865 ANG ATOM: 4 La AT -0.7500 1.2500 0.1487 IS 8.70908 A.U. 4.60865 ANG ATOM: 4 La AT 0.7500 -0.2500 -0.1487 IS 8.70908 A.U. 4.60865 ANG ATOM: 4 La AT 0.7500 1.7500 -0.1487 IS 8.70908 A.U. 4.60865 ANG ATOM: 4 La AT 1.2500 0.2500 0.1487 IS 8.70908 A.U. 4.60865 ANG ATOM: 4 La AT 1.2500 1.2500 0.1487 IS 8.70908 A.U. 4.60865 ANG ATOM: 4 La AT -0.2500 -0.2500 -0.1487 IS 8.70908 A.U. 4.60865 ANG ATOM: 4 EQUIV. 1 La AT 0.25000 0.25000 0.14870 RMT( 4)=2.34000 AND RMT( 3)=2.08000 SUMS TO 4.42000 LT. NN-DIST= 4.44374 ATOM: 3 O AT 0.7500 0.2500 0.0000 IS 4.44374 A.U. 2.35152 ANG ATOM: 3 O AT 0.2500 0.7500 0.0000 IS 4.44374 A.U. 2.35152 ANG ATOM: 3 O AT -0.2500 0.2500 0.0000 IS 4.44374 A.U. 2.35152 ANG ATOM: 3 O AT 0.2500 -0.2500 0.0000 IS 4.44374 A.U. 2.35152 ANG ATOM: 2 P AT -0.2500 -0.2500 0.3661 IS 6.34665 A.U. 3.35850 ANG ATOM: 2 P AT -0.2500 0.7500 0.3661 IS 6.34665 A.U. 3.35850 ANG ATOM: 2 P AT 0.7500 -0.2500 0.3661 IS 6.34665 A.U. 3.35850 ANG ATOM: 2 P AT 0.7500 0.7500 0.3661 IS 6.34665 A.U. 3.35850 ANG ATOM: 1 Fe AT -0.2500 0.2500 0.5000 IS 6.77926 A.U. 3.58743 ANG ATOM: 1 Fe AT 0.2500 -0.2500 0.5000 IS 6.77926 A.U. 3.58743 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 6.77926 A.U. 3.58743 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 6.77926 A.U. 3.58743 ANG ATOM: 4 La AT -0.2500 0.7500 -0.1487 IS 7.13698 A.U. 3.77672 ANG ATOM: 4 La AT 0.7500 -0.2500 -0.1487 IS 7.13698 A.U. 3.77672 ANG ATOM: 4 La AT 0.7500 0.7500 -0.1487 IS 7.13698 A.U. 3.77672 ANG ATOM: 4 La AT -0.2500 -0.2500 -0.1487 IS 7.13698 A.U. 3.77672 ANG ATOM: 4 La AT -0.7500 0.2500 0.1487 IS 7.49008 A.U. 3.96358 ANG ATOM: 4 La AT 0.2500 -0.7500 0.1487 IS 7.49008 A.U. 3.96358 ANG ATOM: 4 La AT 0.2500 1.2500 0.1487 IS 7.49008 A.U. 3.96358 ANG ATOM: 4 La AT 1.2500 0.2500 0.1487 IS 7.49008 A.U. 3.96358 ANG ATOM: 2 P AT 0.2500 0.2500 0.6339 IS 7.80482 A.U. 4.13013 ANG ATOM: 2 P AT 0.2500 0.2500 -0.3661 IS 8.28095 A.U. 4.38209 ANG ATOM: 3 O AT -0.2500 -0.7500 0.0000 IS 8.70908 A.U. 4.60865 ANG ATOM: 3 O AT -0.7500 -0.2500 0.0000 IS 8.70908 A.U. 4.60865 ANG ATOM: 3 O AT -0.7500 0.7500 0.0000 IS 8.70908 A.U. 4.60865 ANG ATOM: 3 O AT -0.2500 1.2500 0.0000 IS 8.70908 A.U. 4.60865 ANG ATOM: 3 O AT 0.7500 -0.7500 0.0000 IS 8.70908 A.U. 4.60865 ANG ATOM: 3 O AT 0.7500 1.2500 0.0000 IS 8.70908 A.U. 4.60865 ANG ATOM: 3 O AT 1.2500 -0.2500 0.0000 IS 8.70908 A.U. 4.60865 ANG ATOM: 3 O AT 1.2500 0.7500 0.0000 IS 8.70908 A.U. 4.60865 ANG ATOM: 4 EQUIV. 2 La AT 0.75000 0.75000 0.85130 ATOM: 3 O AT 0.7500 0.2500 1.0000 IS 4.44374 A.U. 2.35152 ANG ATOM: 3 O AT 0.2500 0.7500 1.0000 IS 4.44374 A.U. 2.35152 ANG ATOM: 3 O AT 0.7500 1.2500 1.0000 IS 4.44374 A.U. 2.35152 ANG ATOM: 3 O AT 1.2500 0.7500 1.0000 IS 4.44374 A.U. 2.35152 ANG ATOM: 2 P AT 0.2500 1.2500 0.6339 IS 6.34665 A.U. 3.35850 ANG ATOM: 2 P AT 1.2500 0.2500 0.6339 IS 6.34665 A.U. 3.35850 ANG ATOM: 2 P AT 1.2500 1.2500 0.6339 IS 6.34665 A.U. 3.35850 ANG ATOM: 2 P AT 0.2500 0.2500 0.6339 IS 6.34665 A.U. 3.35850 ANG ATOM: 1 Fe AT 0.7500 1.2500 0.5000 IS 6.77926 A.U. 3.58743 ANG ATOM: 1 Fe AT 1.2500 0.7500 0.5000 IS 6.77926 A.U. 3.58743 ANG ATOM: 1 Fe AT 0.7500 0.2500 0.5000 IS 6.77926 A.U. 3.58743 ANG ATOM: 1 Fe AT 0.2500 0.7500 0.5000 IS 6.77926 A.U. 3.58743 ANG ATOM: 4 La AT 1.2500 0.2500 1.1487 IS 7.13698 A.U. 3.77672 ANG ATOM: 4 La AT 0.2500 0.2500 1.1487 IS 7.13698 A.U. 3.77672 ANG ATOM: 4 La AT 0.2500 1.2500 1.1487 IS 7.13698 A.U. 3.77672 ANG ATOM: 4 La AT 1.2500 1.2500 1.1487 IS 7.13698 A.U. 3.77672 ANG ATOM: 4 La AT -0.2500 0.7500 0.8513 IS 7.49008 A.U. 3.96358 ANG ATOM: 4 La AT 0.7500 -0.2500 0.8513 IS 7.49008 A.U. 3.96358 ANG ATOM: 4 La AT 0.7500 1.7500 0.8513 IS 7.49008 A.U. 3.96358 ANG ATOM: 4 La AT 1.7500 0.7500 0.8513 IS 7.49008 A.U. 3.96358 ANG ATOM: 2 P AT 0.7500 0.7500 0.3661 IS 7.80482 A.U. 4.13013 ANG ATOM: 2 P AT 0.7500 0.7500 1.3661 IS 8.28095 A.U. 4.38209 ANG ATOM: 3 O AT 1.2500 -0.2500 1.0000 IS 8.70908 A.U. 4.60865 ANG ATOM: 3 O AT -0.2500 0.2500 1.0000 IS 8.70908 A.U. 4.60865 ANG ATOM: 3 O AT -0.2500 1.2500 1.0000 IS 8.70908 A.U. 4.60865 ANG ATOM: 3 O AT 0.2500 -0.2500 1.0000 IS 8.70908 A.U. 4.60865 ANG ATOM: 3 O AT 0.2500 1.7500 1.0000 IS 8.70908 A.U. 4.60865 ANG ATOM: 3 O AT 1.7500 0.2500 1.0000 IS 8.70908 A.U. 4.60865 ANG ATOM: 3 O AT 1.7500 1.2500 1.0000 IS 8.70908 A.U. 4.60865 ANG ATOM: 3 O AT 1.2500 1.7500 1.0000 IS 8.70908 A.U. 4.60865 ANG SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 4.320 4 15.0| 5.296 4 26.0| 6.779 4 57.0| 7.490 4 26.0| 2 | 4.320 4 15.0| 5.296 4 26.0| 6.779 4 57.0| 7.490 4 26.0| 3 | 4.320 4 26.0| 6.347 4 57.0| 6.827 4 15.0| 6.979 4 8.0| 4 | 4.320 4 26.0| 6.347 4 57.0| 6.827 4 15.0| 6.979 4 8.0| 5 | 4.444 4 57.0| 5.296 4 8.0| 6.979 4 15.0| 7.490 4 8.0| 6 | 4.444 4 57.0| 5.296 4 8.0| 6.979 4 15.0| 7.490 4 8.0| 7 | 4.444 4 8.0| 6.347 4 15.0| 6.779 4 26.0| 7.137 4 57.0| 8 | 4.444 4 8.0| 6.347 4 15.0| 6.779 4 26.0| 7.137 4 57.0| 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: 5 and ATOM: 5 are equivalent ATOM: 5 and ATOM: 6 are equivalent ATOM: 7 and ATOM: 7 are equivalent ATOM: 7 and ATOM: 8 are equivalent ATOM KIND: 1 OLD and NEW MULTIPLICITY: 2 2 ATOM KIND: 2 OLD and NEW MULTIPLICITY: 2 2 ATOM KIND: 3 OLD and NEW MULTIPLICITY: 2 2 ATOM KIND: 4 OLD and NEW MULTIPLICITY: 2 2