LaNiO3 R 4 RELA 10.312825 10.312825 24.842727 90.000000 90.000000120.000000 -1 0.00000000 0.00000000 0.00000000 1 NAMED ATOM: Ni1 Z changed to IATNR+999 to determine equivalency Ni1 NPT= 781 R0=0.00005000 RMT= 1.7300 Z: 28.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 -2 0.50000000 0.50000000 0.50000000 1 NAMED ATOM: Ni2 Z changed to IATNR+999 to determine equivalency Ni2 NPT= 781 R0=0.00005000 RMT= 1.7300 Z: 28.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 -3 0.75000000 0.75000000 0.75000000 2 -3 0.25000000 0.25000000 0.25000000 NAMED ATOM: La1 Z changed to IATNR+999 to determine equivalency La1 NPT= 781 R0=0.00001000 RMT= 2.4700 Z: 57.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 -4 0.75000000 0.20440000 0.29560001 6 -4 0.29560001 0.75000000 0.20440000 -4 0.20440000 0.29560001 0.75000000 -4 0.25000000 0.79560000 0.70439999 -4 0.70439999 0.25000000 0.79560000 -4 0.79560000 0.70439999 0.25000000 NAMED ATOM: O 1 Z changed to IATNR+999 to determine equivalency O 1 NPT= 781 R0=0.00010000 RMT= 1.8100 Z: 8.0 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 Bravais Matrix: 0.28868 0.28868 -0.57735 -0.50000 0.50000 0.00000 0.33333 0.33333 0.33333 ATOM: 1 EQUIV. 1 Ni1 AT 0.00000 0.00000 0.00000 RMT( 1)=1.73000 AND RMT( 4)=1.81000 SUMS TO 3.54000 LT. NN-DIST= 3.65648 ATOM: 4 O 1 AT 0.2956 -0.2500 0.2044 IS 3.65648 A.U. 1.93493 ANG ATOM: 4 O 1 AT 0.2044 0.2956 -0.2500 IS 3.65648 A.U. 1.93493 ANG ATOM: 4 O 1 AT -0.2044 -0.2956 0.2500 IS 3.65648 A.U. 1.93493 ANG ATOM: 4 O 1 AT -0.2956 0.2500 -0.2044 IS 3.65648 A.U. 1.93493 ANG ATOM: 4 O 1 AT -0.2500 0.2044 0.2956 IS 3.65648 A.U. 1.93493 ANG ATOM: 4 O 1 AT 0.2500 -0.2044 -0.2956 IS 3.65648 A.U. 1.93493 ANG ATOM: 3 La1 AT -0.2500 -0.2500 -0.2500 IS 6.21068 A.U. 3.28655 ANG ATOM: 3 La1 AT 0.2500 0.2500 0.2500 IS 6.21068 A.U. 3.28655 ANG ATOM: 3 La1 AT -0.2500 -0.2500 0.7500 IS 6.30375 A.U. 3.33580 ANG ATOM: 3 La1 AT -0.2500 0.7500 -0.2500 IS 6.30375 A.U. 3.33580 ANG ATOM: 3 La1 AT -0.7500 0.2500 0.2500 IS 6.30375 A.U. 3.33580 ANG ATOM: 3 La1 AT 0.7500 -0.2500 -0.2500 IS 6.30375 A.U. 3.33580 ANG ATOM: 3 La1 AT 0.2500 -0.7500 0.2500 IS 6.30375 A.U. 3.33580 ANG ATOM: 3 La1 AT 0.2500 0.2500 -0.7500 IS 6.30375 A.U. 3.33580 ANG ATOM: 2 Ni2 AT -0.5000 -0.5000 0.5000 IS 7.25223 A.U. 3.83771 ANG ATOM: 2 Ni2 AT -0.5000 0.5000 -0.5000 IS 7.25223 A.U. 3.83771 ANG ATOM: 2 Ni2 AT -0.5000 0.5000 0.5000 IS 7.25223 A.U. 3.83771 ANG ATOM: 2 Ni2 AT 0.5000 -0.5000 -0.5000 IS 7.25223 A.U. 3.83771 ANG ATOM: 2 Ni2 AT 0.5000 -0.5000 0.5000 IS 7.25223 A.U. 3.83771 ANG ATOM: 2 Ni2 AT 0.5000 0.5000 -0.5000 IS 7.25223 A.U. 3.83771 ANG ATOM: 2 EQUIV. 1 Ni2 AT 0.50000 0.50000 0.50000 RMT( 2)=1.73000 AND RMT( 4)=1.81000 SUMS TO 3.54000 LT. NN-DIST= 3.65648 ATOM: 4 O 1 AT 0.7500 0.2044 0.2956 IS 3.65648 A.U. 1.93493 ANG ATOM: 4 O 1 AT 0.2500 0.7956 0.7044 IS 3.65648 A.U. 1.93493 ANG ATOM: 4 O 1 AT 0.2956 0.7500 0.2044 IS 3.65648 A.U. 1.93493 ANG ATOM: 4 O 1 AT 0.2044 0.2956 0.7500 IS 3.65648 A.U. 1.93493 ANG ATOM: 4 O 1 AT 0.7044 0.2500 0.7956 IS 3.65648 A.U. 1.93493 ANG ATOM: 4 O 1 AT 0.7956 0.7044 0.2500 IS 3.65648 A.U. 1.93493 ANG ATOM: 3 La1 AT 0.7500 0.7500 0.7500 IS 6.21068 A.U. 3.28655 ANG ATOM: 3 La1 AT 0.2500 0.2500 0.2500 IS 6.21068 A.U. 3.28655 ANG ATOM: 3 La1 AT -0.2500 0.7500 0.7500 IS 6.30375 A.U. 3.33580 ANG ATOM: 3 La1 AT 0.7500 -0.2500 0.7500 IS 6.30375 A.U. 3.33580 ANG ATOM: 3 La1 AT 0.7500 0.7500 -0.2500 IS 6.30375 A.U. 3.33580 ANG ATOM: 3 La1 AT 0.2500 0.2500 1.2500 IS 6.30375 A.U. 3.33580 ANG ATOM: 3 La1 AT 0.2500 1.2500 0.2500 IS 6.30375 A.U. 3.33580 ANG ATOM: 3 La1 AT 1.2500 0.2500 0.2500 IS 6.30375 A.U. 3.33580 ANG ATOM: 1 Ni1 AT 0.0000 0.0000 1.0000 IS 7.25223 A.U. 3.83771 ANG ATOM: 1 Ni1 AT 0.0000 1.0000 0.0000 IS 7.25223 A.U. 3.83771 ANG ATOM: 1 Ni1 AT 0.0000 1.0000 1.0000 IS 7.25223 A.U. 3.83771 ANG ATOM: 1 Ni1 AT 1.0000 0.0000 0.0000 IS 7.25223 A.U. 3.83771 ANG ATOM: 1 Ni1 AT 1.0000 0.0000 1.0000 IS 7.25223 A.U. 3.83771 ANG ATOM: 1 Ni1 AT 1.0000 1.0000 0.0000 IS 7.25223 A.U. 3.83771 ANG ATOM: 3 EQUIV. 1 La1 AT 0.75000 0.75000 0.75000 RMT( 3)=2.47000 AND RMT( 4)=1.81000 SUMS TO 4.28000 LT. NN-DIST= 4.68615 ATOM: 4 O 1 AT 0.7500 1.2044 0.2956 IS 4.68615 A.U. 2.47980 ANG ATOM: 4 O 1 AT 1.2044 0.2956 0.7500 IS 4.68615 A.U. 2.47980 ANG ATOM: 4 O 1 AT 0.2956 0.7500 1.2044 IS 4.68615 A.U. 2.47980 ANG ATOM: 4 O 1 AT 0.7956 0.7044 1.2500 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.7044 1.2500 0.7956 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 1.2500 0.7956 0.7044 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.2500 0.7956 0.7044 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.7044 0.2500 0.7956 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.7956 0.7044 0.2500 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.2044 1.2956 0.7500 IS 5.62668 A.U. 2.97751 ANG ATOM: 4 O 1 AT 1.2956 0.7500 0.2044 IS 5.62668 A.U. 2.97751 ANG ATOM: 4 O 1 AT 0.7500 0.2044 1.2956 IS 5.62668 A.U. 2.97751 ANG ATOM: 2 Ni2 AT 0.5000 0.5000 0.5000 IS 6.21068 A.U. 3.28655 ANG ATOM: 1 Ni1 AT 1.0000 1.0000 1.0000 IS 6.21068 A.U. 3.28655 ANG ATOM: 2 Ni2 AT 0.5000 0.5000 1.5000 IS 6.30375 A.U. 3.33580 ANG ATOM: 2 Ni2 AT 0.5000 1.5000 0.5000 IS 6.30375 A.U. 3.33580 ANG ATOM: 1 Ni1 AT 0.0000 1.0000 1.0000 IS 6.30375 A.U. 3.33580 ANG ATOM: 2 Ni2 AT 1.5000 0.5000 0.5000 IS 6.30375 A.U. 3.33580 ANG ATOM: 1 Ni1 AT 1.0000 0.0000 1.0000 IS 6.30375 A.U. 3.33580 ANG ATOM: 1 Ni1 AT 1.0000 1.0000 0.0000 IS 6.30375 A.U. 3.33580 ANG ATOM: 3 La1 AT 0.2500 0.2500 1.2500 IS 7.25223 A.U. 3.83771 ANG ATOM: 3 La1 AT 0.2500 1.2500 0.2500 IS 7.25223 A.U. 3.83771 ANG ATOM: 3 La1 AT 0.2500 1.2500 1.2500 IS 7.25223 A.U. 3.83771 ANG ATOM: 3 La1 AT 1.2500 0.2500 0.2500 IS 7.25223 A.U. 3.83771 ANG ATOM: 3 La1 AT 1.2500 0.2500 1.2500 IS 7.25223 A.U. 3.83771 ANG ATOM: 3 La1 AT 1.2500 1.2500 0.2500 IS 7.25223 A.U. 3.83771 ANG ATOM: 4 O 1 AT 0.7956 1.7044 0.2500 IS 8.63451 A.U. 4.56919 ANG ATOM: 4 O 1 AT 1.7044 0.2500 0.7956 IS 8.63451 A.U. 4.56919 ANG ATOM: 4 O 1 AT 0.2500 0.7956 1.7044 IS 8.63451 A.U. 4.56919 ANG ATOM: 4 O 1 AT -0.2044 0.7044 1.2500 IS 8.63451 A.U. 4.56919 ANG ATOM: 4 O 1 AT 0.7044 1.2500 -0.2044 IS 8.63451 A.U. 4.56919 ANG ATOM: 4 O 1 AT 1.2500 -0.2044 0.7044 IS 8.63451 A.U. 4.56919 ANG ATOM: 4 O 1 AT 0.7500 0.2044 0.2956 IS 8.81235 A.U. 4.66329 ANG ATOM: 4 O 1 AT 0.2956 0.7500 0.2044 IS 8.81235 A.U. 4.66329 ANG ATOM: 4 O 1 AT 0.2044 0.2956 0.7500 IS 8.81235 A.U. 4.66329 ANG ATOM: 4 O 1 AT 0.7500 1.2044 1.2956 IS 8.81235 A.U. 4.66329 ANG ATOM: 4 O 1 AT 1.2956 0.7500 1.2044 IS 8.81235 A.U. 4.66329 ANG ATOM: 4 O 1 AT 1.2044 1.2956 0.7500 IS 8.81235 A.U. 4.66329 ANG ATOM: 4 O 1 AT 0.2956 1.7500 0.2044 IS 8.94354 A.U. 4.73272 ANG ATOM: 4 O 1 AT 1.7500 0.2044 0.2956 IS 8.94354 A.U. 4.73272 ANG ATOM: 4 O 1 AT 0.2044 0.2956 1.7500 IS 8.94354 A.U. 4.73272 ANG ATOM: 4 O 1 AT -0.2500 1.2044 1.2956 IS 8.94354 A.U. 4.73272 ANG ATOM: 4 O 1 AT 1.2956 -0.2500 1.2044 IS 8.94354 A.U. 4.73272 ANG ATOM: 4 O 1 AT 1.2044 1.2956 -0.2500 IS 8.94354 A.U. 4.73272 ANG ATOM: 4 O 1 AT 0.7044 0.2500 1.7956 IS 9.17901 A.U. 4.85732 ANG ATOM: 4 O 1 AT 0.2500 1.7956 0.7044 IS 9.17901 A.U. 4.85732 ANG ATOM: 4 O 1 AT 1.7956 0.7044 0.2500 IS 9.17901 A.U. 4.85732 ANG ATOM: 4 O 1 AT -0.2956 1.2500 0.7956 IS 9.17901 A.U. 4.85732 ANG ATOM: 4 O 1 AT 0.7956 -0.2956 1.2500 IS 9.17901 A.U. 4.85732 ANG ATOM: 4 O 1 AT 1.2500 0.7956 -0.2956 IS 9.17901 A.U. 4.85732 ANG ATOM: 3 EQUIV. 2 La1 AT 0.25000 0.25000 0.25000 ATOM: 4 O 1 AT -0.2044 0.7044 0.2500 IS 4.68615 A.U. 2.47980 ANG ATOM: 4 O 1 AT 0.7044 0.2500 -0.2044 IS 4.68615 A.U. 2.47980 ANG ATOM: 4 O 1 AT 0.2500 -0.2044 0.7044 IS 4.68615 A.U. 2.47980 ANG ATOM: 4 O 1 AT -0.2500 0.2044 0.2956 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.2956 -0.2500 0.2044 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.2044 0.2956 -0.2500 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.7500 0.2044 0.2956 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.2956 0.7500 0.2044 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.2044 0.2956 0.7500 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT -0.2956 0.2500 0.7956 IS 5.62668 A.U. 2.97751 ANG ATOM: 4 O 1 AT 0.7956 -0.2956 0.2500 IS 5.62668 A.U. 2.97751 ANG ATOM: 4 O 1 AT 0.2500 0.7956 -0.2956 IS 5.62668 A.U. 2.97751 ANG ATOM: 1 Ni1 AT 0.0000 0.0000 0.0000 IS 6.21068 A.U. 3.28655 ANG ATOM: 2 Ni2 AT 0.5000 0.5000 0.5000 IS 6.21068 A.U. 3.28655 ANG ATOM: 2 Ni2 AT -0.5000 0.5000 0.5000 IS 6.30375 A.U. 3.33580 ANG ATOM: 2 Ni2 AT 0.5000 -0.5000 0.5000 IS 6.30375 A.U. 3.33580 ANG ATOM: 2 Ni2 AT 0.5000 0.5000 -0.5000 IS 6.30375 A.U. 3.33580 ANG ATOM: 1 Ni1 AT 0.0000 0.0000 1.0000 IS 6.30375 A.U. 3.33580 ANG ATOM: 1 Ni1 AT 0.0000 1.0000 0.0000 IS 6.30375 A.U. 3.33580 ANG ATOM: 1 Ni1 AT 1.0000 0.0000 0.0000 IS 6.30375 A.U. 3.33580 ANG ATOM: 3 La1 AT -0.2500 -0.2500 0.7500 IS 7.25223 A.U. 3.83771 ANG ATOM: 3 La1 AT -0.2500 0.7500 -0.2500 IS 7.25223 A.U. 3.83771 ANG ATOM: 3 La1 AT -0.2500 0.7500 0.7500 IS 7.25223 A.U. 3.83771 ANG ATOM: 3 La1 AT 0.7500 -0.2500 -0.2500 IS 7.25223 A.U. 3.83771 ANG ATOM: 3 La1 AT 0.7500 -0.2500 0.7500 IS 7.25223 A.U. 3.83771 ANG ATOM: 3 La1 AT 0.7500 0.7500 -0.2500 IS 7.25223 A.U. 3.83771 ANG ATOM: 4 O 1 AT -0.7044 0.7500 0.2044 IS 8.63451 A.U. 4.56919 ANG ATOM: 4 O 1 AT 0.2044 -0.7044 0.7500 IS 8.63451 A.U. 4.56919 ANG ATOM: 4 O 1 AT 0.7500 0.2044 -0.7044 IS 8.63451 A.U. 4.56919 ANG ATOM: 4 O 1 AT -0.2500 1.2044 0.2956 IS 8.63451 A.U. 4.56919 ANG ATOM: 4 O 1 AT 0.2956 -0.2500 1.2044 IS 8.63451 A.U. 4.56919 ANG ATOM: 4 O 1 AT 1.2044 0.2956 -0.2500 IS 8.63451 A.U. 4.56919 ANG ATOM: 4 O 1 AT 0.2500 0.7956 0.7044 IS 8.81235 A.U. 4.66329 ANG ATOM: 4 O 1 AT 0.7044 0.2500 0.7956 IS 8.81235 A.U. 4.66329 ANG ATOM: 4 O 1 AT 0.7956 0.7044 0.2500 IS 8.81235 A.U. 4.66329 ANG ATOM: 4 O 1 AT -0.2044 -0.2956 0.2500 IS 8.81235 A.U. 4.66329 ANG ATOM: 4 O 1 AT -0.2956 0.2500 -0.2044 IS 8.81235 A.U. 4.66329 ANG ATOM: 4 O 1 AT 0.2500 -0.2044 -0.2956 IS 8.81235 A.U. 4.66329 ANG ATOM: 4 O 1 AT -0.7500 0.7956 0.7044 IS 8.94354 A.U. 4.73272 ANG ATOM: 4 O 1 AT 0.7044 -0.7500 0.7956 IS 8.94354 A.U. 4.73272 ANG ATOM: 4 O 1 AT 0.7956 0.7044 -0.7500 IS 8.94354 A.U. 4.73272 ANG ATOM: 4 O 1 AT -0.2956 1.2500 -0.2044 IS 8.94354 A.U. 4.73272 ANG ATOM: 4 O 1 AT -0.2044 -0.2956 1.2500 IS 8.94354 A.U. 4.73272 ANG ATOM: 4 O 1 AT 1.2500 -0.2044 -0.2956 IS 8.94354 A.U. 4.73272 ANG ATOM: 4 O 1 AT -0.7956 0.2956 0.7500 IS 9.17901 A.U. 4.85732 ANG ATOM: 4 O 1 AT 0.7500 -0.7956 0.2956 IS 9.17901 A.U. 4.85732 ANG ATOM: 4 O 1 AT 0.2956 0.7500 -0.7956 IS 9.17901 A.U. 4.85732 ANG ATOM: 4 O 1 AT -0.2500 0.2044 1.2956 IS 9.17901 A.U. 4.85732 ANG ATOM: 4 O 1 AT 0.2044 1.2956 -0.2500 IS 9.17901 A.U. 4.85732 ANG ATOM: 4 O 1 AT 1.2956 -0.2500 0.2044 IS 9.17901 A.U. 4.85732 ANG ATOM: 4 EQUIV. 1 O 1 AT 0.75000 0.20440 0.29560 RMT( 4)=1.81000 AND RMT( 2)=1.73000 SUMS TO 3.54000 LT. NN-DIST= 3.65648 ATOM: 2 Ni2 AT 0.5000 0.5000 0.5000 IS 3.65648 A.U. 1.93493 ANG ATOM: 1 Ni1 AT 1.0000 0.0000 0.0000 IS 3.65648 A.U. 1.93493 ANG ATOM: 3 La1 AT 0.7500 -0.2500 0.7500 IS 4.68615 A.U. 2.47980 ANG ATOM: 4 O 1 AT 0.7044 0.2500 0.7956 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.7956 0.7044 0.2500 IS 5.12127 A.U. 2.71006 ANG ATOM: 3 La1 AT 1.2500 0.2500 0.2500 IS 5.12127 A.U. 2.71006 ANG ATOM: 3 La1 AT 0.2500 0.2500 0.2500 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.7956 -0.2956 0.2500 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.7044 0.2500 -0.2044 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.2956 0.7500 0.2044 IS 5.22035 A.U. 2.76249 ANG ATOM: 4 O 1 AT 0.2044 0.2956 0.7500 IS 5.22035 A.U. 2.76249 ANG ATOM: 4 O 1 AT 1.2956 -0.2500 0.2044 IS 5.22035 A.U. 2.76249 ANG ATOM: 4 O 1 AT 1.2044 0.2956 -0.2500 IS 5.22035 A.U. 2.76249 ANG ATOM: 3 La1 AT 0.7500 0.7500 -0.2500 IS 5.62668 A.U. 2.97751 ANG ATOM: 4 O 1 AT 1.2500 -0.2044 0.7044 IS 6.61664 A.U. 3.50137 ANG ATOM: 4 O 1 AT 0.2500 -0.2044 0.7044 IS 6.61664 A.U. 3.50137 ANG ATOM: 4 EQUIV. 2 O 1 AT 0.29560 0.75000 0.20440 ATOM: 2 Ni2 AT 0.5000 0.5000 0.5000 IS 3.65648 A.U. 1.93493 ANG ATOM: 1 Ni1 AT 0.0000 1.0000 0.0000 IS 3.65648 A.U. 1.93493 ANG ATOM: 3 La1 AT 0.7500 0.7500 -0.2500 IS 4.68615 A.U. 2.47980 ANG ATOM: 4 O 1 AT 0.2500 0.7956 0.7044 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.7956 0.7044 0.2500 IS 5.12127 A.U. 2.71006 ANG ATOM: 3 La1 AT 0.2500 1.2500 0.2500 IS 5.12127 A.U. 2.71006 ANG ATOM: 3 La1 AT 0.2500 0.2500 0.2500 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT -0.2044 0.7044 0.2500 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.2500 0.7956 -0.2956 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.7500 0.2044 0.2956 IS 5.22035 A.U. 2.76249 ANG ATOM: 4 O 1 AT 0.2044 0.2956 0.7500 IS 5.22035 A.U. 2.76249 ANG ATOM: 4 O 1 AT -0.2500 1.2044 0.2956 IS 5.22035 A.U. 2.76249 ANG ATOM: 4 O 1 AT 0.2044 1.2956 -0.2500 IS 5.22035 A.U. 2.76249 ANG ATOM: 3 La1 AT -0.2500 0.7500 0.7500 IS 5.62668 A.U. 2.97751 ANG ATOM: 4 O 1 AT 0.7044 1.2500 -0.2044 IS 6.61664 A.U. 3.50137 ANG ATOM: 4 O 1 AT 0.7044 0.2500 -0.2044 IS 6.61664 A.U. 3.50137 ANG ATOM: 4 EQUIV. 3 O 1 AT 0.20440 0.29560 0.75000 ATOM: 2 Ni2 AT 0.5000 0.5000 0.5000 IS 3.65648 A.U. 1.93493 ANG ATOM: 1 Ni1 AT 0.0000 0.0000 1.0000 IS 3.65648 A.U. 1.93493 ANG ATOM: 3 La1 AT -0.2500 0.7500 0.7500 IS 4.68615 A.U. 2.47980 ANG ATOM: 4 O 1 AT 0.2500 0.7956 0.7044 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.7044 0.2500 0.7956 IS 5.12127 A.U. 2.71006 ANG ATOM: 3 La1 AT 0.2500 0.2500 1.2500 IS 5.12127 A.U. 2.71006 ANG ATOM: 3 La1 AT 0.2500 0.2500 0.2500 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.2500 -0.2044 0.7044 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT -0.2956 0.2500 0.7956 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.7500 0.2044 0.2956 IS 5.22035 A.U. 2.76249 ANG ATOM: 4 O 1 AT 0.2956 0.7500 0.2044 IS 5.22035 A.U. 2.76249 ANG ATOM: 4 O 1 AT 0.2956 -0.2500 1.2044 IS 5.22035 A.U. 2.76249 ANG ATOM: 4 O 1 AT -0.2500 0.2044 1.2956 IS 5.22035 A.U. 2.76249 ANG ATOM: 3 La1 AT 0.7500 -0.2500 0.7500 IS 5.62668 A.U. 2.97751 ANG ATOM: 4 O 1 AT -0.2044 0.7044 1.2500 IS 6.61664 A.U. 3.50137 ANG ATOM: 4 O 1 AT -0.2044 0.7044 0.2500 IS 6.61664 A.U. 3.50137 ANG ATOM: 4 EQUIV. 4 O 1 AT 0.25000 0.79560 0.70440 ATOM: 2 Ni2 AT 0.5000 0.5000 0.5000 IS 3.65648 A.U. 1.93493 ANG ATOM: 1 Ni1 AT 0.0000 1.0000 1.0000 IS 3.65648 A.U. 1.93493 ANG ATOM: 3 La1 AT 0.2500 1.2500 0.2500 IS 4.68615 A.U. 2.47980 ANG ATOM: 4 O 1 AT 0.2956 0.7500 0.2044 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.2044 0.2956 0.7500 IS 5.12127 A.U. 2.71006 ANG ATOM: 3 La1 AT -0.2500 0.7500 0.7500 IS 5.12127 A.U. 2.71006 ANG ATOM: 3 La1 AT 0.7500 0.7500 0.7500 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.2956 0.7500 1.2044 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.2044 1.2956 0.7500 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.7044 0.2500 0.7956 IS 5.22035 A.U. 2.76249 ANG ATOM: 4 O 1 AT 0.7956 0.7044 0.2500 IS 5.22035 A.U. 2.76249 ANG ATOM: 4 O 1 AT -0.2956 1.2500 0.7956 IS 5.22035 A.U. 2.76249 ANG ATOM: 4 O 1 AT -0.2044 0.7044 1.2500 IS 5.22035 A.U. 2.76249 ANG ATOM: 3 La1 AT 0.2500 0.2500 1.2500 IS 5.62668 A.U. 2.97751 ANG ATOM: 4 O 1 AT -0.2500 1.2044 0.2956 IS 6.61664 A.U. 3.50137 ANG ATOM: 4 O 1 AT 0.7500 1.2044 0.2956 IS 6.61664 A.U. 3.50137 ANG ATOM: 4 EQUIV. 5 O 1 AT 0.70440 0.25000 0.79560 ATOM: 2 Ni2 AT 0.5000 0.5000 0.5000 IS 3.65648 A.U. 1.93493 ANG ATOM: 1 Ni1 AT 1.0000 0.0000 1.0000 IS 3.65648 A.U. 1.93493 ANG ATOM: 3 La1 AT 0.2500 0.2500 1.2500 IS 4.68615 A.U. 2.47980 ANG ATOM: 4 O 1 AT 0.7500 0.2044 0.2956 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.2044 0.2956 0.7500 IS 5.12127 A.U. 2.71006 ANG ATOM: 3 La1 AT 0.7500 -0.2500 0.7500 IS 5.12127 A.U. 2.71006 ANG ATOM: 3 La1 AT 0.7500 0.7500 0.7500 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 1.2044 0.2956 0.7500 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.7500 0.2044 1.2956 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.2500 0.7956 0.7044 IS 5.22035 A.U. 2.76249 ANG ATOM: 4 O 1 AT 0.7956 0.7044 0.2500 IS 5.22035 A.U. 2.76249 ANG ATOM: 4 O 1 AT 0.7956 -0.2956 1.2500 IS 5.22035 A.U. 2.76249 ANG ATOM: 4 O 1 AT 1.2500 -0.2044 0.7044 IS 5.22035 A.U. 2.76249 ANG ATOM: 3 La1 AT 1.2500 0.2500 0.2500 IS 5.62668 A.U. 2.97751 ANG ATOM: 4 O 1 AT 0.2956 -0.2500 1.2044 IS 6.61664 A.U. 3.50137 ANG ATOM: 4 O 1 AT 0.2956 0.7500 1.2044 IS 6.61664 A.U. 3.50137 ANG ATOM: 4 EQUIV. 6 O 1 AT 0.79560 0.70440 0.25000 ATOM: 2 Ni2 AT 0.5000 0.5000 0.5000 IS 3.65648 A.U. 1.93493 ANG ATOM: 1 Ni1 AT 1.0000 1.0000 0.0000 IS 3.65648 A.U. 1.93493 ANG ATOM: 3 La1 AT 1.2500 0.2500 0.2500 IS 4.68615 A.U. 2.47980 ANG ATOM: 4 O 1 AT 0.7500 0.2044 0.2956 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.2956 0.7500 0.2044 IS 5.12127 A.U. 2.71006 ANG ATOM: 3 La1 AT 0.7500 0.7500 -0.2500 IS 5.12127 A.U. 2.71006 ANG ATOM: 3 La1 AT 0.7500 0.7500 0.7500 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.7500 1.2044 0.2956 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 1.2956 0.7500 0.2044 IS 5.12127 A.U. 2.71006 ANG ATOM: 4 O 1 AT 0.2500 0.7956 0.7044 IS 5.22035 A.U. 2.76249 ANG ATOM: 4 O 1 AT 0.7044 0.2500 0.7956 IS 5.22035 A.U. 2.76249 ANG ATOM: 4 O 1 AT 0.7044 1.2500 -0.2044 IS 5.22035 A.U. 2.76249 ANG ATOM: 4 O 1 AT 1.2500 0.7956 -0.2956 IS 5.22035 A.U. 2.76249 ANG ATOM: 3 La1 AT 0.2500 1.2500 0.2500 IS 5.62668 A.U. 2.97751 ANG ATOM: 4 O 1 AT 1.2044 0.2956 -0.2500 IS 6.61664 A.U. 3.50137 ANG ATOM: 4 O 1 AT 1.2044 0.2956 0.7500 IS 6.61664 A.U. 3.50137 ANG SHELL STRUCTURE for all ATOMS: ATOM | DISTANCE #of NEIGHBORS Z | 1 | 3.656 61003.0| 6.211 21002.0| 6.304 61002.0| 7.252 61001.0| 2 | 3.656 61003.0| 6.211 21002.0| 6.304 61002.0| 7.252 61000.0| 3 | 4.686 31003.0| 5.121 61003.0| 5.627 31003.0| 6.211 11001.0| 6.211 11000.0| 4 | 4.686 31003.0| 5.121 61003.0| 5.627 31003.0| 6.211 11000.0| 6.211 11001.0| 5 | 3.656 11001.0| 3.656 11000.0| 4.686 11002.0| 5.121 41003.0| 5.121 21002.0| 5.220 41003.0| 6 | 3.656 11001.0| 3.656 11000.0| 4.686 11002.0| 5.121 41003.0| 5.121 21002.0| 5.220 41003.0| 7 | 3.656 11001.0| 3.656 11000.0| 4.686 11002.0| 5.121 41003.0| 5.121 21002.0| 5.220 41003.0| 8 | 3.656 11001.0| 3.656 11000.0| 4.686 11002.0| 5.121 41003.0| 5.121 21002.0| 5.220 41003.0| 9 | 3.656 11001.0| 3.656 11000.0| 4.686 11002.0| 5.121 41003.0| 5.121 21002.0| 5.220 41003.0| 10 | 3.656 11001.0| 3.656 11000.0| 4.686 11002.0| 5.121 41003.0| 5.121 21002.0| 5.220 41003.0| LISTING of INDEX of all EQUIVALENT ATOMS: ATOM: 1 and ATOM: 1 are equivalent ATOM: 2 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: 5 and ATOM: 7 are equivalent ATOM: 5 and ATOM: 8 are equivalent ATOM: 5 and ATOM: 9 are equivalent ATOM: 5 and ATOM: 10 are equivalent ATOM KIND: 1 OLD and NEW MULTIPLICITY: 1 1 ATOM KIND: 2 OLD and NEW MULTIPLICITY: 1 1 ATOM KIND: 3 OLD and NEW MULTIPLICITY: 2 2 ATOM KIND: 4 OLD and NEW MULTIPLICITY: 6 6