# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/4dec072c-0167-4d40-bb06-e154ce62a5d7/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Ba3BiN / P6_3/mmc (194) / materials id 567666](https://mdr.nims.go.jp/datasets/a0332079-db5c-4d05-bab2-68f00a74edab) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 7.614249999668459, 0.000000000000000, 0.000000000000000 ] # a - [ -3.807124999834230, 6.594133930478539, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.683847330000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.159183662644842, 0.318367325289684, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.318367325289684, 0.159183662644842, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.840816337355158, 0.159183662644842, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.840816337355158, 0.681632674710316, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.159183662644842, 0.840816337355158, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.681632674710316, 0.840816337355158, 0.250000000000000 ] mass: 137.327000 - symbol: Bi # 7 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 208.980400 - symbol: N # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.131332698564342, 0.075824968869523, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.151649937739046, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.149614428730526 ] # c*unit_cell: lattice: - [ 7.614249999668459, 0.000000000000000, 0.000000000000000 ] # a - [ -3.807124999834230, 6.594133930478539, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.683847330000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.159183662644842, 0.318367325289684, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.318367325289684, 0.159183662644842, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.840816337355158, 0.159183662644842, 0.750000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.840816337355158, 0.681632674710316, 0.750000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.159183662644842, 0.840816337355158, 0.250000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.681632674710316, 0.840816337355158, 0.250000000000000 ] mass: 137.327000 reduced_to: 6 - symbol: Bi # 7 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 208.980400 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 10supercell: lattice: - [ 15.228499999336918, 0.000000000000000, 0.000000000000000 ] # a - [ -7.614249999668460, 13.188267860957078, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.051541990000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.079591831322421, 0.159183662644842, 0.083333333333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.579591831322421, 0.159183662644842, 0.083333333333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.079591831322421, 0.659183662644842, 0.083333333333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.579591831322421, 0.659183662644842, 0.083333333333333 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.079591831322421, 0.159183662644842, 0.416666666666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.579591831322421, 0.159183662644842, 0.416666666666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.079591831322421, 0.659183662644842, 0.416666666666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.579591831322421, 0.659183662644842, 0.416666666666667 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.079591831322421, 0.159183662644842, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.579591831322421, 0.159183662644842, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 11 coordinates: [ 0.079591831322421, 0.659183662644842, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 12 coordinates: [ 0.579591831322421, 0.659183662644842, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 13 coordinates: [ 0.159183662644842, 0.079591831322421, 0.250000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.659183662644842, 0.079591831322421, 0.250000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.159183662644842, 0.579591831322421, 0.250000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.659183662644842, 0.579591831322421, 0.250000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 17 coordinates: [ 0.159183662644842, 0.079591831322421, 0.583333333333333 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 18 coordinates: [ 0.659183662644842, 0.079591831322421, 0.583333333333333 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 19 coordinates: [ 0.159183662644842, 0.579591831322421, 0.583333333333333 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 20 coordinates: [ 0.659183662644842, 0.579591831322421, 0.583333333333333 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 21 coordinates: [ 0.159183662644842, 0.079591831322421, 0.916666666666667 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 22 coordinates: [ 0.659183662644842, 0.079591831322421, 0.916666666666667 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 23 coordinates: [ 0.159183662644842, 0.579591831322421, 0.916666666666667 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 24 coordinates: [ 0.659183662644842, 0.579591831322421, 0.916666666666667 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 25 coordinates: [ 0.420408168677579, 0.079591831322421, 0.250000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.920408168677579, 0.079591831322421, 0.250000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.420408168677579, 0.579591831322421, 0.250000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.920408168677579, 0.579591831322421, 0.250000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.420408168677579, 0.079591831322421, 0.583333333333333 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 30 coordinates: [ 0.920408168677579, 0.079591831322421, 0.583333333333333 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 31 coordinates: [ 0.420408168677579, 0.579591831322421, 0.583333333333333 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 32 coordinates: [ 0.920408168677579, 0.579591831322421, 0.583333333333333 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 33 coordinates: [ 0.420408168677579, 0.079591831322421, 0.916666666666667 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 34 coordinates: [ 0.920408168677579, 0.079591831322421, 0.916666666666667 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 35 coordinates: [ 0.420408168677579, 0.579591831322421, 0.916666666666667 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 36 coordinates: [ 0.920408168677579, 0.579591831322421, 0.916666666666667 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 37 coordinates: [ 0.420408168677579, 0.340816337355158, 0.250000000000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 38 coordinates: [ 0.920408168677579, 0.340816337355158, 0.250000000000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 39 coordinates: [ 0.420408168677579, 0.840816337355158, 0.250000000000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 40 coordinates: [ 0.920408168677579, 0.840816337355158, 0.250000000000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 41 coordinates: [ 0.420408168677579, 0.340816337355158, 0.583333333333333 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 42 coordinates: [ 0.920408168677579, 0.340816337355158, 0.583333333333333 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 43 coordinates: [ 0.420408168677579, 0.840816337355158, 0.583333333333333 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 44 coordinates: [ 0.920408168677579, 0.840816337355158, 0.583333333333333 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 45 coordinates: [ 0.420408168677579, 0.340816337355158, 0.916666666666667 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 46 coordinates: [ 0.920408168677579, 0.340816337355158, 0.916666666666667 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 47 coordinates: [ 0.420408168677579, 0.840816337355158, 0.916666666666667 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 48 coordinates: [ 0.920408168677579, 0.840816337355158, 0.916666666666667 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 49 coordinates: [ 0.079591831322421, 0.420408168677579, 0.083333333333333 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 50 coordinates: [ 0.579591831322421, 0.420408168677579, 0.083333333333333 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 51 coordinates: [ 0.079591831322421, 0.920408168677579, 0.083333333333333 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 52 coordinates: [ 0.579591831322421, 0.920408168677579, 0.083333333333333 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 53 coordinates: [ 0.079591831322421, 0.420408168677579, 0.416666666666667 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 54 coordinates: [ 0.579591831322421, 0.420408168677579, 0.416666666666667 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 55 coordinates: [ 0.079591831322421, 0.920408168677579, 0.416666666666667 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 56 coordinates: [ 0.579591831322421, 0.920408168677579, 0.416666666666667 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 57 coordinates: [ 0.079591831322421, 0.420408168677579, 0.750000000000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 58 coordinates: [ 0.579591831322421, 0.420408168677579, 0.750000000000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 59 coordinates: [ 0.079591831322421, 0.920408168677579, 0.750000000000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 60 coordinates: [ 0.579591831322421, 0.920408168677579, 0.750000000000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 61 coordinates: [ 0.340816337355158, 0.420408168677579, 0.083333333333333 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 62 coordinates: [ 0.840816337355158, 0.420408168677579, 0.083333333333333 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 63 coordinates: [ 0.340816337355158, 0.920408168677579, 0.083333333333333 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 64 coordinates: [ 0.840816337355158, 0.920408168677579, 0.083333333333333 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.340816337355158, 0.420408168677579, 0.416666666666667 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 66 coordinates: [ 0.840816337355158, 0.420408168677579, 0.416666666666667 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 67 coordinates: [ 0.340816337355158, 0.920408168677579, 0.416666666666667 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 68 coordinates: [ 0.840816337355158, 0.920408168677579, 0.416666666666667 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 69 coordinates: [ 0.340816337355158, 0.420408168677579, 0.750000000000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 70 coordinates: [ 0.840816337355158, 0.420408168677579, 0.750000000000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 71 coordinates: [ 0.340816337355158, 0.920408168677579, 0.750000000000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 72 coordinates: [ 0.840816337355158, 0.920408168677579, 0.750000000000000 ] mass: 137.327000 reduced_to: 61 - symbol: Bi # 73 coordinates: [ 0.166666666666666, 0.333333333333333, 0.250000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 74 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 75 coordinates: [ 0.166666666666666, 0.833333333333333, 0.250000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 76 coordinates: [ 0.666666666666667, 0.833333333333333, 0.250000000000000 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 77 coordinates: [ 0.166666666666666, 0.333333333333333, 0.583333333333333 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.583333333333333 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 79 coordinates: [ 0.166666666666666, 0.833333333333333, 0.583333333333333 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 80 coordinates: [ 0.666666666666667, 0.833333333333333, 0.583333333333333 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 81 coordinates: [ 0.166666666666666, 0.333333333333333, 0.916666666666667 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 82 coordinates: [ 0.666666666666667, 0.333333333333333, 0.916666666666667 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 83 coordinates: [ 0.166666666666666, 0.833333333333333, 0.916666666666667 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 84 coordinates: [ 0.666666666666667, 0.833333333333333, 0.916666666666667 ] mass: 208.980400 reduced_to: 73 - symbol: Bi # 85 coordinates: [ 0.333333333333333, 0.166666666666666, 0.083333333333333 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 86 coordinates: [ 0.833333333333333, 0.166666666666666, 0.083333333333333 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 87 coordinates: [ 0.333333333333333, 0.666666666666667, 0.083333333333333 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 88 coordinates: [ 0.833333333333333, 0.666666666666667, 0.083333333333333 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 89 coordinates: [ 0.333333333333333, 0.166666666666666, 0.416666666666667 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 90 coordinates: [ 0.833333333333333, 0.166666666666666, 0.416666666666667 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 91 coordinates: [ 0.333333333333333, 0.666666666666667, 0.416666666666667 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 92 coordinates: [ 0.833333333333333, 0.666666666666667, 0.416666666666667 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 93 coordinates: [ 0.333333333333333, 0.166666666666666, 0.750000000000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 94 coordinates: [ 0.833333333333333, 0.166666666666666, 0.750000000000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 95 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 96 coordinates: [ 0.833333333333333, 0.666666666666667, 0.750000000000000 ] mass: 208.980400 reduced_to: 85 - symbol: N # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 14.006700 reduced_to: 97 - symbol: N # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 14.006700 reduced_to: 97 - symbol: N # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 14.006700 reduced_to: 97 - symbol: N # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 14.006700 reduced_to: 97 - symbol: N # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 14.006700 reduced_to: 97 - symbol: N # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 14.006700 reduced_to: 97 - symbol: N # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 14.006700 reduced_to: 97 - symbol: N # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 14.006700 reduced_to: 97 - symbol: N # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 14.006700 reduced_to: 109 - symbol: N # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 14.006700 reduced_to: 109 - symbol: N # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 14.006700 reduced_to: 109 - symbol: N # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 14.006700 reduced_to: 109 - symbol: N # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333333333333 ] mass: 14.006700 reduced_to: 109 - symbol: N # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 14.006700 reduced_to: 109 - symbol: N # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 14.006700 reduced_to: 109 - symbol: N # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 14.006700 reduced_to: 109nac: born_effective_charge: - # 1 (Ba) - [ 3.068651281950854, 0.000000000000005, 0.000000000000000 ] - [ -0.000000000000000, 3.752149772715812, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.256187481999998 ] - # 2 (Ba) - [ 3.581275150024576, 0.295963528225389, 0.000000000000000 ] - [ 0.295963528225385, 3.239525904642091, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.256187481999998 ] - # 3 (Ba) - [ 3.581275150024570, -0.295963528225394, 0.000000000000000 ] - [ -0.295963528225385, 3.239525904642095, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.256187481999998 ] - # 4 (Ba) - [ 3.068651281950854, 0.000000000000005, 0.000000000000000 ] - [ -0.000000000000000, 3.752149772715812, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.256187481999998 ] - # 5 (Ba) - [ 3.581275150024570, -0.295963528225394, 0.000000000000000 ] - [ -0.295963528225385, 3.239525904642095, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.256187481999998 ] - # 6 (Ba) - [ 3.581275150024576, 0.295963528225389, 0.000000000000000 ] - [ 0.295963528225385, 3.239525904642091, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.256187481999998 ] - # 7 (Bi) - [ -5.259834281000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.259834281000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.514427768000000 ] - # 8 (Bi) - [ -5.259834281000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.259834281000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.514427768000000 ] - # 9 (N) - [ -4.971367300999998, -0.000000000000000, 0.000000000000000 ] - 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