# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/421ebde5-2db0-42ad-878f-813308eae488/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 TiBeIr2 / Fm-3m (225) / materials id 866154](https://mdr.nims.go.jp/datasets/ec367855-1232-400f-a3cb-5b2ac4e1546c) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 2.945538340000000, 2.945538340000000 ] # a - [ 2.945538340000000, 0.000000000000000, 2.945538340000000 ] # b - [ 2.945538340000000, 2.945538340000000, 0.000000000000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Be # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 9.012182 - symbol: Ir # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 192.217000 - symbol: Ir # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 192.217000 reciprocal_lattice: # without 2pi - [ -0.169748257291399, 0.169748257291399, 0.169748257291399 ] # a* - [ 0.169748257291399, -0.169748257291399, 0.169748257291399 ] # b* - [ 0.169748257291399, 0.169748257291399, -0.169748257291399 ] # c*unit_cell: lattice: - [ 5.891076680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.891076680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.891076680000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 5 - symbol: Be # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 5 - symbol: Ir # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 9 - symbol: Ir # 10 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 10 - symbol: Ir # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 9 - symbol: Ir # 12 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 10 - symbol: Ir # 13 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 9 - symbol: Ir # 14 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 192.217000 reduced_to: 10 - symbol: Ir # 15 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 9 - symbol: Ir # 16 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 192.217000 reduced_to: 10supercell: lattice: - [ 11.782153360000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.782153360000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.782153360000001 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Be # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 59 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 60 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 61 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 62 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 63 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 64 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 33 - symbol: Ir # 65 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 66 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 67 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 68 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 69 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 70 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 71 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 72 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 73 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 74 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 75 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 76 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 77 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 78 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 79 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 80 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 81 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 82 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 83 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 84 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 85 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 86 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 87 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 88 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 89 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 90 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 91 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 92 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 93 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 94 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 95 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 96 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 97 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 98 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 99 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 100 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 101 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 102 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 103 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 104 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 105 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 106 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 107 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 108 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 109 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 110 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 111 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 112 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 113 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 114 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 115 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 116 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 117 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 118 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 119 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 120 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 65 - symbol: Ir # 121 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 122 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 123 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 124 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 125 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 126 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 127 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 73 - symbol: Ir # 128 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 192.217000 reduced_to: 73nac: born_effective_charge: - # 1 (Ti) - [ 5.320207090000015, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.320207090000015, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.320207090000015 ] - # 2 (Be) - [ 2.276935649999988, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.276935649999988, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.276935649999988 ] - # 3 (Ir) - [ -3.798571370000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.798571370000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.798571370000002 ] - # 4 (Ir) - [ -3.798571370000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.798571370000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.798571370000002 ] dielectric_constant: - [ 182.550668810000133, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 182.550668810000133, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 182.550668810000133 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 7, 8 ] - atom: 2 pair_distance: 5.89107668 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 9, 10 ] - atom: 3 pair_distance: 5.89107668 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 11, 12 ] - atom: 4 pair_distance: 8.33124054 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 13, 14 ] - atom: 7 pair_distance: 8.33124054 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 15, 16 ] - atom: 8 pair_distance: 10.20364412 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 17, 18 ] - atom: 9 pair_distance: 4.16562027 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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