# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/7c0fdb7e-371e-49c7-8926-bb001c1e1148/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 TiFe2Si / Fm-3m (225) / materials id 866141](https://mdr.nims.go.jp/datasets/dfcad4a6-a30b-4205-9241-51c792457b5a) ## 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, 2.811265480000000, 2.811265480000000 ] # a - [ 2.811265480000000, 0.000000000000000, 2.811265480000000 ] # b - [ 2.811265480000000, 2.811265480000000, 0.000000000000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Fe # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 55.845000 - symbol: Fe # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 55.845000 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ -0.177855845901825, 0.177855845901825, 0.177855845901825 ] # a* - [ 0.177855845901825, -0.177855845901825, 0.177855845901825 ] # b* - [ 0.177855845901825, 0.177855845901825, -0.177855845901825 ] # c*unit_cell: lattice: - [ 5.622530960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.622530960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.622530960000000 ] # 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: Fe # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 55.845000 reduced_to: 5 - symbol: Fe # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 55.845000 reduced_to: 6 - symbol: Fe # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 55.845000 reduced_to: 5 - symbol: Fe # 8 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 55.845000 reduced_to: 6 - symbol: Fe # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 55.845000 reduced_to: 5 - symbol: Fe # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 55.845000 reduced_to: 6 - symbol: Fe # 11 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 55.845000 reduced_to: 5 - symbol: Fe # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 55.845000 reduced_to: 6 - symbol: Si # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 13supercell: lattice: - [ 11.245061919999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.245061919999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.245061919999999 ] # 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: Fe # 33 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 34 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 35 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 36 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 37 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 38 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 39 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 40 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 41 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 42 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 43 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 44 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 45 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 46 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 47 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 48 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 49 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 50 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 51 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 52 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 53 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 54 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 55 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 56 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 57 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 58 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 59 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 60 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 61 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 62 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 63 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 64 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 65 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 66 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 67 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 68 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 69 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 70 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 71 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 72 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 73 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 74 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 75 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 76 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 77 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 78 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 79 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 80 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 81 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 82 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 83 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 84 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 85 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 86 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 87 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 88 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 33 - symbol: Fe # 89 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 90 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 91 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 92 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 93 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 94 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 95 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Fe # 96 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 55.845000 reduced_to: 41 - symbol: Si # 97 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 98 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 99 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 100 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 101 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 102 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 103 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 104 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 121 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 122 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 123 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 124 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 125 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 126 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 127 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 128 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 97nac: born_effective_charge: - # 1 (Ti) - [ 6.104514610000031, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.104514610000031, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.104514610000031 ] - # 2 (Fe) - [ -5.178981760000013, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.178981760000013, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.178981760000013 ] - # 3 (Fe) - [ -5.178981760000013, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.178981760000013, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.178981760000013 ] - # 4 (Si) - [ 4.253448909999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.253448909999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.253448909999997 ] dielectric_constant: - [ 38.608962269999957, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 38.608962269999957, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 38.608962269999957 ] 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: 5.62253096 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 9, 10 ] - atom: 3 pair_distance: 5.62253096 displacements: - 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atom: 114 pair_distance: 3.97572977 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 947, 948, 949, 950 ] - atom: 115 pair_distance: 6.88616596 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 951, 952, 953, 954 ] - atom: 116 pair_distance: 6.88616596 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 955, 956, 957, 958 ]displacement_pair_info: number_of_singles: 6 number_of_pairs: 952 duplicated_supercell_ids: # 0 means perfect supercell - [ 265, 45 ] - [ 485, 46 ] - [ 266, 173 ] - [ 486, 174 ] - [ 741, 429 ] - [ 869, 430 ] - [ 742, 649 ] - [ 870, 650 ]