# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/55986c51-b967-4bbe-afc3-4be294f82bc8/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 KEr2CuSe4 / Cmcm (63) / materials id 16560](https://mdr.nims.go.jp/datasets/73477c25-e6f7-45dc-913d-efac0bcb4fde) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.013232955000000, -6.873167135000000, 0.000000000000000 ] # a - 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symbol: Er # 125 coordinates: [ 0.000000000000000, 0.633757209445823, 0.564962329148248 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 126 coordinates: [ 0.250000000000000, 0.633757209445823, 0.564962329148248 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 127 coordinates: [ 0.500000000000000, 0.633757209445823, 0.564962329148248 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 128 coordinates: [ 0.750000000000000, 0.633757209445823, 0.564962329148248 ] mass: 167.259000 reduced_to: 109nac: born_effective_charge: - # 1 (K) - [ 1.130451090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.542264560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.328277101249999 ] - # 2 (K) - [ 1.130451090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.542264560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.328277101249999 ] - # 3 (Cu) - [ 0.602381100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.453246560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.644641841250000 ] - # 4 (Cu) - [ 0.602381100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.453246560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.644641841250000 ] - # 5 (Se) - [ -1.616758699999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.434852980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.635131168750001 ] - # 6 (Se) - [ -1.616758699999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.434852980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.635131168750001 ] - # 7 (Se) - [ -2.653846240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.206159470000000, 0.452496690000000 ] - [ 0.000000000000000, 0.667073790000000, -2.902759258750000 ] - # 8 (Se) - [ -2.653846240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.206159470000000, 0.452496690000000 ] - [ 0.000000000000000, 0.667073790000000, -2.902759258750000 ] - # 9 (Se) - [ -2.653846240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.206159470000000, -0.452496690000000 ] - [ 0.000000000000000, -0.667073790000000, -2.902759258750000 ] - # 10 (Se) - [ -2.653846240000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.206159470000000, -0.452496690000000 ] - [ 0.000000000000000, -0.667073790000000, -2.902759258750000 ] - # 11 (Se) - [ -4.338042770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.121968000000000, -1.051778470000000 ] - [ 0.000000000000000, -0.849023870000000, -1.534596558750001 ] - # 12 (Se) - [ -4.338042770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.121968000000000, 1.051778470000000 ] - [ 0.000000000000000, 0.849023870000000, -1.534596558750001 ] - # 13 (Er) - [ 4.764830880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.486814400000000, -0.036810240000000 ] - [ 0.000000000000000, 0.363223760000000, 4.501163651250000 ] - # 14 (Er) - [ 4.764830880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.486814400000000, -0.036810240000000 ] - [ 0.000000000000000, 0.363223760000000, 4.501163651250000 ] - # 15 (Er) - [ 4.764830880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.486814400000000, 0.036810240000000 ] - [ 0.000000000000000, -0.363223760000000, 4.501163651250000 ] - # 16 (Er) - [ 4.764830880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.486814400000000, 0.036810240000000 ] - [ 0.000000000000000, -0.363223760000000, 4.501163651250000 ] dielectric_constant: - [ 8.865162260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.813032450000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.083058899999999 ] 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: - 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atom: 4 pair_distance: 4.02646591 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 5 pair_distance: 8.23659268 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 53, 54, 55, 56 ] - atom: 6 pair_distance: 8.23659268 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 57, 58, 59, 60 ] - atom: 7 pair_distance: 10.01330686 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 61, 62, 63, 64 ] - atom: 8 pair_distance: 10.01330686 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 65, 66, 67, 68 ] - atom: 9 pair_distance: 7.16195039 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 69, 70, 71, 72 ] - atom: 10 pair_distance: 7.16195039 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 73, 74, 75, 76 ] - atom: 11 pair_distance: 9.14977534 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 77, 78, 79, 80 ] - atom: 12 pair_distance: 9.14977534 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 81, 82, 83, 84 ] - atom: 13 pair_distance: 7.70737830 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 85, 86, 87, 88 ] - atom: 14 pair_distance: 8.69575229 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 89, 90, 91, 92 ] - atom: 15 pair_distance: 11.14690052 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 93, 94, 95, 96 ] - atom: 16 pair_distance: 8.69575229 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 97, 98, 99, 100 ] - atom: 17 pair_distance: 3.70093364 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 101, 102, 103, 104 ] - atom: 18 pair_distance: 3.70093364 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 105, 106, 107, 108 ] - atom: 19 pair_distance: 6.79130071 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 109, 110, 111, 112 ] - atom: 20 pair_distance: 6.79130071 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 113, 114, 115, 116 ] - atom: 21 pair_distance: 7.07861610 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 117, 118, 119, 120 ] - atom: 22 pair_distance: 8.14366218 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 121, 122, 123, 124 ] - atom: 23 pair_distance: 10.72177769 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 125, 126, 127, 128 ] - atom: 24 pair_distance: 8.14366218 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 129, 130, 131, 132 ] - atom: 25 pair_distance: 3.76771984 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 133, 134, 135, 136 ] - atom: 26 pair_distance: 5.51435767 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 137, 138, 139, 140 ] - atom: 27 pair_distance: 8.89074933 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 141, 142, 143, 144 ] - atom: 28 pair_distance: 5.51435767 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 145, 146, 147, 148 ] - atom: 29 pair_distance: 9.61580770 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 149, 150, 151, 152 ] - atom: 30 pair_distance: 9.61580770 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 153, 154, 155, 156 ] - atom: 31 pair_distance: 11.17535741 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 157, 158, 159, 160 ] - atom: 32 pair_distance: 11.17535741 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 161, 162, 163, 164 ] - atom: 33 pair_distance: 7.36216922 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 165, 166, 167, 168 ] - atom: 34 pair_distance: 7.36216922 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 169, 170, 171, 172 ] - atom: 35 pair_distance: 9.30732997 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 173, 174, 175, 176 ] - atom: 36 pair_distance: 9.30732997 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 177, 178, 179, 180 ] - atom: 37 pair_distance: 4.43692104 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 181, 182, 183, 184 ] - atom: 38 pair_distance: 5.99155205 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 185, 186, 187, 188 ] - atom: 39 pair_distance: 9.19434496 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 189, 190, 191, 192 ] - atom: 40 pair_distance: 5.99155205 displacements: - [ 0.0075246627271412, 0.0000000000000000, 0.0065863078308542 ] - [ -0.0075246627271412, 0.0000000000000000, -0.0065863078308542 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 193, 194, 195, 196 ] - atom: 41 pair_distance: 5.49520060 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 197, 198, 199, 200, 201, 202 ] - atom: 42 pair_distance: 6.81246338 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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