# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2fb169d1-15de-4137-9ae3-5ad31ce16f20/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 [Ab-initio phonon calculation for CoAsS / P2_13 (198) / materials id 16363](https://mdr.nims.go.jp/datasets/13ea92fc-909c-4741-94f3-239fac31f885) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.492180450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.492180450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.492180450000000 ] # c points: - symbol: S # 1 coordinates: [ 0.380231520000000, 0.119768480000000, 0.880231520000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.880231520000000, 0.380231520000000, 0.119768480000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.119768480000000, 0.880231520000000, 0.380231520000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.619768480000000, 0.619768480000000, 0.619768480000000 ] mass: 32.065000 - symbol: Co # 5 coordinates: [ 0.508894590000000, 0.491105410000000, 0.991105410000000 ] mass: 58.933195 - symbol: Co # 6 coordinates: [ 0.491105410000000, 0.991105410000000, 0.508894590000000 ] mass: 58.933195 - symbol: Co # 7 coordinates: [ 0.008894590000000, 0.008894590000000, 0.008894590000000 ] mass: 58.933195 - symbol: Co # 8 coordinates: [ 0.991105410000000, 0.508894590000000, 0.491105410000000 ] mass: 58.933195 - symbol: As # 9 coordinates: [ 0.622422040000000, 0.877577960000000, 0.122422040000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.122422040000000, 0.622422040000000, 0.877577960000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.377577960000000, 0.377577960000000, 0.377577960000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.877577960000000, 0.122422040000000, 0.622422040000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.182077047377422, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.182077047377422, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.182077047377422 ] # c*unit_cell: lattice: - [ 5.492180450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.492180450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.492180450000000 ] # c points: - symbol: S # 1 coordinates: [ 0.380231520000000, 0.119768480000000, 0.880231520000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.880231520000000, 0.380231520000000, 0.119768480000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.119768480000000, 0.880231520000000, 0.380231520000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.619768480000000, 0.619768480000000, 0.619768480000000 ] mass: 32.065000 reduced_to: 4 - symbol: Co # 5 coordinates: [ 0.508894590000000, 0.491105410000000, 0.991105410000000 ] mass: 58.933195 reduced_to: 5 - symbol: Co # 6 coordinates: [ 0.491105410000000, 0.991105410000000, 0.508894590000000 ] mass: 58.933195 reduced_to: 6 - symbol: Co # 7 coordinates: [ 0.008894590000000, 0.008894590000000, 0.008894590000000 ] mass: 58.933195 reduced_to: 7 - symbol: Co # 8 coordinates: [ 0.991105410000000, 0.508894590000000, 0.491105410000000 ] mass: 58.933195 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.622422040000000, 0.877577960000000, 0.122422040000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.122422040000000, 0.622422040000000, 0.877577960000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.377577960000000, 0.377577960000000, 0.377577960000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.877577960000000, 0.122422040000000, 0.622422040000000 ] mass: 74.921600 reduced_to: 12supercell: lattice: - [ 10.984360900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.984360900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.984360900000000 ] # c points: - symbol: S # 1 coordinates: [ 0.190115760000000, 0.059884240000000, 0.440115760000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.690115760000000, 0.059884240000000, 0.440115760000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.190115760000000, 0.559884240000000, 0.440115760000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.690115760000000, 0.559884240000000, 0.440115760000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.190115760000000, 0.059884240000000, 0.940115760000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.690115760000000, 0.059884240000000, 0.940115760000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.190115760000000, 0.559884240000000, 0.940115760000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.690115760000000, 0.559884240000000, 0.940115760000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.440115760000000, 0.190115760000000, 0.059884240000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.940115760000000, 0.190115760000000, 0.059884240000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.440115760000000, 0.690115760000000, 0.059884240000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.940115760000000, 0.690115760000000, 0.059884240000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.440115760000000, 0.190115760000000, 0.559884240000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.940115760000000, 0.190115760000000, 0.559884240000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 15 coordinates: [ 0.440115760000000, 0.690115760000000, 0.559884240000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 16 coordinates: [ 0.940115760000000, 0.690115760000000, 0.559884240000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 17 coordinates: [ 0.059884240000000, 0.440115760000000, 0.190115760000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.559884240000000, 0.440115760000000, 0.190115760000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.059884240000000, 0.940115760000000, 0.190115760000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.559884240000000, 0.940115760000000, 0.190115760000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.059884240000000, 0.440115760000000, 0.690115760000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 22 coordinates: [ 0.559884240000000, 0.440115760000000, 0.690115760000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 23 coordinates: [ 0.059884240000000, 0.940115760000000, 0.690115760000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 24 coordinates: [ 0.559884240000000, 0.940115760000000, 0.690115760000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 25 coordinates: [ 0.309884240000000, 0.309884240000000, 0.309884240000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.809884240000000, 0.309884240000000, 0.309884240000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.309884240000000, 0.809884240000000, 0.309884240000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.809884240000000, 0.809884240000000, 0.309884240000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.309884240000000, 0.309884240000000, 0.809884240000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 30 coordinates: [ 0.809884240000000, 0.309884240000000, 0.809884240000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 31 coordinates: [ 0.309884240000000, 0.809884240000000, 0.809884240000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 32 coordinates: [ 0.809884240000000, 0.809884240000000, 0.809884240000000 ] mass: 32.065000 reduced_to: 25 - symbol: Co # 33 coordinates: [ 0.254447295000000, 0.245552705000000, 0.495552705000000 ] mass: 58.933195 reduced_to: 33 - symbol: Co # 34 coordinates: [ 0.754447295000000, 0.245552705000000, 0.495552705000000 ] mass: 58.933195 reduced_to: 33 - symbol: Co # 35 coordinates: [ 0.254447295000000, 0.745552705000000, 0.495552705000000 ] mass: 58.933195 reduced_to: 33 - symbol: Co # 36 coordinates: [ 0.754447295000000, 0.745552705000000, 0.495552705000000 ] mass: 58.933195 reduced_to: 33 - symbol: Co # 37 coordinates: [ 0.254447295000000, 0.245552705000000, 0.995552705000000 ] mass: 58.933195 reduced_to: 33 - symbol: Co # 38 coordinates: [ 0.754447295000000, 0.245552705000000, 0.995552705000000 ] mass: 58.933195 reduced_to: 33 - symbol: Co # 39 coordinates: [ 0.254447295000000, 0.745552705000000, 0.995552705000000 ] mass: 58.933195 reduced_to: 33 - symbol: Co # 40 coordinates: [ 0.754447295000000, 0.745552705000000, 0.995552705000000 ] mass: 58.933195 reduced_to: 33 - symbol: Co # 41 coordinates: [ 0.245552705000000, 0.495552705000000, 0.254447295000000 ] mass: 58.933195 reduced_to: 41 - symbol: Co # 42 coordinates: [ 0.745552705000000, 0.495552705000000, 0.254447295000000 ] mass: 58.933195 reduced_to: 41 - symbol: Co # 43 coordinates: [ 0.245552705000000, 0.995552705000000, 0.254447295000000 ] mass: 58.933195 reduced_to: 41 - symbol: Co # 44 coordinates: [ 0.745552705000000, 0.995552705000000, 0.254447295000000 ] mass: 58.933195 reduced_to: 41 - symbol: Co # 45 coordinates: [ 0.245552705000000, 0.495552705000000, 0.754447295000000 ] mass: 58.933195 reduced_to: 41 - symbol: Co # 46 coordinates: [ 0.745552705000000, 0.495552705000000, 0.754447295000000 ] mass: 58.933195 reduced_to: 41 - symbol: Co # 47 coordinates: [ 0.245552705000000, 0.995552705000000, 0.754447295000000 ] mass: 58.933195 reduced_to: 41 - symbol: Co # 48 coordinates: [ 0.745552705000000, 0.995552705000000, 0.754447295000000 ] mass: 58.933195 reduced_to: 41 - symbol: Co # 49 coordinates: [ 0.004447295000000, 0.004447295000000, 0.004447295000000 ] mass: 58.933195 reduced_to: 49 - symbol: Co # 50 coordinates: [ 0.504447295000000, 0.004447295000000, 0.004447295000000 ] mass: 58.933195 reduced_to: 49 - symbol: Co # 51 coordinates: [ 0.004447295000000, 0.504447295000000, 0.004447295000000 ] mass: 58.933195 reduced_to: 49 - symbol: Co # 52 coordinates: [ 0.504447295000000, 0.504447295000000, 0.004447295000000 ] mass: 58.933195 reduced_to: 49 - symbol: Co # 53 coordinates: [ 0.004447295000000, 0.004447295000000, 0.504447295000000 ] mass: 58.933195 reduced_to: 49 - symbol: Co # 54 coordinates: [ 0.504447295000000, 0.004447295000000, 0.504447295000000 ] mass: 58.933195 reduced_to: 49 - symbol: Co # 55 coordinates: [ 0.004447295000000, 0.504447295000000, 0.504447295000000 ] mass: 58.933195 reduced_to: 49 - symbol: Co # 56 coordinates: [ 0.504447295000000, 0.504447295000000, 0.504447295000000 ] mass: 58.933195 reduced_to: 49 - symbol: Co # 57 coordinates: [ 0.495552705000000, 0.254447295000000, 0.245552705000000 ] mass: 58.933195 reduced_to: 57 - symbol: Co # 58 coordinates: [ 0.995552705000000, 0.254447295000000, 0.245552705000000 ] mass: 58.933195 reduced_to: 57 - symbol: Co # 59 coordinates: [ 0.495552705000000, 0.754447295000000, 0.245552705000000 ] mass: 58.933195 reduced_to: 57 - symbol: Co # 60 coordinates: [ 0.995552705000000, 0.754447295000000, 0.245552705000000 ] mass: 58.933195 reduced_to: 57 - symbol: Co # 61 coordinates: [ 0.495552705000000, 0.254447295000000, 0.745552705000000 ] mass: 58.933195 reduced_to: 57 - symbol: Co # 62 coordinates: [ 0.995552705000000, 0.254447295000000, 0.745552705000000 ] mass: 58.933195 reduced_to: 57 - symbol: Co # 63 coordinates: [ 0.495552705000000, 0.754447295000000, 0.745552705000000 ] mass: 58.933195 reduced_to: 57 - symbol: Co # 64 coordinates: [ 0.995552705000000, 0.754447295000000, 0.745552705000000 ] mass: 58.933195 reduced_to: 57 - symbol: As # 65 coordinates: [ 0.311211020000000, 0.438788980000000, 0.061211020000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 66 coordinates: [ 0.811211020000000, 0.438788980000000, 0.061211020000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 67 coordinates: [ 0.311211020000000, 0.938788980000000, 0.061211020000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 68 coordinates: [ 0.811211020000000, 0.938788980000000, 0.061211020000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 69 coordinates: [ 0.311211020000000, 0.438788980000000, 0.561211020000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 70 coordinates: [ 0.811211020000000, 0.438788980000000, 0.561211020000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 71 coordinates: [ 0.311211020000000, 0.938788980000000, 0.561211020000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 72 coordinates: [ 0.811211020000000, 0.938788980000000, 0.561211020000000 ] mass: 74.921600 reduced_to: 65 - symbol: As # 73 coordinates: [ 0.061211020000000, 0.311211020000000, 0.438788980000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 74 coordinates: [ 0.561211020000000, 0.311211020000000, 0.438788980000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 75 coordinates: [ 0.061211020000000, 0.811211020000000, 0.438788980000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 76 coordinates: [ 0.561211020000000, 0.811211020000000, 0.438788980000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 77 coordinates: [ 0.061211020000000, 0.311211020000000, 0.938788980000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 78 coordinates: [ 0.561211020000000, 0.311211020000000, 0.938788980000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 79 coordinates: [ 0.061211020000000, 0.811211020000000, 0.938788980000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 80 coordinates: [ 0.561211020000000, 0.811211020000000, 0.938788980000000 ] mass: 74.921600 reduced_to: 73 - symbol: As # 81 coordinates: [ 0.188788980000000, 0.188788980000000, 0.188788980000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 82 coordinates: [ 0.688788980000000, 0.188788980000000, 0.188788980000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 83 coordinates: [ 0.188788980000000, 0.688788980000000, 0.188788980000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 84 coordinates: [ 0.688788980000000, 0.688788980000000, 0.188788980000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 85 coordinates: [ 0.188788980000000, 0.188788980000000, 0.688788980000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 86 coordinates: [ 0.688788980000000, 0.188788980000000, 0.688788980000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 87 coordinates: [ 0.188788980000000, 0.688788980000000, 0.688788980000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 88 coordinates: [ 0.688788980000000, 0.688788980000000, 0.688788980000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 89 coordinates: [ 0.438788980000000, 0.061211020000000, 0.311211020000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 90 coordinates: [ 0.938788980000000, 0.061211020000000, 0.311211020000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 91 coordinates: [ 0.438788980000000, 0.561211020000000, 0.311211020000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 92 coordinates: [ 0.938788980000000, 0.561211020000000, 0.311211020000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 93 coordinates: [ 0.438788980000000, 0.061211020000000, 0.811211020000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 94 coordinates: [ 0.938788980000000, 0.061211020000000, 0.811211020000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 95 coordinates: [ 0.438788980000000, 0.561211020000000, 0.811211020000000 ] mass: 74.921600 reduced_to: 89 - symbol: As # 96 coordinates: [ 0.938788980000000, 0.561211020000000, 0.811211020000000 ] mass: 74.921600 reduced_to: 89born_effective_charge:- # 1 (S) - [ 1.063410210000000, -0.314253720000000, -0.312417130000000 ] - [ 0.312417130000000, 1.063410210000000, -0.314253720000000 ] - [ 0.314253720000000, 0.312417130000000, 1.063410210000000 ]- # 2 (S) - [ 1.063410210000000, 0.314253720000000, 0.312417130000000 ] - [ -0.312417130000000, 1.063410210000000, -0.314253720000000 ] - [ -0.314253720000000, 0.312417130000000, 1.063410210000000 ]- # 3 (S) - [ 1.063410210000000, -0.314253720000000, 0.312417130000000 ] - [ 0.312417130000000, 1.063410210000000, 0.314253720000000 ] - [ -0.314253720000000, -0.312417130000000, 1.063410210000000 ]- # 4 (S) - [ 1.063410210000000, 0.314253720000000, -0.312417130000000 ] - [ -0.312417130000000, 1.063410210000000, 0.314253720000000 ] - [ 0.314253720000000, -0.312417130000000, 1.063410210000000 ]- # 5 (Co) - [ -4.551653580000000, 0.731860280000000, 0.335624040000000 ] - [ 0.335624040000000, -4.551653580000000, -0.731860280000000 ] - [ 0.731860280000000, -0.335624040000000, -4.551653580000000 ]- # 6 (Co) - [ -4.551653580000000, -0.731860280000000, 0.335624040000000 ] - [ -0.335624040000000, -4.551653580000000, 0.731860280000000 ] - [ 0.731860280000000, 0.335624040000000, -4.551653580000000 ]- # 7 (Co) - [ -4.551653580000000, -0.731860280000000, -0.335624040000000 ] - [ -0.335624040000000, -4.551653580000000, -0.731860280000000 ] - [ -0.731860280000000, -0.335624040000000, -4.551653580000000 ]- # 8 (Co) - [ -4.551653580000000, 0.731860280000000, -0.335624040000000 ] - [ 0.335624040000000, -4.551653580000000, 0.731860280000000 ] - [ -0.731860280000000, 0.335624040000000, -4.551653580000000 ]- # 9 (As) - [ 3.488243380000000, -0.097659680000000, 0.181907450000000 ] - [ -0.181907450000000, 3.488243380000000, -0.097659680000000 ] - [ 0.097659680000000, -0.181907450000000, 3.488243380000000 ]- # 10 (As) - [ 3.488243380000000, 0.097659680000000, -0.181907450000000 ] - [ 0.181907450000000, 3.488243380000000, -0.097659680000000 ] - [ -0.097659680000000, -0.181907450000000, 3.488243380000000 ]- # 11 (As) - [ 3.488243380000000, 0.097659680000000, 0.181907450000000 ] - [ 0.181907450000000, 3.488243380000000, 0.097659680000000 ] - [ 0.097659680000000, 0.181907450000000, 3.488243380000000 ]- # 12 (As) - [ 3.488243380000000, -0.097659680000000, -0.181907450000000 ] - [ -0.181907450000000, 3.488243380000000, 0.097659680000000 ] - [ -0.097659680000000, 0.181907450000000, 3.488243380000000 ]dielectric_constant: - [ 23.094667350000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 23.094667350000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 23.094667350000002 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1339587200000000, 0.0077962600000000, -0.0078796000000000 ] - [ 0.0000252400000000, 0.0005608000000000, -0.0002604100000000 ] - [ 0.0001840700000000, 0.0002827600000000, 0.0004607200000000 ] - [ -0.0002779800000000, 0.0000699800000000, 0.0000448400000000 ] - [ 0.0005874700000000, -0.0004121800000000, -0.0005387000000000 ] - [ -0.0002268000000000, 0.0001185500000000, -0.0000746600000000 ] - 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