# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/76806589-f017-4da3-8d2f-ef822615a5d9/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 Ca(SmS2)2 / I-42d (122) / materials id 36100](https://mdr.nims.go.jp/datasets/acf50a32-9f12-4b5f-9c75-751ded2dc805) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.177104900000000, 4.177104900000000, 4.194479440000000 ] # a - [ 4.177104900000000, -4.177104900000000, 4.194479440000000 ] # b - [ 4.177104900000000, 4.177104900000000, -4.194479440000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: S # 3 coordinates: [ 0.978583210000000, 0.377244230000000, 0.248641340000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.479941870000000, 0.378602890000000, 0.251358660000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.771416790000000, 0.520058130000000, 0.898661020000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.622755770000000, 0.871397110000000, 0.601338980000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.127244230000000, 0.228583210000000, 0.748641340000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.621397110000000, 0.872755770000000, 0.101338980000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.270058130000000, 0.021416790000000, 0.398661020000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.128602890000000, 0.729941870000000, 0.751358660000000 ] mass: 32.065000 - symbol: Sm # 11 coordinates: [ 0.502974700000000, 0.125000000000000, 0.877974700000000 ] mass: 150.360000 - symbol: Sm # 12 coordinates: [ 0.875000000000000, 0.752974700000000, 0.377974700000000 ] mass: 150.360000 - symbol: Sm # 13 coordinates: [ 0.247025300000000, 0.625000000000000, 0.122025300000000 ] mass: 150.360000 - symbol: Sm # 14 coordinates: [ 0.375000000000000, 0.497025300000000, 0.622025300000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.119700130106859, 0.119204303454638 ] # a* - [ 0.119700130106859, 0.000000000000000, 0.119204303454638 ] # b* - [ 0.119700130106859, 0.119700130106859, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.354209800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.354209800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.388958880000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.823651180000000, 0.424990160000000, 0.553593050000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.575009840000000, 0.676348820000000, 0.803593050000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.823651180000000, 0.075009840000000, 0.696406950000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.924990160000000, 0.676348820000000, 0.946406950000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.924990160000000, 0.823651180000000, 0.303593050000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.676348820000000, 0.424990160000000, 0.196406950000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.575009840000000, 0.823651180000000, 0.446406950000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.676348820000000, 0.075009840000000, 0.053593050000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.323651180000000, 0.924990160000000, 0.053593050000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 14 coordinates: [ 0.075009840000000, 0.176348820000000, 0.303593050000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 15 coordinates: [ 0.323651180000000, 0.575009840000000, 0.196406950000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 16 coordinates: [ 0.424990160000000, 0.176348820000000, 0.446406950000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 17 coordinates: [ 0.424990160000000, 0.323651180000000, 0.803593050000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 18 coordinates: [ 0.176348820000000, 0.924990160000000, 0.696406950000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 19 coordinates: [ 0.075009840000000, 0.323651180000000, 0.946406950000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 20 coordinates: [ 0.176348820000000, 0.575009840000000, 0.553593050000000 ] mass: 32.065000 reduced_to: 12 - symbol: Sm # 21 coordinates: [ 0.250000000000000, 0.627974700000000, 0.875000000000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 22 coordinates: [ 0.127974700000000, 0.250000000000000, 0.625000000000000 ] mass: 150.360000 reduced_to: 22 - symbol: Sm # 23 coordinates: [ 0.750000000000000, 0.372025300000000, 0.875000000000000 ] mass: 150.360000 reduced_to: 23 - symbol: Sm # 24 coordinates: [ 0.872025300000000, 0.750000000000000, 0.625000000000000 ] mass: 150.360000 reduced_to: 24 - symbol: Sm # 25 coordinates: [ 0.750000000000000, 0.127974700000000, 0.375000000000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 26 coordinates: [ 0.627974700000000, 0.750000000000000, 0.125000000000000 ] mass: 150.360000 reduced_to: 22 - symbol: Sm # 27 coordinates: [ 0.250000000000000, 0.872025300000000, 0.375000000000000 ] mass: 150.360000 reduced_to: 23 - symbol: Sm # 28 coordinates: [ 0.372025300000000, 0.250000000000000, 0.125000000000000 ] mass: 150.360000 reduced_to: 24supercell: lattice: - [ 16.708419599999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.708419599999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.388958880000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: S # 17 coordinates: [ 0.411825590000000, 0.212495080000000, 0.553593050000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.911825590000000, 0.212495080000000, 0.553593050000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.411825590000000, 0.712495080000000, 0.553593050000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.911825590000000, 0.712495080000000, 0.553593050000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.287504920000000, 0.338174410000000, 0.803593050000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.787504920000000, 0.338174410000000, 0.803593050000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.287504920000000, 0.838174410000000, 0.803593050000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.787504920000000, 0.838174410000000, 0.803593050000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.411825590000000, 0.037504920000000, 0.696406950000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.911825590000000, 0.037504920000000, 0.696406950000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.411825590000000, 0.537504920000000, 0.696406950000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.911825590000000, 0.537504920000000, 0.696406950000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.462495080000000, 0.338174410000000, 0.946406950000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.962495080000000, 0.338174410000000, 0.946406950000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.462495080000000, 0.838174410000000, 0.946406950000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.962495080000000, 0.838174410000000, 0.946406950000000 ] mass: 32.065000 reduced_to: 29 - 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symbol: S # 42 coordinates: [ 0.787504920000000, 0.411825590000000, 0.446406950000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.287504920000000, 0.911825590000000, 0.446406950000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.787504920000000, 0.911825590000000, 0.446406950000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.338174410000000, 0.037504920000000, 0.053593050000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.838174410000000, 0.037504920000000, 0.053593050000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.338174410000000, 0.537504920000000, 0.053593050000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.838174410000000, 0.537504920000000, 0.053593050000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.161825590000000, 0.462495080000000, 0.053593050000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 50 coordinates: [ 0.661825590000000, 0.462495080000000, 0.053593050000000 ] mass: 32.065000 reduced_to: 17 - 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symbol: S # 69 coordinates: [ 0.088174410000000, 0.462495080000000, 0.696406950000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 70 coordinates: [ 0.588174410000000, 0.462495080000000, 0.696406950000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 71 coordinates: [ 0.088174410000000, 0.962495080000000, 0.696406950000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 72 coordinates: [ 0.588174410000000, 0.962495080000000, 0.696406950000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 73 coordinates: [ 0.037504920000000, 0.161825590000000, 0.946406950000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 74 coordinates: [ 0.537504920000000, 0.161825590000000, 0.946406950000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 75 coordinates: [ 0.037504920000000, 0.661825590000000, 0.946406950000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 76 coordinates: [ 0.537504920000000, 0.661825590000000, 0.946406950000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 77 coordinates: [ 0.088174410000000, 0.287504920000000, 0.553593050000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 78 coordinates: [ 0.588174410000000, 0.287504920000000, 0.553593050000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 79 coordinates: [ 0.088174410000000, 0.787504920000000, 0.553593050000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 80 coordinates: [ 0.588174410000000, 0.787504920000000, 0.553593050000000 ] mass: 32.065000 reduced_to: 45 - symbol: Sm # 81 coordinates: [ 0.125000000000000, 0.313987350000000, 0.875000000000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 82 coordinates: [ 0.625000000000000, 0.313987350000000, 0.875000000000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 83 coordinates: [ 0.125000000000000, 0.813987350000000, 0.875000000000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 84 coordinates: [ 0.625000000000000, 0.813987350000000, 0.875000000000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 85 coordinates: [ 0.063987350000000, 0.125000000000000, 0.625000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 86 coordinates: [ 0.563987350000000, 0.125000000000000, 0.625000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 87 coordinates: [ 0.063987350000000, 0.625000000000000, 0.625000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 88 coordinates: [ 0.563987350000000, 0.625000000000000, 0.625000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 89 coordinates: [ 0.375000000000000, 0.186012650000000, 0.875000000000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 90 coordinates: [ 0.875000000000000, 0.186012650000000, 0.875000000000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 91 coordinates: [ 0.375000000000000, 0.686012650000000, 0.875000000000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 92 coordinates: [ 0.875000000000000, 0.686012650000000, 0.875000000000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 93 coordinates: [ 0.436012650000000, 0.375000000000000, 0.625000000000000 ] mass: 150.360000 reduced_to: 93 - symbol: Sm # 94 coordinates: [ 0.936012650000000, 0.375000000000000, 0.625000000000000 ] mass: 150.360000 reduced_to: 93 - symbol: Sm # 95 coordinates: [ 0.436012650000000, 0.875000000000000, 0.625000000000000 ] mass: 150.360000 reduced_to: 93 - symbol: Sm # 96 coordinates: [ 0.936012650000000, 0.875000000000000, 0.625000000000000 ] mass: 150.360000 reduced_to: 93 - symbol: Sm # 97 coordinates: [ 0.375000000000000, 0.063987350000000, 0.375000000000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 98 coordinates: [ 0.875000000000000, 0.063987350000000, 0.375000000000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 99 coordinates: [ 0.375000000000000, 0.563987350000000, 0.375000000000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 100 coordinates: [ 0.875000000000000, 0.563987350000000, 0.375000000000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 101 coordinates: [ 0.313987350000000, 0.375000000000000, 0.125000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 102 coordinates: [ 0.813987350000000, 0.375000000000000, 0.125000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 103 coordinates: [ 0.313987350000000, 0.875000000000000, 0.125000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 104 coordinates: [ 0.813987350000000, 0.875000000000000, 0.125000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 105 coordinates: [ 0.125000000000000, 0.436012650000000, 0.375000000000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 106 coordinates: [ 0.625000000000000, 0.436012650000000, 0.375000000000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 107 coordinates: [ 0.125000000000000, 0.936012650000000, 0.375000000000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 108 coordinates: [ 0.625000000000000, 0.936012650000000, 0.375000000000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 109 coordinates: [ 0.186012650000000, 0.125000000000000, 0.125000000000000 ] mass: 150.360000 reduced_to: 93 - symbol: Sm # 110 coordinates: [ 0.686012650000000, 0.125000000000000, 0.125000000000000 ] mass: 150.360000 reduced_to: 93 - symbol: Sm # 111 coordinates: [ 0.186012650000000, 0.625000000000000, 0.125000000000000 ] mass: 150.360000 reduced_to: 93 - symbol: Sm # 112 coordinates: [ 0.686012650000000, 0.625000000000000, 0.125000000000000 ] mass: 150.360000 reduced_to: 93born_effective_charge:- # 1 (Ca) - [ 2.510226780000000, -0.071010850000000, 0.000000000000000 ] - [ 0.071010850000000, 2.510226780000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.894786350000000 ]- # 2 (Ca) - [ 2.510226780000000, 0.071010850000000, -0.000000000000000 ] - [ -0.071010850000000, 2.510226780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.894786350000000 ]- # 3 (S) - [ -2.326195170000000, 0.147543260000000, 0.143301650000000 ] - [ 0.055367280000000, -3.050712950000000, -0.199347300000000 ] - [ 0.021229070000000, -0.343958270000000, -2.670058300000000 ]- # 4 (S) - [ -3.050712950000000, 0.055367280000000, 0.199347300000000 ] - [ 0.147543260000000, -2.326195170000000, -0.143301650000000 ] - [ 0.343958270000000, -0.021229070000000, -2.670058300000000 ]- # 5 (S) - [ -2.326195170000000, -0.147543260000000, -0.143301650000000 ] - [ -0.055367280000000, -3.050712950000000, -0.199347300000000 ] - [ -0.021229070000000, -0.343958270000000, -2.670058300000000 ]- # 6 (S) - [ -3.050712950000000, -0.055367280000000, 0.199347300000000 ] - 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