# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/02fd7c69-cc37-4dba-990e-0008bfa1a73c/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 CsGaS3 / P2_1/c (14) / materials id 562726](https://mdr.nims.go.jp/datasets/427e6571-5a98-4df5-b414-e2c25cd2f6dd) ## 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_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.540401900000000, 0.000000000000000, -0.054218290000000 ] # a - [ 0.000000000000000, 12.352257679999999, 0.000000000000000 ] # b - [ -1.971110750000000, 0.000000000000000, 6.101502820000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.252045560000000, 0.915813640000000, 0.280912720000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.252045560000000, 0.584186360000000, 0.780912720000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.747954440000000, 0.415813640000000, 0.219087280000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.747954440000000, 0.084186360000000, 0.719087280000000 ] mass: 132.905452 - symbol: Ga # 5 coordinates: [ 0.807515750000000, 0.772081470000000, 0.350876870000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.192484250000000, 0.272081470000000, 0.149123130000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.807515750000000, 0.727918530000000, 0.850876870000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.192484250000000, 0.227918530000000, 0.649123130000000 ] mass: 69.723000 - symbol: S # 9 coordinates: [ 0.018170770000000, 0.326915360000000, 0.811860180000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.018170770000000, 0.173084640000000, 0.311860180000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.551092040000000, 0.672666730000000, 0.356518020000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.688252650000000, 0.581433910000000, 0.634510300000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.311747350000000, 0.418566090000000, 0.365489700000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.688252650000000, 0.918566090000000, 0.134510300000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.551092040000000, 0.827333270000000, 0.856518020000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.448907960000000, 0.172666730000000, 0.143481980000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.981829230000000, 0.826915360000000, 0.688139820000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.981829230000000, 0.673084640000000, 0.188139820000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.448907960000000, 0.327333270000000, 0.643481980000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.311747350000000, 0.081433910000000, 0.865489700000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.132927700001954, 0.000000000000000, 0.042942734958308 ] # a* - [ 0.000000000000000, 0.080956860349435, 0.000000000000000 ] # b* - [ 0.001181202861058, 0.000000000000000, 0.164275640154070 ] # c*unit_cell: lattice: - [ 7.540401900000000, 0.000000000000000, -0.054218290000000 ] # a - [ 0.000000000000000, 12.352257679999999, 0.000000000000000 ] # b - [ -1.971110750000000, 0.000000000000000, 6.101502820000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.252045560000000, 0.915813640000000, 0.280912720000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.252045560000000, 0.584186360000000, 0.780912720000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.747954440000000, 0.415813640000000, 0.219087280000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.747954440000000, 0.084186360000000, 0.719087280000000 ] mass: 132.905452 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.807515750000000, 0.772081470000000, 0.350876870000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.192484250000000, 0.272081470000000, 0.149123130000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.807515750000000, 0.727918530000000, 0.850876870000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.192484250000000, 0.227918530000000, 0.649123130000000 ] mass: 69.723000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.018170770000000, 0.326915360000000, 0.811860180000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.018170770000000, 0.173084640000000, 0.311860180000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.551092040000000, 0.672666730000000, 0.356518020000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.688252650000000, 0.581433910000000, 0.634510300000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.311747350000000, 0.418566090000000, 0.365489700000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.688252650000000, 0.918566090000000, 0.134510300000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.551092040000000, 0.827333270000000, 0.856518020000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.448907960000000, 0.172666730000000, 0.143481980000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.981829230000000, 0.826915360000000, 0.688139820000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.981829230000000, 0.673084640000000, 0.188139820000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.448907960000000, 0.327333270000000, 0.643481980000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.311747350000000, 0.081433910000000, 0.865489700000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 15.080803800000000, 0.000000000000000, -0.108436580000000 ] # a - [ 0.000000000000000, 12.352257679999999, 0.000000000000000 ] # b - [ -3.942221500000000, 0.000000000000000, 12.203005640000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.126022780000000, 0.915813640000000, 0.140456360000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.626022780000000, 0.915813640000000, 0.140456360000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.126022780000000, 0.915813640000000, 0.640456360000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.626022780000000, 0.915813640000000, 0.640456360000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.126022780000000, 0.584186360000000, 0.390456360000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.626022780000000, 0.584186360000000, 0.390456360000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.126022780000000, 0.584186360000000, 0.890456360000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.626022780000000, 0.584186360000000, 0.890456360000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.373977220000000, 0.415813640000000, 0.109543640000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.873977220000000, 0.415813640000000, 0.109543640000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.373977220000000, 0.415813640000000, 0.609543640000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.873977220000000, 0.415813640000000, 0.609543640000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.373977220000000, 0.084186360000000, 0.359543640000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.873977220000000, 0.084186360000000, 0.359543640000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.373977220000000, 0.084186360000000, 0.859543640000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.873977220000000, 0.084186360000000, 0.859543640000000 ] mass: 132.905452 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.403757875000000, 0.772081470000000, 0.175438435000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.903757875000000, 0.772081470000000, 0.175438435000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.403757875000000, 0.772081470000000, 0.675438435000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.903757875000000, 0.772081470000000, 0.675438435000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.096242125000000, 0.272081470000000, 0.074561565000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.596242125000000, 0.272081470000000, 0.074561565000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.096242125000000, 0.272081470000000, 0.574561565000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.596242125000000, 0.272081470000000, 0.574561565000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 25 coordinates: [ 0.403757875000000, 0.727918530000000, 0.425438435000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.903757875000000, 0.727918530000000, 0.425438435000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.403757875000000, 0.727918530000000, 0.925438435000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.903757875000000, 0.727918530000000, 0.925438435000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.096242125000000, 0.227918530000000, 0.324561565000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.596242125000000, 0.227918530000000, 0.324561565000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.096242125000000, 0.227918530000000, 0.824561565000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 32 coordinates: [ 0.596242125000000, 0.227918530000000, 0.824561565000000 ] mass: 69.723000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.009085385000000, 0.326915360000000, 0.405930090000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.509085385000000, 0.326915360000000, 0.405930090000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.009085385000000, 0.326915360000000, 0.905930090000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.509085385000000, 0.326915360000000, 0.905930090000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.009085385000000, 0.173084640000000, 0.155930090000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.509085385000000, 0.173084640000000, 0.155930090000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.009085385000000, 0.173084640000000, 0.655930090000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.509085385000000, 0.173084640000000, 0.655930090000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.275546020000000, 0.672666730000000, 0.178259010000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.775546020000000, 0.672666730000000, 0.178259010000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.275546020000000, 0.672666730000000, 0.678259010000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.775546020000000, 0.672666730000000, 0.678259010000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.344126325000000, 0.581433910000000, 0.317255150000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.844126325000000, 0.581433910000000, 0.317255150000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.344126325000000, 0.581433910000000, 0.817255150000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.844126325000000, 0.581433910000000, 0.817255150000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.155873675000000, 0.418566090000000, 0.182744850000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.655873675000000, 0.418566090000000, 0.182744850000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.155873675000000, 0.418566090000000, 0.682744850000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.655873675000000, 0.418566090000000, 0.682744850000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.344126325000000, 0.918566090000000, 0.067255150000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.844126325000000, 0.918566090000000, 0.067255150000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.344126325000000, 0.918566090000000, 0.567255150000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.844126325000000, 0.918566090000000, 0.567255150000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.275546020000000, 0.827333270000000, 0.428259010000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.775546020000000, 0.827333270000000, 0.428259010000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.275546020000000, 0.827333270000000, 0.928259010000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.775546020000000, 0.827333270000000, 0.928259010000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.224453980000000, 0.172666730000000, 0.071740990000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.724453980000000, 0.172666730000000, 0.071740990000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.224453980000000, 0.172666730000000, 0.571740990000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.724453980000000, 0.172666730000000, 0.571740990000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.490914615000000, 0.826915360000000, 0.344069910000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.990914615000000, 0.826915360000000, 0.344069910000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.490914615000000, 0.826915360000000, 0.844069910000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.990914615000000, 0.826915360000000, 0.844069910000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.490914615000000, 0.673084640000000, 0.094069910000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.990914615000000, 0.673084640000000, 0.094069910000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.490914615000000, 0.673084640000000, 0.594069910000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.990914615000000, 0.673084640000000, 0.594069910000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.224453980000000, 0.327333270000000, 0.321740990000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.724453980000000, 0.327333270000000, 0.321740990000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.224453980000000, 0.327333270000000, 0.821740990000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.724453980000000, 0.327333270000000, 0.821740990000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.155873675000000, 0.081433910000000, 0.432744850000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.655873675000000, 0.081433910000000, 0.432744850000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.155873675000000, 0.081433910000000, 0.932744850000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.655873675000000, 0.081433910000000, 0.932744850000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Cs) - [ 1.443066850000000, 0.082350650000000, -0.027521990000000 ] - [ 0.067789810000000, 1.508636860000000, -0.072271000000000 ] - [ -0.023978210000000, -0.064608350000000, 1.362863540000000 ]- # 2 (Cs) - [ 1.443066850000000, -0.082350650000000, -0.027521990000000 ] - [ -0.067789810000000, 1.508636860000000, 0.072271000000000 ] - [ -0.023978210000000, 0.064608350000000, 1.362863540000000 ]- # 3 (Cs) - [ 1.443066850000000, -0.082350650000000, -0.027521990000000 ] - [ -0.067789810000000, 1.508636860000000, 0.072271000000000 ] - [ -0.023978210000000, 0.064608350000000, 1.362863540000000 ]- # 4 (Cs) - [ 1.443066850000000, 0.082350650000000, -0.027521990000000 ] - [ 0.067789810000000, 1.508636860000000, -0.072271000000000 ] - [ -0.023978210000000, -0.064608350000000, 1.362863540000000 ]- # 5 (Ga) - [ 1.771877350000000, -0.116537270000000, -0.327194150000000 ] - [ 0.108852930000000, 1.639435120000000, -0.056851830000000 ] - [ -0.746469580000000, -0.111453990000000, 2.912292280000000 ]- # 6 (Ga) - [ 1.771877350000000, 0.116537270000000, -0.327194150000000 ] - [ -0.108852930000000, 1.639435120000000, 0.056851830000000 ] - [ -0.746469580000000, 0.111453990000000, 2.912292280000000 ]- # 7 (Ga) - [ 1.771877350000000, 0.116537270000000, -0.327194150000000 ] - [ -0.108852930000000, 1.639435120000000, 0.056851830000000 ] - [ -0.746469580000000, 0.111453990000000, 2.912292280000000 ]- # 8 (Ga) - [ 1.771877350000000, -0.116537270000000, -0.327194150000000 ] - [ 0.108852930000000, 1.639435120000000, -0.056851830000000 ] - [ -0.746469580000000, -0.111453990000000, 2.912292280000000 ]- # 9 (S) - [ -1.438734690000000, 0.321865540000000, 0.317271320000000 ] - [ 0.198958040000000, -1.291999710000000, 0.021591340000000 ] - [ 0.393025760000000, -0.000433660000000, -2.414198760000000 ]- # 10 (S) - [ -1.438734690000000, -0.321865540000000, 0.317271320000000 ] - [ -0.198958040000000, -1.291999710000000, -0.021591340000000 ] - [ 0.393025760000000, 0.000433660000000, -2.414198760000000 ]- # 11 (S) - [ -1.066667440000000, -0.134522840000000, -0.089818420000000 ] - [ -0.222394920000000, -0.852308480000000, -0.183830370000000 ] - [ 0.289688390000000, -0.004741970000000, -0.827642200000000 ]- # 12 (S) - [ -0.709542070000000, -0.083452180000000, 0.127263230000000 ] - [ -0.099887020000000, -1.003763800000000, -0.302421010000000 ] - [ 0.087733640000000, -0.407275550000000, -1.033314850000000 ]- # 13 (S) - [ -0.709542070000000, -0.083452180000000, 0.127263230000000 ] - [ -0.099887020000000, -1.003763800000000, -0.302421010000000 ] - [ 0.087733640000000, -0.407275550000000, -1.033314850000000 ]- # 14 (S) - [ -0.709542070000000, 0.083452180000000, 0.127263230000000 ] - [ 0.099887020000000, -1.003763800000000, 0.302421010000000 ] - [ 0.087733640000000, 0.407275550000000, -1.033314850000000 ]- # 15 (S) - [ -1.066667440000000, 0.134522840000000, -0.089818420000000 ] - [ 0.222394920000000, -0.852308480000000, 0.183830370000000 ] - [ 0.289688390000000, 0.004741970000000, -0.827642200000000 ]- # 16 (S) - 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