# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/45fca6d9-1076-4ece-856c-dc688bb44f1b/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 CsGaH4 / P4_2/nmc (137) / materials id 984550](https://mdr.nims.go.jp/datasets/20169f8f-0bec-4b94-bb57-2bc85814fff1) ## 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: "P4_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.379206270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.379206270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.560164310000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Ga # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: H # 5 coordinates: [ 0.000000000000000, 0.758052130000000, 0.878442380000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.000000000000000, 0.241947870000000, 0.878442380000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.758052130000000, 0.000000000000000, 0.121557620000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.241947870000000, 0.000000000000000, 0.121557620000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.258052130000000, 0.500000000000000, 0.378442380000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.741947870000000, 0.500000000000000, 0.378442380000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.258052130000000, 0.621557620000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.500000000000000, 0.741947870000000, 0.621557620000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.185901032569997, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.185901032569997, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.132272257453092 ] # c*unit_cell: lattice: - [ 5.379206270000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.379206270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.560164310000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.000000000000000, 0.758052130000000, 0.878442380000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.000000000000000, 0.241947870000000, 0.878442380000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.758052130000000, 0.000000000000000, 0.121557620000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.241947870000000, 0.000000000000000, 0.121557620000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.258052130000000, 0.500000000000000, 0.378442380000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.741947870000000, 0.500000000000000, 0.378442380000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.258052130000000, 0.621557620000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.500000000000000, 0.741947870000000, 0.621557620000000 ] mass: 1.007940 reduced_to: 12supercell: lattice: - [ 10.758412540000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.758412540000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.120328620000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Ga # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.000000000000000, 0.379026065000000, 0.439221190000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.500000000000000, 0.379026065000000, 0.439221190000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.000000000000000, 0.879026065000000, 0.439221190000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.500000000000000, 0.879026065000000, 0.439221190000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.000000000000000, 0.379026065000000, 0.939221190000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 38 coordinates: [ 0.500000000000000, 0.379026065000000, 0.939221190000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 39 coordinates: [ 0.000000000000000, 0.879026065000000, 0.939221190000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 40 coordinates: [ 0.500000000000000, 0.879026065000000, 0.939221190000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 41 coordinates: [ 0.000000000000000, 0.120973935000000, 0.439221190000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.500000000000000, 0.120973935000000, 0.439221190000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.000000000000000, 0.620973935000000, 0.439221190000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.500000000000000, 0.620973935000000, 0.439221190000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.000000000000000, 0.120973935000000, 0.939221190000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 46 coordinates: [ 0.500000000000000, 0.120973935000000, 0.939221190000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 47 coordinates: [ 0.000000000000000, 0.620973935000000, 0.939221190000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 48 coordinates: [ 0.500000000000000, 0.620973935000000, 0.939221190000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 49 coordinates: [ 0.379026065000000, 0.000000000000000, 0.060778810000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.879026065000000, 0.000000000000000, 0.060778810000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.379026065000000, 0.500000000000000, 0.060778810000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.879026065000000, 0.500000000000000, 0.060778810000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.379026065000000, 0.000000000000000, 0.560778810000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.879026065000000, 0.000000000000000, 0.560778810000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.379026065000000, 0.500000000000000, 0.560778810000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 56 coordinates: [ 0.879026065000000, 0.500000000000000, 0.560778810000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.120973935000000, 0.000000000000000, 0.060778810000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.620973935000000, 0.000000000000000, 0.060778810000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.120973935000000, 0.500000000000000, 0.060778810000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.620973935000000, 0.500000000000000, 0.060778810000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.120973935000000, 0.000000000000000, 0.560778810000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 62 coordinates: [ 0.620973935000000, 0.000000000000000, 0.560778810000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 63 coordinates: [ 0.120973935000000, 0.500000000000000, 0.560778810000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 64 coordinates: [ 0.620973935000000, 0.500000000000000, 0.560778810000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 65 coordinates: [ 0.129026065000000, 0.250000000000000, 0.189221190000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.629026065000000, 0.250000000000000, 0.189221190000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.129026065000000, 0.750000000000000, 0.189221190000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.629026065000000, 0.750000000000000, 0.189221190000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.129026065000000, 0.250000000000000, 0.689221190000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 70 coordinates: [ 0.629026065000000, 0.250000000000000, 0.689221190000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 71 coordinates: [ 0.129026065000000, 0.750000000000000, 0.689221190000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 72 coordinates: [ 0.629026065000000, 0.750000000000000, 0.689221190000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 73 coordinates: [ 0.370973935000000, 0.250000000000000, 0.189221190000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.870973935000000, 0.250000000000000, 0.189221190000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.370973935000000, 0.750000000000000, 0.189221190000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.870973935000000, 0.750000000000000, 0.189221190000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.370973935000000, 0.250000000000000, 0.689221190000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 78 coordinates: [ 0.870973935000000, 0.250000000000000, 0.689221190000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 79 coordinates: [ 0.370973935000000, 0.750000000000000, 0.689221190000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 80 coordinates: [ 0.870973935000000, 0.750000000000000, 0.689221190000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 81 coordinates: [ 0.250000000000000, 0.129026065000000, 0.310778810000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 82 coordinates: [ 0.750000000000000, 0.129026065000000, 0.310778810000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 83 coordinates: [ 0.250000000000000, 0.629026065000000, 0.310778810000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 84 coordinates: [ 0.750000000000000, 0.629026065000000, 0.310778810000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 85 coordinates: [ 0.250000000000000, 0.129026065000000, 0.810778810000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 86 coordinates: [ 0.750000000000000, 0.129026065000000, 0.810778810000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 87 coordinates: [ 0.250000000000000, 0.629026065000000, 0.810778810000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 88 coordinates: [ 0.750000000000000, 0.629026065000000, 0.810778810000000 ] mass: 1.007940 reduced_to: 81 - symbol: H # 89 coordinates: [ 0.250000000000000, 0.370973935000000, 0.310778810000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 90 coordinates: [ 0.750000000000000, 0.370973935000000, 0.310778810000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 91 coordinates: [ 0.250000000000000, 0.870973935000000, 0.310778810000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 92 coordinates: [ 0.750000000000000, 0.870973935000000, 0.310778810000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 93 coordinates: [ 0.250000000000000, 0.370973935000000, 0.810778810000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 94 coordinates: [ 0.750000000000000, 0.370973935000000, 0.810778810000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 95 coordinates: [ 0.250000000000000, 0.870973935000000, 0.810778810000000 ] mass: 1.007940 reduced_to: 89 - symbol: H # 96 coordinates: [ 0.750000000000000, 0.870973935000000, 0.810778810000000 ] mass: 1.007940 reduced_to: 89born_effective_charge:- # 1 (Cs) - [ 1.208191110000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.208191110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.204054920000000 ]- # 2 (Cs) - [ 1.208191110000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.208191110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.204054920000000 ]- # 3 (Ga) - [ 1.061194880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.061194880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.041390390000000 ]- # 4 (Ga) - [ 1.061194880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.061194880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.041390390000000 ]- # 5 (H) - [ -0.454091670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.680601330000000, -0.174490920000000 ] - [ 0.000000000000000, -0.152061480000000, -0.561361330000000 ]- # 6 (H) - [ -0.454091670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.680601330000000, 0.174490920000000 ] - [ 0.000000000000000, 0.152061480000000, -0.561361330000000 ]- # 7 (H) - [ -0.680601330000000, 0.000000000000000, 0.174490920000000 ] - [ 0.000000000000000, -0.454091670000000, 0.000000000000000 ] - [ 0.152061480000000, 0.000000000000000, -0.561361330000000 ]- # 8 (H) - [ -0.680601330000000, 0.000000000000000, -0.174490920000000 ] - [ 0.000000000000000, -0.454091670000000, 0.000000000000000 ] - [ -0.152061480000000, 0.000000000000000, -0.561361330000000 ]- # 9 (H) - [ -0.680601330000000, 0.000000000000000, -0.174490920000000 ] - [ 0.000000000000000, -0.454091670000000, 0.000000000000000 ] - [ -0.152061480000000, 0.000000000000000, -0.561361330000000 ]- # 10 (H) - [ -0.680601330000000, 0.000000000000000, 0.174490920000000 ] - [ 0.000000000000000, -0.454091670000000, 0.000000000000000 ] - [ 0.152061480000000, 0.000000000000000, -0.561361330000000 ]- # 11 (H) - [ -0.454091670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.680601330000000, 0.174490920000000 ] - 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