# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/81cf48b6-6f8a-4a4f-a495-5fcd903fee05/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 CsReCl4 / Ama2 (40) / materials id 567702](https://mdr.nims.go.jp/datasets/77908384-ee5b-4cf1-b9ea-781d2ede21ac) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Ama2" number: 40 Hall_symbol: "A 2 -2a"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.670729359999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.018460390000000, 7.000119330000000 ] # b - [ 0.000000000000000, -7.018460390000000, 7.000119330000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.442874810000000, 0.804720370000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.301375990000000, 0.483137870000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.750000000000000, 0.483137870000000, 0.301375990000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.000388250000000, 0.000388250000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.804720370000000, 0.442874810000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.000388250000000, 0.000388250000000 ] mass: 132.905452 - symbol: Re # 7 coordinates: [ 0.364966690000000, 0.447191650000000, 0.014742670000000 ] mass: 186.207000 - symbol: Re # 8 coordinates: [ 0.635033310000000, 0.014742670000000, 0.447191650000000 ] mass: 186.207000 - symbol: Re # 9 coordinates: [ 0.750000000000000, 0.917881440000000, 0.637880740000000 ] mass: 186.207000 - symbol: Re # 10 coordinates: [ 0.864966690000000, 0.014742670000000, 0.447191650000000 ] mass: 186.207000 - symbol: Re # 11 coordinates: [ 0.250000000000000, 0.637880740000000, 0.917881440000000 ] mass: 186.207000 - symbol: Re # 12 coordinates: [ 0.135033310000000, 0.447191650000000, 0.014742670000000 ] mass: 186.207000 - symbol: Cl # 13 coordinates: [ 0.899566330000000, 0.230198400000000, 0.530714620000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.250000000000000, 0.570776180000000, 0.695128300000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.601852420000000, 0.820040150000000, 0.324760250000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.926375870000000, 0.333268320000000, 0.068384740000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.975295160000000, 0.919749960000000, 0.636004620000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.750000000000000, 0.103548310000000, 0.779246090000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.399566330000000, 0.530714620000000, 0.230198400000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.426375870000000, 0.068384740000000, 0.333268320000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.398147580000000, 0.324760250000000, 0.820040150000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.750000000000000, 0.695128300000000, 0.570776180000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.475295160000000, 0.636004620000000, 0.919749960000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.750000000000000, 0.109665400000000, 0.261635880000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.024704840000000, 0.636004620000000, 0.919749960000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.100433670000000, 0.530714620000000, 0.230198400000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.524704840000000, 0.919749960000000, 0.636004620000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.750000000000000, 0.803418140000000, 0.869223300000000 ] mass: 35.453000 - symbol: Cl # 29 coordinates: [ 0.573624130000000, 0.333268320000000, 0.068384740000000 ] mass: 35.453000 - symbol: Cl # 30 coordinates: [ 0.898147580000000, 0.820040150000000, 0.324760250000000 ] mass: 35.453000 - symbol: Cl # 31 coordinates: [ 0.250000000000000, 0.779246090000000, 0.103548310000000 ] mass: 35.453000 - symbol: Cl # 32 coordinates: [ 0.101852420000000, 0.324760250000000, 0.820040150000000 ] mass: 35.453000 - symbol: Cl # 33 coordinates: [ 0.600433670000000, 0.230198400000000, 0.530714620000000 ] mass: 35.453000 - symbol: Cl # 34 coordinates: [ 0.073624130000000, 0.068384740000000, 0.333268320000000 ] mass: 35.453000 - symbol: Cl # 35 coordinates: [ 0.250000000000000, 0.261635880000000, 0.109665400000000 ] mass: 35.453000 - symbol: Cl # 36 coordinates: [ 0.250000000000000, 0.869223300000000, 0.803418140000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.093714306329291, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.071240695567992, 0.071427353796267 ] # b* - [ 0.000000000000000, -0.071240695567992, 0.071427353796267 ] # c*unit_cell: lattice: - [ 10.670729359999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.036920780000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.000238660000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.319077220000000, 0.123797590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.409119060000000, 0.892256930000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.750000000000000, 0.590880940000000, 0.892256930000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500388250000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.680922780000000, 0.123797590000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500388250000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.819077220000000, 0.623797590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.250000000000000, 0.909119060000000, 0.392256930000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 9 coordinates: [ 0.750000000000000, 0.090880940000000, 0.392256930000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000388250000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 11 coordinates: [ 0.250000000000000, 0.180922780000000, 0.623797590000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000388250000000 ] mass: 132.905452 reduced_to: 6 - symbol: Re # 13 coordinates: [ 0.364966690000000, 0.716224490000000, 0.730967160000000 ] mass: 186.207000 reduced_to: 13 - symbol: Re # 14 coordinates: [ 0.635033310000000, 0.283775510000000, 0.730967160000000 ] mass: 186.207000 reduced_to: 14 - symbol: Re # 15 coordinates: [ 0.750000000000000, 0.640000350000000, 0.277881090000000 ] mass: 186.207000 reduced_to: 15 - symbol: Re # 16 coordinates: [ 0.864966690000000, 0.283775510000000, 0.730967160000000 ] mass: 186.207000 reduced_to: 16 - symbol: Re # 17 coordinates: [ 0.250000000000000, 0.359999650000000, 0.277881090000000 ] mass: 186.207000 reduced_to: 17 - symbol: Re # 18 coordinates: [ 0.135033310000000, 0.716224490000000, 0.730967160000000 ] mass: 186.207000 reduced_to: 18 - symbol: Re # 19 coordinates: [ 0.364966690000000, 0.216224490000000, 0.230967160000000 ] mass: 186.207000 reduced_to: 13 - symbol: Re # 20 coordinates: [ 0.635033310000000, 0.783775510000000, 0.230967160000000 ] mass: 186.207000 reduced_to: 14 - symbol: Re # 21 coordinates: [ 0.750000000000000, 0.140000350000000, 0.777881090000000 ] mass: 186.207000 reduced_to: 15 - symbol: Re # 22 coordinates: [ 0.864966690000000, 0.783775510000000, 0.230967160000000 ] mass: 186.207000 reduced_to: 16 - symbol: Re # 23 coordinates: [ 0.250000000000000, 0.859999650000000, 0.777881090000000 ] mass: 186.207000 reduced_to: 17 - symbol: Re # 24 coordinates: [ 0.135033310000000, 0.216224490000000, 0.230967160000000 ] mass: 186.207000 reduced_to: 18 - symbol: Cl # 25 coordinates: [ 0.899566330000000, 0.349741890000000, 0.880456510000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.250000000000000, 0.437823940000000, 0.132952240000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.601852420000000, 0.747639950000000, 0.072400200000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.926375870000000, 0.632441790000000, 0.700826530000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.975295160000000, 0.641872670000000, 0.277877290000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.750000000000000, 0.162151110000000, 0.941397200000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.399566330000000, 0.650258110000000, 0.880456510000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.426375870000000, 0.367558210000000, 0.700826530000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.398147580000000, 0.252360050000000, 0.072400200000000 ] mass: 35.453000 reduced_to: 33 - 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symbol: Cl # 43 coordinates: [ 0.250000000000000, 0.837848890000000, 0.941397200000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.101852420000000, 0.252360050000000, 0.072400200000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 45 coordinates: [ 0.600433670000000, 0.349741890000000, 0.880456510000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.073624130000000, 0.367558210000000, 0.700826530000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 47 coordinates: [ 0.250000000000000, 0.575985240000000, 0.685650640000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.250000000000000, 0.532902580000000, 0.336320720000000 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 49 coordinates: [ 0.899566330000000, 0.849741890000000, 0.380456510000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 50 coordinates: [ 0.250000000000000, 0.937823940000000, 0.632952240000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 51 coordinates: [ 0.601852420000000, 0.247639950000000, 0.572400200000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 52 coordinates: [ 0.926375870000000, 0.132441790000000, 0.200826530000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 53 coordinates: [ 0.975295160000000, 0.141872670000000, 0.777877290000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 54 coordinates: [ 0.750000000000000, 0.662151110000000, 0.441397200000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 55 coordinates: [ 0.399566330000000, 0.150258110000000, 0.380456510000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 56 coordinates: [ 0.426375870000000, 0.867558210000000, 0.200826530000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 57 coordinates: [ 0.398147580000000, 0.752360050000000, 0.572400200000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 58 coordinates: [ 0.750000000000000, 0.062176060000000, 0.632952240000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 59 coordinates: [ 0.475295160000000, 0.858127330000000, 0.777877290000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 60 coordinates: [ 0.750000000000000, 0.924014760000000, 0.185650640000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 61 coordinates: [ 0.024704840000000, 0.858127330000000, 0.777877290000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 62 coordinates: [ 0.100433670000000, 0.150258110000000, 0.380456510000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 63 coordinates: [ 0.524704840000000, 0.141872670000000, 0.777877290000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 64 coordinates: [ 0.750000000000000, 0.967097420000000, 0.836320720000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 65 coordinates: [ 0.573624130000000, 0.132441790000000, 0.200826530000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 66 coordinates: [ 0.898147580000000, 0.247639950000000, 0.572400200000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 67 coordinates: [ 0.250000000000000, 0.337848890000000, 0.441397200000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 68 coordinates: [ 0.101852420000000, 0.752360050000000, 0.572400200000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 69 coordinates: [ 0.600433670000000, 0.849741890000000, 0.380456510000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 70 coordinates: [ 0.073624130000000, 0.867558210000000, 0.200826530000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 71 coordinates: [ 0.250000000000000, 0.075985240000000, 0.185650640000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 72 coordinates: [ 0.250000000000000, 0.032902580000000, 0.836320720000000 ] mass: 35.453000 reduced_to: 48supercell: lattice: - [ 21.341458719999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.036920780000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.000238660000001 ] # c points: - symbol: Cs # 1 coordinates: [ 0.375000000000000, 0.319077220000000, 0.123797590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.875000000000000, 0.319077220000000, 0.123797590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.125000000000000, 0.409119060000000, 0.892256930000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.625000000000000, 0.409119060000000, 0.892256930000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.375000000000000, 0.590880940000000, 0.892256930000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.875000000000000, 0.590880940000000, 0.892256930000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500388250000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500388250000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.125000000000000, 0.680922780000000, 0.123797590000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.625000000000000, 0.680922780000000, 0.123797590000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500388250000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500388250000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.375000000000000, 0.819077220000000, 0.623797590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.875000000000000, 0.819077220000000, 0.623797590000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.125000000000000, 0.909119060000000, 0.392256930000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 16 coordinates: [ 0.625000000000000, 0.909119060000000, 0.392256930000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 17 coordinates: [ 0.375000000000000, 0.090880940000000, 0.392256930000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 18 coordinates: [ 0.875000000000000, 0.090880940000000, 0.392256930000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000388250000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000388250000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 21 coordinates: [ 0.125000000000000, 0.180922780000000, 0.623797590000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 22 coordinates: [ 0.625000000000000, 0.180922780000000, 0.623797590000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 23 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000388250000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 24 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000388250000000 ] mass: 132.905452 reduced_to: 11 - symbol: Re # 25 coordinates: [ 0.182483345000000, 0.716224490000000, 0.730967160000000 ] mass: 186.207000 reduced_to: 25 - symbol: Re # 26 coordinates: [ 0.682483345000000, 0.716224490000000, 0.730967160000000 ] mass: 186.207000 reduced_to: 25 - symbol: Re # 27 coordinates: [ 0.317516655000000, 0.283775510000000, 0.730967160000000 ] mass: 186.207000 reduced_to: 27 - symbol: Re # 28 coordinates: [ 0.817516655000000, 0.283775510000000, 0.730967160000000 ] mass: 186.207000 reduced_to: 27 - symbol: Re # 29 coordinates: [ 0.375000000000000, 0.640000350000000, 0.277881090000000 ] mass: 186.207000 reduced_to: 29 - symbol: Re # 30 coordinates: [ 0.875000000000000, 0.640000350000000, 0.277881090000000 ] mass: 186.207000 reduced_to: 29 - symbol: Re # 31 coordinates: [ 0.432483345000000, 0.283775510000000, 0.730967160000000 ] mass: 186.207000 reduced_to: 31 - symbol: Re # 32 coordinates: [ 0.932483345000000, 0.283775510000000, 0.730967160000000 ] mass: 186.207000 reduced_to: 31 - symbol: Re # 33 coordinates: [ 0.125000000000000, 0.359999650000000, 0.277881090000000 ] mass: 186.207000 reduced_to: 33 - symbol: Re # 34 coordinates: [ 0.625000000000000, 0.359999650000000, 0.277881090000000 ] mass: 186.207000 reduced_to: 33 - symbol: Re # 35 coordinates: [ 0.067516655000000, 0.716224490000000, 0.730967160000000 ] mass: 186.207000 reduced_to: 35 - symbol: Re # 36 coordinates: [ 0.567516655000000, 0.716224490000000, 0.730967160000000 ] mass: 186.207000 reduced_to: 35 - symbol: Re # 37 coordinates: [ 0.182483345000000, 0.216224490000000, 0.230967160000000 ] mass: 186.207000 reduced_to: 25 - symbol: Re # 38 coordinates: [ 0.682483345000000, 0.216224490000000, 0.230967160000000 ] mass: 186.207000 reduced_to: 25 - symbol: Re # 39 coordinates: [ 0.317516655000000, 0.783775510000000, 0.230967160000000 ] mass: 186.207000 reduced_to: 27 - symbol: Re # 40 coordinates: [ 0.817516655000000, 0.783775510000000, 0.230967160000000 ] mass: 186.207000 reduced_to: 27 - 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