# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/683e12ab-090b-476c-888c-7b65be296dfd/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 CsGaS2 / C2/c (15) / materials id 5038](https://mdr.nims.go.jp/datasets/ee9fdb89-1c05-48e3-9f02-61f298f017ba) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.699821535000000, -6.017370205000000, -0.039334540000000 ] # a - [ 3.699821535000000, 6.017370205000000, -0.039334540000000 ] # b - [ -2.256419450000000, 0.000000000000000, 5.437299370000000 ] # c points: - symbol: S # 1 coordinates: [ 0.284931100000000, 0.080739820000000, 0.596334150000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.919260180000000, 0.715068900000000, 0.903665850000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.080739820000000, 0.284931100000000, 0.096334150000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.715068900000000, 0.919260180000000, 0.403665850000000 ] mass: 32.065000 - symbol: Ga # 5 coordinates: [ 0.003748730000000, 0.996251270000000, 0.250000000000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.996251270000000, 0.003748730000000, 0.750000000000000 ] mass: 69.723000 - symbol: Cs # 7 coordinates: [ 0.357622990000000, 0.642377010000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.642377010000000, 0.357622990000000, 0.250000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.135740533017566, -0.083092776905190, 0.056330828599236 ] # a* - [ 0.135740533017566, 0.083092776905190, 0.056330828599236 ] # b* - [ 0.001963949770748, 0.000000000000000, 0.184729849528506 ] # c*unit_cell: lattice: - [ 7.399643070000000, 0.000000000000000, -0.078669080000000 ] # a - [ 0.000000000000000, 12.034740409999999, 0.000000000000000 ] # b - [ -2.256419450000000, 0.000000000000000, 5.437299370000000 ] # c points: - symbol: S # 1 coordinates: [ 0.182835460000000, 0.897904360000000, 0.596334150000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.817164540000000, 0.897904360000000, 0.903665850000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.182835460000000, 0.102095640000000, 0.096334150000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.817164540000000, 0.102095640000000, 0.403665850000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.682835460000000, 0.397904360000000, 0.596334150000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.317164540000000, 0.397904360000000, 0.903665850000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 7 coordinates: [ 0.682835460000000, 0.602095640000000, 0.096334150000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 8 coordinates: [ 0.317164540000000, 0.602095640000000, 0.403665850000000 ] mass: 32.065000 reduced_to: 4 - symbol: Ga # 9 coordinates: [ 0.500000000000000, 0.496251270000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.500000000000000, 0.503748730000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 11 coordinates: [ 0.000000000000000, 0.996251270000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 12 coordinates: [ 0.000000000000000, 0.003748730000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 10 - symbol: Cs # 13 coordinates: [ 0.500000000000000, 0.142377010000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.857622990000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.642377010000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.000000000000000, 0.357622990000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 14supercell: lattice: - [ 14.799286140000000, 0.000000000000000, -0.157338160000000 ] # a - [ 0.000000000000000, 12.034740409999999, 0.000000000000000 ] # b - [ -6.769258350000000, 0.000000000000000, 16.311898110000001 ] # c points: - symbol: S # 1 coordinates: [ 0.091417730000000, 0.897904360000000, 0.198778050000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.591417730000000, 0.897904360000000, 0.198778050000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.091417730000000, 0.897904360000000, 0.532111383333333 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.591417730000000, 0.897904360000000, 0.532111383333333 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.091417730000000, 0.897904360000000, 0.865444716666667 ] mass: 32.065000 reduced_to: 1 - 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symbol: S # 42 coordinates: [ 0.841417730000000, 0.602095640000000, 0.698778050000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 43 coordinates: [ 0.158582270000000, 0.602095640000000, 0.134555283333333 ] mass: 32.065000 reduced_to: 19 - symbol: S # 44 coordinates: [ 0.658582270000000, 0.602095640000000, 0.134555283333333 ] mass: 32.065000 reduced_to: 19 - symbol: S # 45 coordinates: [ 0.158582270000000, 0.602095640000000, 0.467888616666667 ] mass: 32.065000 reduced_to: 19 - symbol: S # 46 coordinates: [ 0.658582270000000, 0.602095640000000, 0.467888616666667 ] mass: 32.065000 reduced_to: 19 - symbol: S # 47 coordinates: [ 0.158582270000000, 0.602095640000000, 0.801221950000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 48 coordinates: [ 0.658582270000000, 0.602095640000000, 0.801221950000000 ] mass: 32.065000 reduced_to: 19 - symbol: Ga # 49 coordinates: [ 0.250000000000000, 0.496251270000000, 0.083333333333333 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 50 coordinates: [ 0.750000000000000, 0.496251270000000, 0.083333333333333 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 51 coordinates: [ 0.250000000000000, 0.496251270000000, 0.416666666666667 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 52 coordinates: [ 0.750000000000000, 0.496251270000000, 0.416666666666667 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 53 coordinates: [ 0.250000000000000, 0.496251270000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 54 coordinates: [ 0.750000000000000, 0.496251270000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 55 coordinates: [ 0.250000000000000, 0.503748730000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 56 coordinates: [ 0.750000000000000, 0.503748730000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 57 coordinates: [ 0.250000000000000, 0.503748730000000, 0.583333333333333 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 58 coordinates: [ 0.750000000000000, 0.503748730000000, 0.583333333333333 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 59 coordinates: [ 0.250000000000000, 0.503748730000000, 0.916666666666667 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 60 coordinates: [ 0.750000000000000, 0.503748730000000, 0.916666666666667 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 61 coordinates: [ 0.000000000000000, 0.996251270000000, 0.083333333333333 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 62 coordinates: [ 0.500000000000000, 0.996251270000000, 0.083333333333333 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 63 coordinates: [ 0.000000000000000, 0.996251270000000, 0.416666666666667 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 64 coordinates: [ 0.500000000000000, 0.996251270000000, 0.416666666666667 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 65 coordinates: [ 0.000000000000000, 0.996251270000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 66 coordinates: [ 0.500000000000000, 0.996251270000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 67 coordinates: [ 0.000000000000000, 0.003748730000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 68 coordinates: [ 0.500000000000000, 0.003748730000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 69 coordinates: [ 0.000000000000000, 0.003748730000000, 0.583333333333333 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 70 coordinates: [ 0.500000000000000, 0.003748730000000, 0.583333333333333 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 71 coordinates: [ 0.000000000000000, 0.003748730000000, 0.916666666666667 ] mass: 69.723000 reduced_to: 55 - symbol: Ga # 72 coordinates: [ 0.500000000000000, 0.003748730000000, 0.916666666666667 ] mass: 69.723000 reduced_to: 55 - symbol: Cs # 73 coordinates: [ 0.250000000000000, 0.142377010000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.750000000000000, 0.142377010000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.250000000000000, 0.142377010000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 76 coordinates: [ 0.750000000000000, 0.142377010000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 77 coordinates: [ 0.250000000000000, 0.142377010000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 78 coordinates: [ 0.750000000000000, 0.142377010000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 79 coordinates: [ 0.250000000000000, 0.857622990000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 80 coordinates: [ 0.750000000000000, 0.857622990000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 81 coordinates: [ 0.250000000000000, 0.857622990000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 82 coordinates: [ 0.750000000000000, 0.857622990000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 83 coordinates: [ 0.250000000000000, 0.857622990000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 84 coordinates: [ 0.750000000000000, 0.857622990000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 85 coordinates: [ 0.000000000000000, 0.642377010000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 86 coordinates: [ 0.500000000000000, 0.642377010000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 87 coordinates: [ 0.000000000000000, 0.642377010000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 88 coordinates: [ 0.500000000000000, 0.642377010000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 89 coordinates: [ 0.000000000000000, 0.642377010000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 90 coordinates: [ 0.500000000000000, 0.642377010000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 91 coordinates: [ 0.000000000000000, 0.357622990000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 92 coordinates: [ 0.500000000000000, 0.357622990000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 93 coordinates: [ 0.000000000000000, 0.357622990000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 94 coordinates: [ 0.500000000000000, 0.357622990000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 95 coordinates: [ 0.000000000000000, 0.357622990000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 96 coordinates: [ 0.500000000000000, 0.357622990000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 79born_effective_charge:- # 1 (S) - [ -1.599402450000000, 0.343599320000000, 0.344273590000000 ] - [ 0.301036360000000, -1.329723870000000, 0.244898890000000 ] - [ 0.345027740000000, 0.245560770000000, -2.286381520000000 ]- # 2 (S) - [ -1.599402450000000, -0.343599320000000, 0.344273590000000 ] - [ -0.301036360000000, -1.329723870000000, -0.244898890000000 ] - [ 0.345027740000000, -0.245560770000000, -2.286381520000000 ]- # 3 (S) - [ -1.599402450000000, -0.343599320000000, 0.344273590000000 ] - [ -0.301036360000000, -1.329723870000000, -0.244898890000000 ] - [ 0.345027740000000, -0.245560770000000, -2.286381520000000 ]- # 4 (S) - [ -1.599402450000000, 0.343599320000000, 0.344273590000000 ] - [ 0.301036360000000, -1.329723870000000, 0.244898890000000 ] - [ 0.345027740000000, 0.245560770000000, -2.286381520000000 ]- # 5 (Ga) - [ 1.779827960000000, -0.000000000000000, -0.683972570000000 ] - [ 0.000000000000000, 1.250485770000000, -0.000000000000000 ] - [ -0.646813110000000, 0.000000000000000, 3.244151470000000 ]- # 6 (Ga) - [ 1.779827960000000, -0.000000000000000, -0.683972570000000 ] - [ 0.000000000000000, 1.250485770000000, -0.000000000000000 ] - [ -0.646813110000000, 0.000000000000000, 3.244151470000001 ]- # 7 (Cs) - [ 1.418976940000000, -0.000000000000000, -0.004574600000000 ] - [ 0.000000000000000, 1.408961960000000, 0.000000000000000 ] - [ -0.043242370000000, 0.000000000000000, 1.328611580000000 ]- # 8 (Cs) - [ 1.418976940000000, -0.000000000000000, -0.004574600000000 ] - [ 0.000000000000000, 1.408961960000000, 0.000000000000000 ] - [ -0.043242370000000, 0.000000000000000, 1.328611580000000 ]dielectric_constant: - [ 3.826379440000000, 0.000000000000000, -0.327889410000000 ] - [ 0.000000000000000, 3.597301850000000, 0.000000000000000 ] - [ -0.327887980000000, 0.000000000000000, 4.420290830000000 ]displacements:- atom: 1 displacement: [ 0.0099994349071788, 0.0000000000000000, -0.0001063086877605 ] forces: - 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