# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1510c53a-8af9-4f56-bc1d-c6cdf7c9b287/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 CsAsF4 / P2_1 (4) / materials id 5707](https://mdr.nims.go.jp/datasets/d1db023c-6441-4835-97b1-b41d00a064e7) ## 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" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.638610800000000, 0.000000000000000, -0.040402510000000 ] # a - [ 0.000000000000000, 4.723286410000000, 0.000000000000000 ] # b - 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symbol: As # 10 coordinates: [ 0.151805700000000, 0.688424230000000, 0.188710480000000 ] mass: 74.921600 - symbol: Cs # 11 coordinates: [ 0.315137270000000, 0.697266390000000, 0.716220890000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.684862730000000, 0.197266390000000, 0.283779110000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.151025018768102, 0.000000000000000, 0.064261370497078 ] # a* - [ 0.000000000000000, 0.211716993888584, 0.000000000000000 ] # b* - [ 0.000774668314442, 0.000000000000000, 0.127287176927223 ] # c*unit_cell: lattice: - [ 6.638610800000000, 0.000000000000000, -0.040402510000000 ] # a - [ 0.000000000000000, 4.723286410000000, 0.000000000000000 ] # b - [ -3.351525570000000, 0.000000000000000, 7.876648260000000 ] # c points: - symbol: F # 1 coordinates: [ 0.009715080000000, 0.202545200000000, 0.666365390000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.990284920000000, 0.702545200000000, 0.333634610000000 ] mass: 18.998403 reduced_to: 2 - 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symbol: As # 115 coordinates: [ 0.075902850000000, 0.229474743333333, 0.594355240000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 116 coordinates: [ 0.575902850000000, 0.229474743333333, 0.594355240000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 117 coordinates: [ 0.075902850000000, 0.562808076666667, 0.594355240000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 118 coordinates: [ 0.575902850000000, 0.562808076666667, 0.594355240000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 119 coordinates: [ 0.075902850000000, 0.896141410000000, 0.594355240000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 120 coordinates: [ 0.575902850000000, 0.896141410000000, 0.594355240000000 ] mass: 74.921600 reduced_to: 109 - symbol: Cs # 121 coordinates: [ 0.157568635000000, 0.232422130000000, 0.358110445000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 122 coordinates: [ 0.657568635000000, 0.232422130000000, 0.358110445000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 123 coordinates: [ 0.157568635000000, 0.565755463333333, 0.358110445000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 124 coordinates: [ 0.657568635000000, 0.565755463333333, 0.358110445000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 125 coordinates: [ 0.157568635000000, 0.899088796666667, 0.358110445000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 126 coordinates: [ 0.657568635000000, 0.899088796666667, 0.358110445000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 127 coordinates: [ 0.157568635000000, 0.232422130000000, 0.858110445000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 128 coordinates: [ 0.657568635000000, 0.232422130000000, 0.858110445000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 129 coordinates: [ 0.157568635000000, 0.565755463333333, 0.858110445000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 130 coordinates: [ 0.657568635000000, 0.565755463333333, 0.858110445000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 131 coordinates: [ 0.157568635000000, 0.899088796666667, 0.858110445000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 132 coordinates: [ 0.657568635000000, 0.899088796666667, 0.858110445000000 ] mass: 132.905452 reduced_to: 121 - symbol: Cs # 133 coordinates: [ 0.342431365000000, 0.065755463333333, 0.141889555000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 134 coordinates: [ 0.842431365000000, 0.065755463333333, 0.141889555000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 135 coordinates: [ 0.342431365000000, 0.399088796666667, 0.141889555000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 136 coordinates: [ 0.842431365000000, 0.399088796666667, 0.141889555000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 137 coordinates: [ 0.342431365000000, 0.732422130000000, 0.141889555000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 138 coordinates: [ 0.842431365000000, 0.732422130000000, 0.141889555000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 139 coordinates: [ 0.342431365000000, 0.065755463333333, 0.641889555000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 140 coordinates: [ 0.842431365000000, 0.065755463333333, 0.641889555000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 141 coordinates: [ 0.342431365000000, 0.399088796666667, 0.641889555000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 142 coordinates: [ 0.842431365000000, 0.399088796666667, 0.641889555000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 143 coordinates: [ 0.342431365000000, 0.732422130000000, 0.641889555000000 ] mass: 132.905452 reduced_to: 133 - symbol: Cs # 144 coordinates: [ 0.842431365000000, 0.732422130000000, 0.641889555000000 ] mass: 132.905452 reduced_to: 133born_effective_charge:- # 1 (F) - [ -1.576799460000000, -0.100381050000000, 0.742108500000000 ] - [ -0.013689760000000, -0.697302410000000, 0.037849950000000 ] - [ 0.617742660000000, 0.097035000000000, -1.222238050000000 ]- # 2 (F) - [ -1.576799460000000, 0.100381050000000, 0.742108500000000 ] - [ 0.013689760000000, -0.697302410000000, -0.037849950000000 ] - [ 0.617742660000000, -0.097035000000000, -1.222238050000000 ]- # 3 (F) - 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