# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/376e10a1-7c96-411d-9a57-91122fe74692/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 LiZnPS4 / I-4 (82) / materials id 11175](https://mdr.nims.go.jp/datasets/7eb962cd-c9fe-4981-b137-3192146f1954) ## 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: "I-4" number: 82 Hall_symbol: "I -4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.862348415000000, 2.862348415000000, 4.445461205000000 ] # a - [ 2.862348415000000, -2.862348415000000, 4.445461205000000 ] # b - [ 2.862348415000000, 2.862348415000000, -4.445461205000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: P # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 30.973762 - symbol: S # 3 coordinates: [ 0.922456380000000, 0.862517960000000, 0.513823840000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.591367460000000, 0.077543620000000, 0.940061580000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.137482040000000, 0.651305880000000, 0.059938420000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.348694120000000, 0.408632540000000, 0.486176160000000 ] mass: 32.065000 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.174681739434575, 0.112474269134916 ] # a* - [ 0.174681739434575, 0.000000000000000, 0.112474269134916 ] # b* - [ 0.174681739434575, 0.174681739434575, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.724696830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.724696830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.890922410000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 3 - symbol: S # 5 coordinates: [ 0.226942710000000, 0.286881130000000, 0.635575250000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.213118870000000, 0.726942710000000, 0.864424750000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.786881130000000, 0.273057290000000, 0.864424750000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.773057290000000, 0.713118870000000, 0.635575250000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.726942710000000, 0.786881130000000, 0.135575250000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 10 coordinates: [ 0.713118870000000, 0.226942710000000, 0.364424750000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 11 coordinates: [ 0.286881130000000, 0.773057290000000, 0.364424750000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 12 coordinates: [ 0.273057290000000, 0.213118870000000, 0.135575250000000 ] mass: 32.065000 reduced_to: 8 - symbol: Zn # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 13supercell: lattice: - [ 11.449393660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.449393660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.781844820000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: P # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 17 - 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symbol: S # 90 coordinates: [ 0.636528645000000, 0.106559435000000, 0.067787625000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 91 coordinates: [ 0.136528645000000, 0.606559435000000, 0.067787625000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 92 coordinates: [ 0.636528645000000, 0.606559435000000, 0.067787625000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 93 coordinates: [ 0.136528645000000, 0.106559435000000, 0.567787625000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 94 coordinates: [ 0.636528645000000, 0.106559435000000, 0.567787625000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 95 coordinates: [ 0.136528645000000, 0.606559435000000, 0.567787625000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 96 coordinates: [ 0.636528645000000, 0.606559435000000, 0.567787625000000 ] mass: 32.065000 reduced_to: 57 - symbol: Zn # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 97born_effective_charge:- # 1 (Li) - [ 1.109908460000000, -0.231741440000000, 0.000000000000000 ] - [ 0.231741440000000, 1.109908460000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.011016410000000 ]- # 2 (P) - [ 2.920298820000000, -0.844096510000000, 0.000000000000000 ] - [ 0.844096510000000, 2.920298820000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.674995510000000 ]- # 3 (S) - [ -1.654721560000000, 0.273197130000000, 0.519181480000000 ] - [ -0.001556780000000, -1.361742940000000, -0.320734530000000 ] - [ 0.558528320000000, -0.438190880000000, -1.439397950000000 ]- # 4 (S) - [ -1.361742940000000, 0.001556780000000, -0.320734530000000 ] - [ -0.273197130000000, -1.654721560000000, -0.519181480000000 ] - [ -0.438190880000000, -0.558528320000000, -1.439397950000000 ]- # 5 (S) - [ -1.361742940000000, 0.001556780000000, 0.320734530000000 ] - [ -0.273197130000000, -1.654721560000000, 0.519181480000000 ] - [ 0.438190880000000, 0.558528320000000, -1.439397950000000 ]- # 6 (S) - [ -1.654721560000000, 0.273197130000000, -0.519181480000000 ] - [ -0.001556780000000, -1.361742940000000, 0.320734530000000 ] - [ -0.558528320000000, 0.438190880000000, -1.439397950000000 ]- # 7 (Zn) - [ 2.002721710000000, 0.526330130000000, -0.000000000000000 ] - [ -0.526330130000000, 2.002721710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.071579870000000 ]dielectric_constant: - [ 5.010822560000000, -0.000001260000000, 0.000000000000000 ] - [ 0.000001260000000, 5.010822560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.121634300000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0330051400000000, 0.0000009900000000, 0.0001278700000000 ] - [ 0.0005691500000000, -0.0001578300000000, 0.0000008200000000 ] - [ -0.0002015300000000, 0.0001570000000000, -0.0000003100000000 ] - [ 0.0002460400000000, -0.0000004100000000, -0.0000000300000000 ] - [ -0.0000252000000000, -0.0000003400000000, 0.0000001000000000 ] - [ 0.0000126800000000, 0.0000021800000000, 0.0000002300000000 ] - [ -0.0000361400000000, -0.0000030400000000, 0.0000000400000000 ] - [ 0.0000247600000000, -0.0000004300000000, 0.0000001200000000 ] - [ 0.0001355600000000, 0.0001808700000000, -0.0001887100000000 ] - [ 0.0000379300000000, -0.0001817700000000, 0.0003400400000000 ] - [ 0.0000387000000000, -0.0001816000000000, -0.0003397600000000 ] - 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