# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c07efe69-a475-44a8-86e2-2e7f64dd1d4b/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 XeF4 / P2_1/c (14) / materials id 23185](https://mdr.nims.go.jp/datasets/a6290549-3ab3-48a1-8a95-35f79c378b91) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.139519790000000, 0.000000000000000, 0.010226570000000 ] # a - [ 0.000000000000000, 5.776612750000000, 0.000000000000000 ] # b - 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symbol: F # 92 coordinates: [ 0.477678843333333, 0.175014600000000, 0.827541240000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 93 coordinates: [ 0.811012176666667, 0.175014600000000, 0.827541240000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 94 coordinates: [ 0.144345510000000, 0.675014600000000, 0.827541240000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 95 coordinates: [ 0.477678843333333, 0.675014600000000, 0.827541240000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 96 coordinates: [ 0.811012176666667, 0.675014600000000, 0.827541240000000 ] mass: 18.998403 reduced_to: 85 - symbol: Xe # 97 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 131.293000 reduced_to: 97 - symbol: Xe # 98 coordinates: [ 0.333333333333333, 0.250000000000000, 0.250000000000000 ] mass: 131.293000 reduced_to: 97 - symbol: Xe # 99 coordinates: [ 0.666666666666667, 0.250000000000000, 0.250000000000000 ] mass: 131.293000 reduced_to: 97 - symbol: Xe # 100 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 131.293000 reduced_to: 97 - symbol: Xe # 101 coordinates: [ 0.333333333333333, 0.750000000000000, 0.250000000000000 ] mass: 131.293000 reduced_to: 97 - symbol: Xe # 102 coordinates: [ 0.666666666666667, 0.750000000000000, 0.250000000000000 ] mass: 131.293000 reduced_to: 97 - symbol: Xe # 103 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 131.293000 reduced_to: 97 - symbol: Xe # 104 coordinates: [ 0.333333333333333, 0.250000000000000, 0.750000000000000 ] mass: 131.293000 reduced_to: 97 - symbol: Xe # 105 coordinates: [ 0.666666666666667, 0.250000000000000, 0.750000000000000 ] mass: 131.293000 reduced_to: 97 - symbol: Xe # 106 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 131.293000 reduced_to: 97 - symbol: Xe # 107 coordinates: [ 0.333333333333333, 0.750000000000000, 0.750000000000000 ] mass: 131.293000 reduced_to: 97 - symbol: Xe # 108 coordinates: [ 0.666666666666667, 0.750000000000000, 0.750000000000000 ] mass: 131.293000 reduced_to: 97 - symbol: Xe # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 131.293000 reduced_to: 109 - symbol: Xe # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 131.293000 reduced_to: 109 - symbol: Xe # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 131.293000 reduced_to: 109 - symbol: Xe # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 131.293000 reduced_to: 109 - symbol: Xe # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 131.293000 reduced_to: 109 - symbol: Xe # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 131.293000 reduced_to: 109 - symbol: Xe # 115 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 131.293000 reduced_to: 109 - symbol: Xe # 116 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 131.293000 reduced_to: 109 - symbol: Xe # 117 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 131.293000 reduced_to: 109 - symbol: Xe # 118 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 131.293000 reduced_to: 109 - symbol: Xe # 119 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 131.293000 reduced_to: 109 - symbol: Xe # 120 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 131.293000 reduced_to: 109born_effective_charge:- # 1 (F) - [ -1.248306650000000, 0.453222840000000, -0.513345500000000 ] - [ 0.457120780000000, -0.647005130000000, 0.265576780000000 ] - [ -0.533500660000000, 0.277587320000000, -0.665930140000000 ]- # 2 (F) - [ -1.248306650000000, -0.453222840000000, -0.513345500000000 ] - [ -0.457120780000000, -0.647005130000000, -0.265576780000000 ] - [ -0.533500660000000, -0.277587320000000, -0.665930140000000 ]- # 3 (F) - [ -0.719580330000000, 0.011058520000000, 0.622361460000000 ] - [ -0.066333930000000, -0.523381880000000, 0.160069000000000 ] - [ 0.627648590000000, 0.169160850000000, -1.455424980000000 ]- # 4 (F) - [ -0.719580330000000, -0.011058520000000, 0.622361460000000 ] - [ 0.066333930000000, -0.523381880000000, -0.160069000000000 ] - [ 0.627648590000000, -0.169160850000000, -1.455424980000000 ]- # 5 (F) - [ -0.719580330000000, 0.011058520000000, 0.622361460000000 ] - [ -0.066333930000000, -0.523381880000000, 0.160069000000000 ] - [ 0.627648590000000, 0.169160850000000, -1.455424980000000 ]- # 6 (F) - [ -0.719580330000000, -0.011058520000000, 0.622361460000000 ] - [ 0.066333930000000, -0.523381880000000, -0.160069000000000 ] - [ 0.627648590000000, -0.169160850000000, -1.455424980000000 ]- # 7 (F) - [ -1.248306650000000, -0.453222840000000, -0.513345500000000 ] - [ -0.457120780000000, -0.647005130000000, -0.265576780000000 ] - [ -0.533500660000000, -0.277587320000000, -0.665930140000000 ]- # 8 (F) - [ -1.248306650000000, 0.453222840000000, -0.513345500000000 ] - [ 0.457120780000000, -0.647005130000000, 0.265576780000000 ] - [ -0.533500660000000, 0.277587320000000, -0.665930140000000 ]- # 9 (Xe) - 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