# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/df0f0b2a-5899-4259-852f-eaa6a11012d9/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 KSb / P2_1/c (14) / materials id 1536](https://mdr.nims.go.jp/datasets/bb24beb9-dca5-4c07-858e-aa429a3ba21a) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.165810770000000, 0.000000000000000, -0.005696620000000 ] # a - [ 0.000000000000000, 6.976080380000000, 0.000000000000000 ] # b - 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[ 7.165810770000000, 0.000000000000000, -0.005696620000000 ] # a - [ 0.000000000000000, 6.976080380000000, 0.000000000000000 ] # b - [ -5.654942220000000, 0.000000000000000, 12.107349790000001 ] # c points: - symbol: K # 1 coordinates: [ 0.780140290000000, 0.399757980000000, 0.669261560000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.219859710000000, 0.899757980000000, 0.830738440000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.219859710000000, 0.600242020000000, 0.330738440000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.780140290000000, 0.100242020000000, 0.169261560000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.758866420000000, 0.666876980000000, 0.966852650000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.241133580000000, 0.166876980000000, 0.533147350000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.241133580000000, 0.333123020000000, 0.033147350000000 ] mass: 39.098300 reduced_to: 7 - 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[ 14.331621540000000, 0.000000000000000, -0.011393240000000 ] # a - [ 0.000000000000000, 13.952160760000000, 0.000000000000000 ] # b - [ -11.309884439999999, 0.000000000000000, 24.214699580000001 ] # c points: - symbol: K # 1 coordinates: [ 0.390070145000000, 0.199878990000000, 0.334630780000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.890070145000000, 0.199878990000000, 0.334630780000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.390070145000000, 0.699878990000000, 0.334630780000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.890070145000000, 0.699878990000000, 0.334630780000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.390070145000000, 0.199878990000000, 0.834630780000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.890070145000000, 0.199878990000000, 0.834630780000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.390070145000000, 0.699878990000000, 0.834630780000000 ] mass: 39.098300 reduced_to: 1 - 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symbol: Sb # 107 coordinates: [ 0.159270400000000, 0.833284220000000, 0.311122880000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 108 coordinates: [ 0.659270400000000, 0.833284220000000, 0.311122880000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 109 coordinates: [ 0.159270400000000, 0.333284220000000, 0.811122880000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 110 coordinates: [ 0.659270400000000, 0.333284220000000, 0.811122880000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 111 coordinates: [ 0.159270400000000, 0.833284220000000, 0.811122880000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 112 coordinates: [ 0.659270400000000, 0.833284220000000, 0.811122880000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 113 coordinates: [ 0.159270400000000, 0.416715780000000, 0.061122880000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 114 coordinates: [ 0.659270400000000, 0.416715780000000, 0.061122880000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 115 coordinates: [ 0.159270400000000, 0.916715780000000, 0.061122880000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 116 coordinates: [ 0.659270400000000, 0.916715780000000, 0.061122880000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 117 coordinates: [ 0.159270400000000, 0.416715780000000, 0.561122880000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 118 coordinates: [ 0.659270400000000, 0.416715780000000, 0.561122880000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 119 coordinates: [ 0.159270400000000, 0.916715780000000, 0.561122880000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 120 coordinates: [ 0.659270400000000, 0.916715780000000, 0.561122880000000 ] mass: 121.760000 reduced_to: 113 - symbol: Sb # 121 coordinates: [ 0.340729600000000, 0.166715780000000, 0.188877120000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 122 coordinates: [ 0.840729600000000, 0.166715780000000, 0.188877120000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 123 coordinates: [ 0.340729600000000, 0.666715780000000, 0.188877120000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 124 coordinates: [ 0.840729600000000, 0.666715780000000, 0.188877120000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 125 coordinates: [ 0.340729600000000, 0.166715780000000, 0.688877120000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 126 coordinates: [ 0.840729600000000, 0.166715780000000, 0.688877120000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 127 coordinates: [ 0.340729600000000, 0.666715780000000, 0.688877120000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 128 coordinates: [ 0.840729600000000, 0.666715780000000, 0.688877120000000 ] mass: 121.760000 reduced_to: 121born_effective_charge:- # 1 (K) - [ 1.269473470000000, 0.029691730000000, -0.005215250000000 ] - [ -0.021124540000000, 1.112848710000000, -0.041786420000000 ] - [ -0.170677560000000, 0.128835070000000, 0.903085260000000 ]- # 2 (K) - [ 1.269473470000000, -0.029691730000000, -0.005215250000000 ] - [ 0.021124540000000, 1.112848710000000, 0.041786420000000 ] - [ -0.170677560000000, -0.128835070000000, 0.903085260000000 ]- # 3 (K) - [ 1.269473470000000, 0.029691730000000, -0.005215250000000 ] - [ -0.021124540000000, 1.112848710000000, -0.041786420000000 ] - [ -0.170677560000000, 0.128835070000000, 0.903085260000000 ]- # 4 (K) - [ 1.269473470000000, -0.029691730000000, -0.005215250000000 ] - [ 0.021124540000000, 1.112848710000000, 0.041786420000000 ] - [ -0.170677560000000, -0.128835070000000, 0.903085260000000 ]- # 5 (K) - [ 0.979987330000000, -0.000965620000000, -0.048372650000000 ] - [ 0.143409560000000, 1.244654210000000, -0.119501240000000 ] - [ 0.064888910000000, 0.101639580000000, 1.310283400000000 ]- # 6 (K) - [ 0.979987330000000, 0.000965620000000, -0.048372650000000 ] - [ -0.143409560000000, 1.244654210000000, 0.119501240000000 ] - [ 0.064888910000000, -0.101639580000000, 1.310283400000000 ]- # 7 (K) - [ 0.979987330000000, -0.000965620000000, -0.048372650000000 ] - [ 0.143409560000000, 1.244654210000000, -0.119501240000000 ] - [ 0.064888910000000, 0.101639580000000, 1.310283400000000 ]- # 8 (K) - [ 0.979987330000000, 0.000965620000000, -0.048372650000000 ] - [ -0.143409560000000, 1.244654210000000, 0.119501240000000 ] - [ 0.064888910000000, -0.101639580000000, 1.310283400000000 ]- # 9 (Sb) - [ -1.408759900000000, 0.388194010000000, 0.176943730000000 ] - [ 0.207243270000000, -1.144927040000000, 0.076831690000000 ] - [ 0.279515710000000, 0.577667050000000, -0.865882290000000 ]- # 10 (Sb) - [ -1.408759900000000, -0.388194010000000, 0.176943730000000 ] - [ -0.207243270000000, -1.144927040000000, -0.076831690000000 ] - [ 0.279515710000000, -0.577667050000000, -0.865882290000000 ]- # 11 (Sb) - [ -1.408759900000000, 0.388194010000000, 0.176943730000000 ] - [ 0.207243270000000, -1.144927040000000, 0.076831690000000 ] - [ 0.279515710000000, 0.577667050000000, -0.865882290000000 ]- # 12 (Sb) - [ -1.408759900000000, -0.388194010000000, 0.176943730000000 ] - [ -0.207243270000000, -1.144927040000000, -0.076831690000000 ] - [ 0.279515710000000, -0.577667050000000, -0.865882290000000 ]- # 13 (Sb) - [ -0.840700910000000, -0.474491110000000, -0.123355840000000 ] - [ -0.206883460000000, -1.212575880000000, 0.049402940000000 ] - [ -0.173727060000000, 0.262469300000000, -1.347486370000000 ]- # 14 (Sb) - [ -0.840700910000000, 0.474491110000000, -0.123355840000000 ] - [ 0.206883460000000, -1.212575880000000, -0.049402940000000 ] - [ -0.173727060000000, -0.262469300000000, -1.347486370000000 ]- # 15 (Sb) - [ -0.840700910000000, -0.474491110000000, -0.123355840000000 ] - [ -0.206883460000000, -1.212575880000000, 0.049402940000000 ] - [ -0.173727060000000, 0.262469300000000, -1.347486370000000 ]- # 16 (Sb) - [ -0.840700910000000, 0.474491110000000, -0.123355840000000 ] - [ 0.206883460000000, -1.212575880000000, -0.049402940000000 ] - [ -0.173727060000000, -0.262469300000000, -1.347486370000000 ]dielectric_constant: - [ 8.063681640000000, 0.000000000000000, 0.388207930000000 ] - [ 0.000000000000000, 12.581322460000001, 0.000000000000000 ] - 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