# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5ed35027-9876-4652-a499-6a8c1d86ed2c/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 K3W2Cl9 / P6_3/m (176) / materials id 27506](https://mdr.nims.go.jp/datasets/12b8675a-da1b-411d-8f38-560004c993f1) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.244919350000000, -0.000000040000000, 0.000000000000000 ] # a - [ -3.622459640000000, 6.274284230000000, 0.000000000000000 ] # b - 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symbol: W # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.824126470000000 ] mass: 183.840000 reduced_to: 109born_effective_charge:- # 1 (Cl) - [ -0.590507730000000, 0.168094730000000, 0.126029270000000 ] - [ 0.188840930000000, -1.150557470000000, -0.445346630000000 ] - [ 0.227053510000000, -0.729018740000000, -1.134294950000000 ]- # 2 (Cl) - [ -0.855987360456121, -0.342115666506788, -0.322666860342039 ] - [ -0.321369465739580, -0.885077839543879, -0.331817864339530 ] - [ -0.517821993230287, -0.561143477856533, -1.134294950000000 ]- # 3 (Cl) - [ -1.165102709545660, 0.142901636049647, 0.448696130342039 ] - [ 0.163647836151781, -0.575962490454340, -0.113528765660470 ] - [ 0.744875503230287, -0.167875262143467, -1.134294950000000 ]- # 4 (Cl) - [ -1.165102709545660, 0.142901636049647, -0.448696130342039 ] - [ 0.163647836151781, -0.575962490454340, 0.113528765660470 ] - [ -0.744875503230287, 0.167875262143467, -1.134294950000000 ]- # 5 (Cl) - [ -0.855987360456121, -0.342115666506788, 0.322666860342039 ] - [ -0.321369465739580, -0.885077839543879, 0.331817864339530 ] - [ 0.517821993230287, 0.561143477856533, -1.134294950000000 ]- # 6 (Cl) - [ -0.590507730000000, 0.168094730000000, -0.126029270000000 ] - [ 0.188840930000000, -1.150557470000000, 0.445346630000000 ] - [ -0.227053510000000, 0.729018740000000, -1.134294950000000 ]- # 7 (Cl) - [ -0.590507730000000, 0.168094730000000, 0.126029270000000 ] - [ 0.188840930000000, -1.150557470000000, -0.445346630000000 ] - [ 0.227053510000000, -0.729018740000000, -1.134294950000000 ]- # 8 (Cl) - [ -0.855987360456121, -0.342115666506788, -0.322666860342039 ] - [ -0.321369465739580, -0.885077839543879, -0.331817864339530 ] - [ -0.517821993230287, -0.561143477856533, -1.134294950000000 ]- # 9 (Cl) - [ -1.165102709545660, 0.142901636049647, 0.448696130342039 ] - [ 0.163647836151781, -0.575962490454340, -0.113528765660470 ] - [ 0.744875503230287, -0.167875262143467, -1.134294950000000 ]- # 10 (Cl) - [ -1.165102709545660, 0.142901636049647, -0.448696130342039 ] - [ 0.163647836151781, -0.575962490454340, 0.113528765660470 ] - [ -0.744875503230287, 0.167875262143467, -1.134294950000000 ]- # 11 (Cl) - [ -0.870404790000000, -0.426876110000000, 0.000000000000000 ] - [ -0.454274720000000, -0.751558240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.694352300000000 ]- # 12 (Cl) - [ -1.162819379180263, 0.285449078739213, 0.000000000000000 ] - [ 0.258050467743958, -0.459143650819737, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.694352300000000 ]- # 13 (Cl) - [ -0.399720375817386, 0.182524947255059, 0.000000000000000 ] - [ 0.155126336321122, -1.222242654182614, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.694352300000000 ]- # 14 (Cl) - [ -0.399720375817386, 0.182524947255059, 0.000000000000000 ] - [ 0.155126336321122, -1.222242654182614, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.694352300000000 ]- # 15 (Cl) - [ -1.162819379180263, 0.285449078739213, 0.000000000000000 ] - [ 0.258050467743958, -0.459143650819737, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.694352300000000 ]- # 16 (Cl) - [ -0.870404790000000, -0.426876110000000, 0.000000000000000 ] - [ -0.454274720000000, -0.751558240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.694352300000000 ]- # 17 (Cl) - [ -0.590507730000000, 0.168094730000000, -0.126029270000000 ] - [ 0.188840930000000, -1.150557470000000, 0.445346630000000 ] - [ -0.227053510000000, 0.729018740000000, -1.134294950000000 ]- # 18 (Cl) - [ -0.855987360456121, -0.342115666506788, 0.322666860342039 ] - [ -0.321369465739580, -0.885077839543879, 0.331817864339530 ] - [ 0.517821993230287, 0.561143477856533, -1.134294950000000 ]- # 19 (K) - [ 1.397857870000000, 0.018105210000000, 0.000000000000000 ] - [ -0.018105210000000, 1.397857870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.674542400000000 ]- # 20 (K) - [ 1.397857870000000, 0.018105210000000, 0.000000000000000 ] - [ -0.018105210000000, 1.397857870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.674542400000000 ]- # 21 (K) - [ 1.227043770000000, 0.028896890000000, 0.000000000000000 ] - [ -0.028896890000000, 1.227043770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.614756330000000 ]- # 22 (K) - [ 1.227043769984410, 0.028896890032731, 0.000000000000000 ] - [ -0.028896889967269, 1.227043770015590, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.614756330000000 ]- # 23 (K) - [ 1.227043769984410, 0.028896890032731, 0.000000000000000 ] - [ -0.028896889967269, 1.227043770015590, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.614756330000000 ]- # 24 (K) - [ 1.227043770000000, 0.028896890000000, 0.000000000000000 ] - [ -0.028896890000000, 1.227043770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.614756330000000 ]- # 25 (W) - [ 1.902097370000000, -0.027379150000000, 0.000000000000000 ] - [ 0.027379150000000, 1.902097370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.492385770000000 ]- # 26 (W) - [ 1.902097370014771, -0.027379150031012, 0.000000000000000 ] - [ 0.027379149968988, 1.902097369985228, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.492385770000000 ]- # 27 (W) - [ 1.902097370000000, -0.027379150000000, 0.000000000000000 ] - [ 0.027379150000000, 1.902097370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.492385770000000 ]- # 28 (W) - [ 1.902097370014771, -0.027379150031012, 0.000000000000000 ] - [ 0.027379149968988, 1.902097369985228, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.492385770000000 ]dielectric_constant: - [ 3.225083460000000, -0.000000770000000, 0.000000000000000 ] - [ 0.000000770000000, 3.225083470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.009842390000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000552111, 0.0000000000000000 ] forces: - [ -0.0258198600000000, 0.0103987600000000, 0.0075383400000000 ] - 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