# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/71df7ec1-a842-4b92-aa3a-17dd6fc0be7f/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 Al2S3 / P6_1 (169) / materials id 2654](https://mdr.nims.go.jp/datasets/40fcc133-b065-46dc-b28c-1072a4d27ac4) ## 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_1" number: 169 Hall_symbol: "P 61"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.499100880000000, -0.000000030000000, 0.000000000000000 ] # a - [ -3.249550410000000, 5.628386490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.066851300000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.988122230000000, 0.646985350000000, 0.548892430000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.994866990000000, 0.694251220000000, 0.183891930000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.694251220000000, 0.699384240000000, 0.017225260000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.353014650000000, 0.341136880000000, 0.882225770000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.646985350000000, 0.658863120000000, 0.382225770000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.305748780000000, 0.300615760000000, 0.517225260000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.341136880000000, 0.988122230000000, 0.715559100000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.300615760000000, 0.994866990000000, 0.350558600000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.699384240000000, 0.005133010000000, 0.850558600000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.005133010000000, 0.305748780000000, 0.683891930000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.658863120000000, 0.011877770000000, 0.215559100000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.011877770000000, 0.353014650000000, 0.048892430000000 ] mass: 26.981539 - symbol: S # 13 coordinates: [ 0.664144960000000, 0.005447250000000, 0.348669590000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.049300130000000, 0.714869240000000, 0.040598220000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.285130760000000, 0.334430900000000, 0.373931550000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.308031990000000, 0.954009530000000, 0.495299840000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.950699870000000, 0.285130760000000, 0.540598220000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.335855040000000, 0.994552750000000, 0.848669590000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.994552750000000, 0.658697710000000, 0.682002920000000 ] mass: 32.065000 - 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symbol: S # 30 coordinates: [ 0.658697710000000, 0.664144960000000, 0.515336260000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.153867438147084, 0.088835405600675, 0.000000000000000 ] # a* - [ 0.000000000820133, 0.177670812841615, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.058593116118613 ] # c*unit_cell: lattice: - [ 6.499100880000000, -0.000000030000000, 0.000000000000000 ] # a - [ -3.249550410000000, 5.628386490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.066851300000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.988122230000000, 0.646985350000000, 0.548892430000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.994866990000000, 0.694251220000000, 0.183891930000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.694251220000000, 0.699384240000000, 0.017225260000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.353014650000000, 0.341136880000000, 0.882225770000000 ] mass: 26.981539 reduced_to: 4 - 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[ -6.499100820000000, 11.256772979999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.066851300000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.494061115000000, 0.323492675000000, 0.548892430000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.994061115000000, 0.323492675000000, 0.548892430000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.494061115000000, 0.823492675000000, 0.548892430000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.994061115000000, 0.823492675000000, 0.548892430000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.497433495000000, 0.347125610000000, 0.183891930000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.997433495000000, 0.347125610000000, 0.183891930000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.497433495000000, 0.847125610000000, 0.183891930000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.997433495000000, 0.847125610000000, 0.183891930000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 9 coordinates: [ 0.347125610000000, 0.349692120000000, 0.017225260000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.847125610000000, 0.349692120000000, 0.017225260000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.347125610000000, 0.849692120000000, 0.017225260000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.847125610000000, 0.849692120000000, 0.017225260000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.176507325000000, 0.170568440000000, 0.882225770000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.676507325000000, 0.170568440000000, 0.882225770000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.176507325000000, 0.670568440000000, 0.882225770000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 16 coordinates: [ 0.676507325000000, 0.670568440000000, 0.882225770000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.323492675000000, 0.329431560000000, 0.382225770000000 ] mass: 26.981539 reduced_to: 17 - 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symbol: S # 117 coordinates: [ 0.329348855000000, 0.332072480000000, 0.515336260000000 ] mass: 32.065000 reduced_to: 117 - symbol: S # 118 coordinates: [ 0.829348855000000, 0.332072480000000, 0.515336260000000 ] mass: 32.065000 reduced_to: 117 - symbol: S # 119 coordinates: [ 0.329348855000000, 0.832072480000000, 0.515336260000000 ] mass: 32.065000 reduced_to: 117 - symbol: S # 120 coordinates: [ 0.829348855000000, 0.832072480000000, 0.515336260000000 ] mass: 32.065000 reduced_to: 117born_effective_charge:- # 1 (Al) - [ 2.558092530000000, -0.486934410000000, 0.462959880000000 ] - [ 0.384307280000000, 2.489834370000000, -0.199531530000000 ] - [ 0.318717980000000, -0.575521340000000, 2.510223910000000 ]- # 2 (Al) - [ 2.505158840000000, 0.364315050000000, 0.238051730000000 ] - [ -0.488265790000000, 2.451124650000000, 0.357629740000000 ] - [ 0.132130280000000, 0.325546500000000, 3.386565330000000 ]- # 3 (Al) - [ 2.410960952395529, 0.433880615995995, 0.428742305750271 ] - [ -0.418700224145395, 2.545322537604472, -0.027343975407149 ] - [ 0.347996678472272, 0.048345070885243, 3.386565330000000 ]- # 4 (Al) - [ 2.462460059432818, -0.439520714327336, -0.058680566107636 ] - [ 0.431720975621185, 2.585466840567182, 0.500700781094466 ] - [ 0.339057110068709, 0.563778538226178, 2.510223910000000 ]- # 5 (Al) - [ 2.462460059432818, -0.439520714327336, 0.058680566107636 ] - [ 0.431720975621185, 2.585466840567182, -0.500700781094466 ] - [ -0.339057110068709, -0.563778538226178, 2.510223910000000 ]- # 6 (Al) - [ 2.410960952395529, 0.433880615995995, -0.428742305750271 ] - [ -0.418700224145395, 2.545322537604472, 0.027343975407149 ] - [ -0.347996678472272, -0.048345070885243, 3.386565330000000 ]- # 7 (Al) - [ 2.551337759633950, -0.380407413032250, 0.404279313892364 ] - [ 0.490834276554869, 2.496589140366051, 0.301169251094466 ] - [ 0.657775090068709, -0.011742801773822, 2.510223910000000 ]- # 8 (Al) - [ 2.518305443517715, 0.480675596851108, -0.190690575750271 ] - [ -0.371905243629200, 2.437978046482285, 0.384973715407149 ] - [ -0.215866398472272, 0.277201429114757, 3.386565330000000 ]- # 9 (Al) - 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