# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2e7bc00f-8b3f-4084-8e4b-7d1c8b6d5205/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 Ca7NbSi4O17F / Pc (7) / materials id 542863](https://mdr.nims.go.jp/datasets/9e85a22b-8cc0-47b8-9b3d-527fb11718e1) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.367576340000000, 0.000000000000000, -0.010285330000000 ] # a - [ 0.000000000000000, 10.400434170000000, 0.000000000000000 ] # b - [ -3.628707550000000, 0.000000000000000, 10.196571240000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.482598460000000, 0.353711270000000, 0.933218330000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.482598460000000, 0.646288730000000, 0.433218330000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.974457280000000, 0.333249100000000, 0.918784140000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.974457280000000, 0.666750900000000, 0.418784140000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.687504860000000, 0.619211050000000, 0.807983370000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.687504860000000, 0.380788950000000, 0.307983370000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.174524230000000, 0.629660670000000, 0.830910500000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.174524230000000, 0.370339330000000, 0.330910500000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.359447760000000, 0.863792470000000, 0.657154570000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.359447760000000, 0.136207530000000, 0.157154570000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.550424480000000, 0.163456120000000, 0.571504760000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.550424480000000, 0.836543880000000, 0.071504760000000 ] mass: 40.078000 - symbol: Ca # 13 coordinates: [ 0.040086370000000, 0.153307130000000, 0.560903180000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.040086370000000, 0.846692870000000, 0.060903180000000 ] mass: 40.078000 - symbol: Nb # 15 coordinates: [ 0.861882500000000, 0.860550040000000, 0.681226990000000 ] mass: 92.906380 - symbol: Nb # 16 coordinates: [ 0.861882500000000, 0.139449960000000, 0.181226990000000 ] mass: 92.906380 - symbol: Si # 17 coordinates: [ 0.654838640000000, 0.931178470000000, 0.359260440000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.654838640000000, 0.068821530000000, 0.859260440000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.236728520000000, 0.944449900000000, 0.377446160000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.236728520000000, 0.055550100000000, 0.877446160000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.351973500000000, 0.445330280000000, 0.616950040000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.351973500000000, 0.554669720000000, 0.116950040000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.792437740000000, 0.441322020000000, 0.607428140000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.792437740000000, 0.558677980000000, 0.107428140000000 ] mass: 28.085500 - symbol: O # 25 coordinates: [ 0.781716290000000, 0.988561530000000, 0.503682460000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.781716290000000, 0.011438470000000, 0.003682460000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.267574700000000, 0.029993980000000, 0.509391740000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.267574700000000, 0.970006020000000, 0.009391740000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.678794370000000, 0.003564470000000, 0.230903810000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.678794370000000, 0.996435530000000, 0.730903810000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.059505750000000, 0.985067770000000, 0.246002820000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.059505750000000, 0.014932230000000, 0.746002820000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.671878640000000, 0.777952440000000, 0.342460710000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.671878640000000, 0.222047560000000, 0.842460710000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.234854970000000, 0.794617460000000, 0.416631280000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.234854970000000, 0.205382540000000, 0.916631280000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.371093910000000, 0.497377970000000, 0.762188320000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.371093910000000, 0.502622030000000, 0.262188320000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.926877930000000, 0.494517920000000, 0.749334890000000 ] mass: 15.999400 - 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symbol: F # 60 coordinates: [ 0.455114470000000, 0.247887620000000, 0.352020140000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.135797311353700, 0.000000000000000, 0.048326904935043 ] # a* - [ 0.000000000000000, 0.096149832175708, 0.000000000000000 ] # b* - [ 0.000136979395084, 0.000000000000000, 0.098120930518320 ] # c*unit_cell: lattice: - [ 7.367576340000000, 0.000000000000000, -0.010285330000000 ] # a - [ 0.000000000000000, 10.400434170000000, 0.000000000000000 ] # b - [ -3.628707550000000, 0.000000000000000, 10.196571240000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.482598460000000, 0.353711270000000, 0.933218330000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.482598460000000, 0.646288730000000, 0.433218330000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.974457280000000, 0.333249100000000, 0.918784140000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.974457280000000, 0.666750900000000, 0.418784140000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.687504860000000, 0.619211050000000, 0.807983370000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.687504860000000, 0.380788950000000, 0.307983370000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.174524230000000, 0.629660670000000, 0.830910500000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.174524230000000, 0.370339330000000, 0.330910500000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.359447760000000, 0.863792470000000, 0.657154570000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.359447760000000, 0.136207530000000, 0.157154570000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.550424480000000, 0.163456120000000, 0.571504760000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.550424480000000, 0.836543880000000, 0.071504760000000 ] mass: 40.078000 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.040086370000000, 0.153307130000000, 0.560903180000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.040086370000000, 0.846692870000000, 0.060903180000000 ] mass: 40.078000 reduced_to: 14 - symbol: Nb # 15 coordinates: [ 0.861882500000000, 0.860550040000000, 0.681226990000000 ] mass: 92.906380 reduced_to: 15 - symbol: Nb # 16 coordinates: [ 0.861882500000000, 0.139449960000000, 0.181226990000000 ] mass: 92.906380 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.654838640000000, 0.931178470000000, 0.359260440000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.654838640000000, 0.068821530000000, 0.859260440000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.236728520000000, 0.944449900000000, 0.377446160000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.236728520000000, 0.055550100000000, 0.877446160000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.351973500000000, 0.445330280000000, 0.616950040000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.351973500000000, 0.554669720000000, 0.116950040000000 ] mass: 28.085500 reduced_to: 22 - 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symbol: F # 59 coordinates: [ 0.455114470000000, 0.752112380000000, 0.852020140000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.455114470000000, 0.247887620000000, 0.352020140000000 ] mass: 18.998403 reduced_to: 60supercell: lattice: - [ 14.735152680000001, 0.000000000000000, -0.020570660000000 ] # a - [ 0.000000000000000, 10.400434170000000, 0.000000000000000 ] # b - [ -3.628707550000000, 0.000000000000000, 10.196571240000001 ] # c points: - symbol: Ca # 1 coordinates: [ 0.241299230000000, 0.353711270000000, 0.933218330000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.741299230000000, 0.353711270000000, 0.933218330000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.241299230000000, 0.646288730000000, 0.433218330000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.741299230000000, 0.646288730000000, 0.433218330000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 5 coordinates: [ 0.487228640000000, 0.333249100000000, 0.918784140000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.987228640000000, 0.333249100000000, 0.918784140000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.487228640000000, 0.666750900000000, 0.418784140000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.987228640000000, 0.666750900000000, 0.418784140000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 9 coordinates: [ 0.343752430000000, 0.619211050000000, 0.807983370000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.843752430000000, 0.619211050000000, 0.807983370000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.343752430000000, 0.380788950000000, 0.307983370000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.843752430000000, 0.380788950000000, 0.307983370000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 13 coordinates: [ 0.087262115000000, 0.629660670000000, 0.830910500000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.587262115000000, 0.629660670000000, 0.830910500000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.087262115000000, 0.370339330000000, 0.330910500000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.587262115000000, 0.370339330000000, 0.330910500000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 17 coordinates: [ 0.179723880000000, 0.863792470000000, 0.657154570000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.679723880000000, 0.863792470000000, 0.657154570000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.179723880000000, 0.136207530000000, 0.157154570000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.679723880000000, 0.136207530000000, 0.157154570000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 21 coordinates: [ 0.275212240000000, 0.163456120000000, 0.571504760000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.775212240000000, 0.163456120000000, 0.571504760000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 23 coordinates: [ 0.275212240000000, 0.836543880000000, 0.071504760000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 24 coordinates: [ 0.775212240000000, 0.836543880000000, 0.071504760000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 25 coordinates: [ 0.020043185000000, 0.153307130000000, 0.560903180000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.520043185000000, 0.153307130000000, 0.560903180000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.020043185000000, 0.846692870000000, 0.060903180000000 ] mass: 40.078000 reduced_to: 27 - symbol: Ca # 28 coordinates: [ 0.520043185000000, 0.846692870000000, 0.060903180000000 ] mass: 40.078000 reduced_to: 27 - symbol: Nb # 29 coordinates: [ 0.430941250000000, 0.860550040000000, 0.681226990000000 ] mass: 92.906380 reduced_to: 29 - symbol: Nb # 30 coordinates: [ 0.930941250000000, 0.860550040000000, 0.681226990000000 ] mass: 92.906380 reduced_to: 29 - symbol: Nb # 31 coordinates: [ 0.430941250000000, 0.139449960000000, 0.181226990000000 ] mass: 92.906380 reduced_to: 31 - symbol: Nb # 32 coordinates: [ 0.930941250000000, 0.139449960000000, 0.181226990000000 ] mass: 92.906380 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.327419320000000, 0.931178470000000, 0.359260440000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.827419320000000, 0.931178470000000, 0.359260440000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.327419320000000, 0.068821530000000, 0.859260440000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.827419320000000, 0.068821530000000, 0.859260440000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.118364260000000, 0.944449900000000, 0.377446160000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.618364260000000, 0.944449900000000, 0.377446160000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.118364260000000, 0.055550100000000, 0.877446160000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.618364260000000, 0.055550100000000, 0.877446160000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 41 coordinates: [ 0.175986750000000, 0.445330280000000, 0.616950040000000 ] mass: 28.085500 reduced_to: 41 - 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