# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b12b553f-5940-48c1-9b8b-7880e21926cc/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 Na3LiBe2F8 / P2_1/c (14) / materials id 556906](https://mdr.nims.go.jp/datasets/ea674318-2b5b-4993-9f0a-9a3c3232a037) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.515254190000000, 0.000000000000000, 0.002009030000000 ] # a - [ 0.000000000000000, 9.571614500000001, 0.000000000000000 ] # b - [ -0.648436850000000, 0.000000000000000, 9.923021360000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.639915370000000, 0.777799990000000, 0.362381370000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.833399950000000, 0.067865280000000, 0.609002880000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.360084630000000, 0.277799990000000, 0.137618630000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.166600050000000, 0.567865280000000, 0.890997120000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.350885940000000, 0.612695740000000, 0.578766090000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.649114060000000, 0.387304260000000, 0.421233910000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.360084630000000, 0.222200010000000, 0.637618630000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.639915370000000, 0.722200010000000, 0.862381370000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.833399950000000, 0.432134720000000, 0.109002880000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.350885940000000, 0.887304260000000, 0.078766090000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.166600050000000, 0.932134720000000, 0.390997120000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.649114060000000, 0.112695740000000, 0.921233910000000 ] mass: 22.989769 - symbol: Li # 13 coordinates: [ 0.050355300000000, 0.873072540000000, 0.803729360000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.050355300000000, 0.626927460000000, 0.303729360000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.949644700000000, 0.126927460000000, 0.196270640000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.949644700000000, 0.373072540000000, 0.696270640000000 ] mass: 6.941000 - symbol: Be # 17 coordinates: [ 0.622915990000000, 0.420054890000000, 0.840919730000000 ] mass: 9.012182 - symbol: Be # 18 coordinates: [ 0.622915990000000, 0.079945110000000, 0.340919730000000 ] mass: 9.012182 - symbol: Be # 19 coordinates: [ 0.103623880000000, 0.164683190000000, 0.911338910000000 ] mass: 9.012182 - symbol: Be # 20 coordinates: [ 0.377084010000000, 0.920054890000000, 0.659080270000000 ] mass: 9.012182 - symbol: Be # 21 coordinates: [ 0.896376120000000, 0.835316810000000, 0.088661090000000 ] mass: 9.012182 - symbol: Be # 22 coordinates: [ 0.377084010000000, 0.579945110000000, 0.159080270000000 ] mass: 9.012182 - symbol: Be # 23 coordinates: [ 0.896376120000000, 0.664683190000000, 0.588661090000000 ] mass: 9.012182 - symbol: Be # 24 coordinates: [ 0.103623880000000, 0.335316810000000, 0.411338910000000 ] mass: 9.012182 - symbol: F # 25 coordinates: [ 0.853185840000000, 0.784143370000000, 0.689408510000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.318745860000000, 0.812609860000000, 0.770638850000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.306249730000000, 0.097827330000000, 0.972155750000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.306249730000000, 0.402172670000000, 0.472155750000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.961558530000000, 0.053996410000000, 0.837297580000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.016203160000000, 0.722070060000000, 0.467875030000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.542227670000000, 0.478622560000000, 0.219357780000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.542227670000000, 0.021377440000000, 0.719357780000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.693750270000000, 0.902172670000000, 0.027844250000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.016203160000000, 0.777929940000000, 0.967875030000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.681254140000000, 0.312609860000000, 0.729361150000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.983796840000000, 0.222070060000000, 0.032124970000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.318745860000000, 0.687390140000000, 0.270638850000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.961558530000000, 0.446003590000000, 0.337297580000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.819431490000000, 0.506487450000000, 0.885847940000000 ] mass: 18.998403 - symbol: F # 40 coordinates: [ 0.819431490000000, 0.993512550000000, 0.385847940000000 ] mass: 18.998403 - symbol: F # 41 coordinates: [ 0.559463660000000, 0.338072910000000, 0.965002630000000 ] mass: 18.998403 - symbol: F # 42 coordinates: [ 0.681254140000000, 0.187390140000000, 0.229361150000000 ] mass: 18.998403 - symbol: F # 43 coordinates: [ 0.440536340000000, 0.838072910000000, 0.534997370000000 ] mass: 18.998403 - symbol: F # 44 coordinates: [ 0.038441470000000, 0.553996410000000, 0.662702420000000 ] mass: 18.998403 - symbol: F # 45 coordinates: [ 0.559463660000000, 0.161927090000000, 0.465002630000000 ] mass: 18.998403 - symbol: F # 46 coordinates: [ 0.457772330000000, 0.521377440000000, 0.780642220000000 ] mass: 18.998403 - symbol: F # 47 coordinates: [ 0.180568510000000, 0.006487450000000, 0.614152060000000 ] mass: 18.998403 - symbol: F # 48 coordinates: [ 0.180568510000000, 0.493512550000000, 0.114152060000000 ] mass: 18.998403 - symbol: F # 49 coordinates: [ 0.440536340000000, 0.661927090000000, 0.034997370000000 ] mass: 18.998403 - symbol: F # 50 coordinates: [ 0.853185840000000, 0.715856630000000, 0.189408510000000 ] mass: 18.998403 - symbol: F # 51 coordinates: [ 0.457772330000000, 0.978622560000000, 0.280642220000000 ] mass: 18.998403 - symbol: F # 52 coordinates: [ 0.693750270000000, 0.597827330000000, 0.527844250000000 ] mass: 18.998403 - symbol: F # 53 coordinates: [ 0.146814160000000, 0.215856630000000, 0.310591490000000 ] mass: 18.998403 - symbol: F # 54 coordinates: [ 0.146814160000000, 0.284143370000000, 0.810591490000000 ] mass: 18.998403 - symbol: F # 55 coordinates: [ 0.983796840000000, 0.277929940000000, 0.532124970000000 ] mass: 18.998403 - symbol: F # 56 coordinates: [ 0.038441470000000, 0.946003590000000, 0.162702420000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.153482860540730, 0.000000000000000, 0.010029600764461 ] # a* - [ 0.000000000000000, 0.104475582463126, 0.000000000000000 ] # b* - [ -0.000031074373432, 0.000000000000000, 0.100773727471970 ] # c*unit_cell: lattice: - [ 6.515254190000000, 0.000000000000000, 0.002009030000000 ] # a - [ 0.000000000000000, 9.571614500000001, 0.000000000000000 ] # b - [ -0.648436850000000, 0.000000000000000, 9.923021360000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.639915370000000, 0.777799990000000, 0.362381370000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.833399950000000, 0.067865280000000, 0.609002880000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.360084630000000, 0.277799990000000, 0.137618630000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.166600050000000, 0.567865280000000, 0.890997120000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.350885940000000, 0.612695740000000, 0.578766090000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.649114060000000, 0.387304260000000, 0.421233910000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.360084630000000, 0.222200010000000, 0.637618630000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.639915370000000, 0.722200010000000, 0.862381370000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.833399950000000, 0.432134720000000, 0.109002880000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.350885940000000, 0.887304260000000, 0.078766090000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.166600050000000, 0.932134720000000, 0.390997120000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.649114060000000, 0.112695740000000, 0.921233910000000 ] mass: 22.989769 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.050355300000000, 0.873072540000000, 0.803729360000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.050355300000000, 0.626927460000000, 0.303729360000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.949644700000000, 0.126927460000000, 0.196270640000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.949644700000000, 0.373072540000000, 0.696270640000000 ] mass: 6.941000 reduced_to: 16 - symbol: Be # 17 coordinates: [ 0.622915990000000, 0.420054890000000, 0.840919730000000 ] mass: 9.012182 reduced_to: 17 - symbol: Be # 18 coordinates: [ 0.622915990000000, 0.079945110000000, 0.340919730000000 ] mass: 9.012182 reduced_to: 18 - symbol: Be # 19 coordinates: [ 0.103623880000000, 0.164683190000000, 0.911338910000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 20 coordinates: [ 0.377084010000000, 0.920054890000000, 0.659080270000000 ] mass: 9.012182 reduced_to: 20 - symbol: Be # 21 coordinates: [ 0.896376120000000, 0.835316810000000, 0.088661090000000 ] mass: 9.012182 reduced_to: 21 - symbol: Be # 22 coordinates: [ 0.377084010000000, 0.579945110000000, 0.159080270000000 ] mass: 9.012182 reduced_to: 22 - symbol: Be # 23 coordinates: [ 0.896376120000000, 0.664683190000000, 0.588661090000000 ] mass: 9.012182 reduced_to: 23 - symbol: Be # 24 coordinates: [ 0.103623880000000, 0.335316810000000, 0.411338910000000 ] mass: 9.012182 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.853185840000000, 0.784143370000000, 0.689408510000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.318745860000000, 0.812609860000000, 0.770638850000000 ] mass: 18.998403 reduced_to: 26 - 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symbol: F # 54 coordinates: [ 0.146814160000000, 0.284143370000000, 0.810591490000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 55 coordinates: [ 0.983796840000000, 0.277929940000000, 0.532124970000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.038441470000000, 0.946003590000000, 0.162702420000000 ] mass: 18.998403 reduced_to: 56supercell: lattice: - [ 13.030508380000001, 0.000000000000000, 0.004018060000000 ] # a - [ 0.000000000000000, 9.571614500000001, 0.000000000000000 ] # b - [ -0.648436850000000, 0.000000000000000, 9.923021360000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.319957685000000, 0.777799990000000, 0.362381370000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.819957685000000, 0.777799990000000, 0.362381370000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.416699975000000, 0.067865280000000, 0.609002880000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.916699975000000, 0.067865280000000, 0.609002880000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.180042315000000, 0.277799990000000, 0.137618630000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.680042315000000, 0.277799990000000, 0.137618630000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.083300025000000, 0.567865280000000, 0.890997120000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.583300025000000, 0.567865280000000, 0.890997120000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.175442970000000, 0.612695740000000, 0.578766090000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.675442970000000, 0.612695740000000, 0.578766090000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.324557030000000, 0.387304260000000, 0.421233910000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.824557030000000, 0.387304260000000, 0.421233910000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.180042315000000, 0.222200010000000, 0.637618630000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.680042315000000, 0.222200010000000, 0.637618630000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.319957685000000, 0.722200010000000, 0.862381370000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.819957685000000, 0.722200010000000, 0.862381370000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.416699975000000, 0.432134720000000, 0.109002880000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.916699975000000, 0.432134720000000, 0.109002880000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.175442970000000, 0.887304260000000, 0.078766090000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.675442970000000, 0.887304260000000, 0.078766090000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.083300025000000, 0.932134720000000, 0.390997120000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.583300025000000, 0.932134720000000, 0.390997120000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.324557030000000, 0.112695740000000, 0.921233910000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.824557030000000, 0.112695740000000, 0.921233910000000 ] mass: 22.989769 reduced_to: 23 - symbol: Li # 25 coordinates: [ 0.025177650000000, 0.873072540000000, 0.803729360000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.525177650000000, 0.873072540000000, 0.803729360000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.025177650000000, 0.626927460000000, 0.303729360000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.525177650000000, 0.626927460000000, 0.303729360000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 29 coordinates: [ 0.474822350000000, 0.126927460000000, 0.196270640000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.974822350000000, 0.126927460000000, 0.196270640000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.474822350000000, 0.373072540000000, 0.696270640000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.974822350000000, 0.373072540000000, 0.696270640000000 ] mass: 6.941000 reduced_to: 31 - symbol: Be # 33 coordinates: [ 0.311457995000000, 0.420054890000000, 0.840919730000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 34 coordinates: [ 0.811457995000000, 0.420054890000000, 0.840919730000000 ] mass: 9.012182 reduced_to: 33 - symbol: Be # 35 coordinates: [ 0.311457995000000, 0.079945110000000, 0.340919730000000 ] mass: 9.012182 reduced_to: 35 - symbol: Be # 36 coordinates: [ 0.811457995000000, 0.079945110000000, 0.340919730000000 ] mass: 9.012182 reduced_to: 35 - symbol: Be # 37 coordinates: [ 0.051811940000000, 0.164683190000000, 0.911338910000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 38 coordinates: [ 0.551811940000000, 0.164683190000000, 0.911338910000000 ] mass: 9.012182 reduced_to: 37 - symbol: Be # 39 coordinates: [ 0.188542005000000, 0.920054890000000, 0.659080270000000 ] mass: 9.012182 reduced_to: 39 - symbol: Be # 40 coordinates: [ 0.688542005000000, 0.920054890000000, 0.659080270000000 ] mass: 9.012182 reduced_to: 39 - symbol: Be # 41 coordinates: [ 0.448188060000000, 0.835316810000000, 0.088661090000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 42 coordinates: [ 0.948188060000000, 0.835316810000000, 0.088661090000000 ] mass: 9.012182 reduced_to: 41 - symbol: Be # 43 coordinates: [ 0.188542005000000, 0.579945110000000, 0.159080270000000 ] mass: 9.012182 reduced_to: 43 - symbol: Be # 44 coordinates: [ 0.688542005000000, 0.579945110000000, 0.159080270000000 ] mass: 9.012182 reduced_to: 43 - symbol: Be # 45 coordinates: [ 0.448188060000000, 0.664683190000000, 0.588661090000000 ] mass: 9.012182 reduced_to: 45 - symbol: Be # 46 coordinates: [ 0.948188060000000, 0.664683190000000, 0.588661090000000 ] mass: 9.012182 reduced_to: 45 - symbol: Be # 47 coordinates: [ 0.051811940000000, 0.335316810000000, 0.411338910000000 ] mass: 9.012182 reduced_to: 47 - symbol: Be # 48 coordinates: [ 0.551811940000000, 0.335316810000000, 0.411338910000000 ] mass: 9.012182 reduced_to: 47 - symbol: F # 49 coordinates: [ 0.426592920000000, 0.784143370000000, 0.689408510000000 ] mass: 18.998403 reduced_to: 49 - 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