# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6d36f59d-9d5f-4f98-a6c0-e712d365d01a/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 NaBH4 / F-43m (216) / materials id 976181](https://mdr.nims.go.jp/datasets/3ad89761-9dac-4b58-bb2c-6b72a476b3cc) ## 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: "F-43m" number: 216 Hall_symbol: "F -4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 2.977205115000000, 2.977205115000000 ] # a - [ 2.977205115000000, 0.000000000000000, 2.977205115000000 ] # b - [ 2.977205115000000, 2.977205115000000, 0.000000000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: B # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 - symbol: H # 3 coordinates: [ 0.619034620000000, 0.142896140000000, 0.619034620000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.619034620000000, 0.619034620000000, 0.619034620000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.619034620000000, 0.619034620000000, 0.142896140000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.142896140000000, 0.619034620000000, 0.619034620000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ -0.167942745187713, 0.167942745187713, 0.167942745187713 ] # a* - [ 0.167942745187713, -0.167942745187713, 0.167942745187713 ] # b* - [ 0.167942745187713, 0.167942745187713, -0.167942745187713 ] # c*unit_cell: lattice: - [ 5.954410230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.954410230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.954410230000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: H # 9 coordinates: [ 0.380965380000000, 0.119034620000000, 0.880965380000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.619034620000000, 0.119034620000000, 0.119034620000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.880965380000000, 0.380965380000000, 0.119034620000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.119034620000000, 0.380965380000000, 0.880965380000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.380965380000000, 0.619034620000000, 0.380965380000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 14 coordinates: [ 0.619034620000000, 0.619034620000000, 0.619034620000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 15 coordinates: [ 0.880965380000000, 0.880965380000000, 0.619034620000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 16 coordinates: [ 0.119034620000000, 0.880965380000000, 0.380965380000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 17 coordinates: [ 0.880965380000000, 0.119034620000000, 0.380965380000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 18 coordinates: [ 0.119034620000000, 0.119034620000000, 0.619034620000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 19 coordinates: [ 0.380965380000000, 0.380965380000000, 0.619034620000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 20 coordinates: [ 0.619034620000000, 0.380965380000000, 0.380965380000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 21 coordinates: [ 0.880965380000000, 0.619034620000000, 0.880965380000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 22 coordinates: [ 0.119034620000000, 0.619034620000000, 0.119034620000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 23 coordinates: [ 0.380965380000000, 0.880965380000000, 0.119034620000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 24 coordinates: [ 0.619034620000000, 0.880965380000000, 0.880965380000000 ] mass: 1.007940 reduced_to: 12supercell: lattice: - [ 5.954410230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.954410230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.954410230000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: H # 9 coordinates: [ 0.380965380000000, 0.119034620000000, 0.880965380000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.619034620000000, 0.119034620000000, 0.119034620000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.880965380000000, 0.380965380000000, 0.119034620000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.119034620000000, 0.380965380000000, 0.880965380000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.380965380000000, 0.619034620000000, 0.380965380000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 14 coordinates: [ 0.619034620000000, 0.619034620000000, 0.619034620000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 15 coordinates: [ 0.880965380000000, 0.880965380000000, 0.619034620000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 16 coordinates: [ 0.119034620000000, 0.880965380000000, 0.380965380000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 17 coordinates: [ 0.880965380000000, 0.119034620000000, 0.380965380000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 18 coordinates: [ 0.119034620000000, 0.119034620000000, 0.619034620000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 19 coordinates: [ 0.380965380000000, 0.380965380000000, 0.619034620000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 20 coordinates: [ 0.619034620000000, 0.380965380000000, 0.380965380000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 21 coordinates: [ 0.880965380000000, 0.619034620000000, 0.880965380000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 22 coordinates: [ 0.119034620000000, 0.619034620000000, 0.119034620000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 23 coordinates: [ 0.380965380000000, 0.880965380000000, 0.119034620000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 24 coordinates: [ 0.619034620000000, 0.880965380000000, 0.880965380000000 ] mass: 1.007940 reduced_to: 12born_effective_charge:- # 1 (Na) - [ 1.102712560000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.102712560000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.102712560000000 ]- # 2 (B) - [ -0.003001140000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.003001140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.003001140000000 ]- # 3 (H) - [ -0.274927850000000, 0.119527900000000, -0.119527900000000 ] - [ 0.119527900000000, -0.274927850000000, 0.119527900000000 ] - [ -0.119527900000000, 0.119527900000000, -0.274927850000000 ]- # 4 (H) - [ -0.274927850000000, -0.119527900000000, -0.119527900000000 ] - [ -0.119527900000000, -0.274927850000000, -0.119527900000000 ] - [ -0.119527900000000, -0.119527900000000, -0.274927850000000 ]- # 5 (H) - [ -0.274927850000000, -0.119527900000000, 0.119527900000000 ] - [ -0.119527900000000, -0.274927850000000, 0.119527900000000 ] - [ 0.119527900000000, 0.119527900000000, -0.274927850000000 ]- # 6 (H) - [ -0.274927850000000, 0.119527900000000, 0.119527900000000 ] - [ 0.119527900000000, -0.274927850000000, -0.119527900000000 ] - [ 0.119527900000000, -0.119527900000000, -0.274927850000000 ]dielectric_constant: - [ 2.712419720000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.712419720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.712419720000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0135377800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006256700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015417400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015417400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007349600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007349600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003208400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0040789400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007554800000000, 0.0010755600000000, -0.0010755600000000 ] - [ 0.0006730100000000, -0.0010666200000000, -0.0010666200000000 ] - [ 0.0007264300000000, -0.0004308000000000, -0.0002658000000000 ] - [ 0.0007273500000000, 0.0004186400000000, -0.0002774100000000 ] - [ -0.0001347400000000, 0.0000400400000000, -0.0000400400000000 ] - [ -0.0001262700000000, -0.0000345700000000, -0.0000345700000000 ] - [ 0.0007264300000000, 0.0002658000000000, 0.0004308000000000 ] - [ 0.0007273500000000, -0.0002774100000000, 0.0004186400000000 ] - [ 0.0007264300000000, -0.0002658000000000, -0.0004308000000000 ] - [ 0.0007273500000000, 0.0002774100000000, -0.0004186400000000 ] - [ -0.0001347400000000, -0.0000400400000000, 0.0000400400000000 ] - [ -0.0001262700000000, 0.0000345700000000, 0.0000345700000000 ] - [ 0.0007264300000000, 0.0004308000000000, 0.0002658000000000 ] - [ 0.0007273500000000, -0.0004186400000000, 0.0002774100000000 ] - [ 0.0007554800000000, -0.0010755600000000, 0.0010755600000000 ] - [ 0.0006730100000000, 0.0010666200000000, 0.0010666200000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007327100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007327100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003190300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0040815300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.3006814900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0046534100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011074300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011074300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006444500000000, -0.0006529800000000, 0.0000252600000000 ] - [ 0.0006468900000000, 0.0006569700000000, 0.0000276400000000 ] - [ 0.0737388300000000, 0.0486496400000000, -0.0486496400000000 ] - [ 0.0744381200000000, -0.0504400500000000, -0.0504400500000000 ] - [ 0.0006444500000000, -0.0000252600000000, 0.0006529800000000 ] - [ 0.0006468900000000, 0.0000276400000000, 0.0006569700000000 ] - [ 0.0007709300000000, 0.0003444500000000, -0.0003444500000000 ] - [ 0.0007767400000000, -0.0003544000000000, -0.0003544000000000 ] - [ 0.0007709300000000, -0.0003444500000000, 0.0003444500000000 ] - [ 0.0007767400000000, 0.0003544000000000, 0.0003544000000000 ] - [ 0.0006444500000000, 0.0000252600000000, -0.0006529800000000 ] - [ 0.0006468900000000, -0.0000276400000000, -0.0006569700000000 ] - [ 0.0737388300000000, -0.0486496400000000, 0.0486496400000000 ] - [ 0.0744381200000000, 0.0504400500000000, 0.0504400500000000 ] - [ 0.0006444500000000, 0.0006529800000000, -0.0000252600000000 ] - [ 0.0006468900000000, -0.0006569700000000, -0.0000276400000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006639800000000, 0.0004035000000000, -0.0004035000000000 ] - [ -0.0001292200000000, 0.0000364900000000, -0.0000364900000000 ] - [ 0.0007199300000000, -0.0002691600000000, -0.0010697800000000 ] - [ 0.0007199300000000, 0.0010697800000000, 0.0002691600000000 ] - [ 0.0006375700000000, -0.0006451500000000, 0.0003418200000000 ] - [ 0.0006375700000000, -0.0003418200000000, 0.0006451500000000 ] - [ 0.0007749500000000, -0.0000280300000000, 0.0000280300000000 ] - [ 0.0743801200000000, -0.0504834900000000, 0.0504834900000000 ] - [ -0.0850855700000000, 0.0569633200000000, -0.0569633200000000 ] - [ 0.0062026400000000, -0.0064771900000000, 0.0054052500000000 ] - [ -0.0000842000000000, 0.0000073800000000, -0.0000124900000000 ] - [ 0.0009536300000000, -0.0010100800000000, 0.0000690800000000 ] - [ -0.0003003500000000, 0.0000780700000000, -0.0000780700000000 ] - [ -0.0001148100000000, -0.0000131300000000, -0.0000127500000000 ] - [ -0.0000842000000000, 0.0000124900000000, -0.0000073800000000 ] - [ -0.0002320300000000, 0.0000119000000000, 0.0000118900000000 ] - [ 0.0005899400000000, 0.0000744100000000, 0.0004905800000000 ] - [ 0.0009536300000000, -0.0000690800000000, 0.0010100800000000 ] - [ -0.0002403500000000, 0.0000663900000000, -0.0000663900000000 ] - [ -0.0001148100000000, 0.0000127500000000, 0.0000131300000000 ] - [ 0.0005899400000000, -0.0004905800000000, -0.0000744100000000 ] - [ -0.0002320300000000, -0.0000118900000000, -0.0000119000000000 ] - [ -0.0074088800000000, 0.0065083700000000, -0.0065083700000000 ] - [ 0.0062026400000000, -0.0054052500000000, 0.0064771900000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007654300000000, -0.0004474100000000, 0.0004474100000000 ] - [ 0.0001302200000000, -0.0000368200000000, 0.0000368200000000 ] - [ -0.0007339000000000, 0.0002729700000000, 0.0010727100000000 ] - [ -0.0007339000000000, -0.0010727100000000, -0.0002729700000000 ] - [ -0.0006533900000000, 0.0006653100000000, -0.0003582200000000 ] - [ -0.0006533900000000, 0.0003582200000000, -0.0006653100000000 ] - [ -0.0007732900000000, 0.0000254100000000, -0.0000254100000000 ] - [ -0.0737977800000000, 0.0486010700000000, -0.0486010700000000 ] - [ 0.0846788200000000, -0.0550532100000000, 0.0550532100000000 ] - [ -0.0061644500000000, 0.0064359000000000, -0.0053277500000000 ] - [ 0.0000772000000000, -0.0000204500000000, 0.0000197500000000 ] - [ -0.0009559300000000, 0.0010133300000000, -0.0000727100000000 ] - [ 0.0002950200000000, -0.0000701300000000, 0.0000701300000000 ] - [ 0.0001216300000000, 0.0000196100000000, 0.0000175500000000 ] - [ 0.0000772000000000, -0.0000197500000000, 0.0000204500000000 ] - [ 0.0002396500000000, -0.0000176900000000, -0.0000157200000000 ] - [ -0.0005979700000000, -0.0000741000000000, -0.0005008300000000 ] - [ -0.0009559300000000, 0.0000727100000000, -0.0010133300000000 ] - [ 0.0002336900000000, -0.0000763600000000, 0.0000763600000000 ] - [ 0.0001216300000000, -0.0000175500000000, -0.0000196100000000 ] - [ -0.0005979700000000, 0.0005008300000000, 0.0000741000000000 ] - [ 0.0002396500000000, 0.0000157200000000, 0.0000176900000000 ] - [ 0.0073330800000000, -0.0064026700000000, 0.0064026700000000 ] - [ -0.0061644500000000, 0.0053277500000000, -0.0064359000000000 ]