# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/70c0d93e-f04c-4dec-be54-4e85776527c1/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 B4C / R-3m (166) / materials id 696746](https://mdr.nims.go.jp/datasets/39169759-a255-4e4e-b235-b609a52a6148)

## 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: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.809582113333336,     1.622112989999998,     4.022758539999995 ] # a  - [    -2.809582116666664,     1.622112989999998,     4.022758539999995 ] # b  - [     0.000000003333336,    -3.244225980000002,     4.022758539999995 ] # c  points:  - symbol: B  # 1    coordinates: [  0.309345250000000,  0.806122720000001,  0.806122730000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.806122730000000,  0.806122720000001,  0.309345250000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.806122730000000,  0.309345240000001,  0.806122730000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.690654750000000,  0.193877270000000,  0.193877270000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.193877270000000,  0.193877270000000,  0.690654750000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.193877270000000,  0.690654750000000,  0.193877270000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.670376530000000,  0.994071240000002,  0.994071240000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.994071240000000,  0.994071240000002,  0.670376530000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.994071240000000,  0.670376530000002,  0.994071240000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.329623470000000,  0.005928750000002,  0.005928760000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.005928760000000,  0.005928750000002,  0.329623470000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.005928760000000,  0.329623460000002,  0.005928760000000 ]    mass: 10.811000  - symbol: C  # 13    coordinates: [  0.610420170000000,  0.610420180000001,  0.610420170000000 ]    mass: 12.010700  - symbol: C  # 14    coordinates: [  0.389579830000000,  0.389579840000000,  0.389579830000000 ]    mass: 12.010700  - symbol: C  # 15    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 12.010700  reciprocal_lattice: # without 2pi  - [     0.177962408477248,     0.102746644648515,     0.082861879483657 ] # a*  - [    -0.177962408477248,     0.102746644282815,     0.082861879483658 ] # b*  - [     0.000000000000000,    -0.205493288931330,     0.082861879483657 ] # c*unit_cell:  lattice:  - [     5.619164230000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.809582120000000,     4.866338970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.068275620000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.002148350000000,  0.501074170000000,  0.307196900000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.498925830000000,  0.997851650000000,  0.307196900000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.498925830000000,  0.501074170000000,  0.307196900000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.664518320000000,  0.832259160000000,  0.026136430000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.167740840000000,  0.335481680000000,  0.026136430000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.167740840000000,  0.832259160000000,  0.026136430000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.117536860000000,  0.558768430000000,  0.552839670000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.441231570000000,  0.882463140000000,  0.552839670000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.441231570000000,  0.558768430000000,  0.552839670000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.549129810000000,  0.774564900000000,  0.780493660000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.225435100000000,  0.450870190000000,  0.780493660000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.225435100000000,  0.774564900000000,  0.780493660000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.668815020000000,  0.834407510000000,  0.640530240000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.165592490000000,  0.331184980000000,  0.640530240000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 15    coordinates: [  0.165592490000000,  0.834407510000000,  0.640530240000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 16    coordinates: [  0.331184980000000,  0.165592490000000,  0.359469760000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 17    coordinates: [  0.834407510000000,  0.668815020000000,  0.359469760000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 18    coordinates: [  0.834407510000000,  0.165592490000000,  0.359469760000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 19    coordinates: [  0.784203520000000,  0.892101760000000,  0.886173000000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 20    coordinates: [  0.107898240000000,  0.215796480000000,  0.886173000000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 21    coordinates: [  0.107898240000000,  0.892101760000000,  0.886173000000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 22    coordinates: [  0.215796480000000,  0.107898240000000,  0.113827000000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 23    coordinates: [  0.892101760000000,  0.784203520000000,  0.113827000000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 24    coordinates: [  0.892101760000000,  0.107898240000000,  0.113827000000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 25    coordinates: [  0.335481680000000,  0.167740840000000,  0.973863570000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 26    coordinates: [  0.832259160000000,  0.664518320000000,  0.973863570000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 27    coordinates: [  0.832259160000000,  0.167740840000000,  0.973863570000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 28    coordinates: [  0.997851650000000,  0.498925830000000,  0.692803100000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 29    coordinates: [  0.501074170000000,  0.002148350000000,  0.692803100000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 30    coordinates: [  0.501074170000000,  0.498925830000000,  0.692803100000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 31    coordinates: [  0.450870190000000,  0.225435100000000,  0.219506340000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 32    coordinates: [  0.774564900000000,  0.549129810000000,  0.219506340000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 33    coordinates: [  0.774564900000000,  0.225435100000000,  0.219506340000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 34    coordinates: [  0.882463140000000,  0.441231570000000,  0.447160330000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 35    coordinates: [  0.558768430000000,  0.117536860000000,  0.447160330000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 36    coordinates: [  0.558768430000000,  0.441231570000000,  0.447160330000000 ]    mass: 10.811000    reduced_to: 12  - symbol: C  # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.277086840000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.056246500000000 ]    mass: 12.010700    reduced_to: 38  - symbol: C  # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 12.010700    reduced_to: 39  - symbol: C  # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.610420170000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.389579830000000 ]    mass: 12.010700    reduced_to: 38  - symbol: C  # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 39  - symbol: C  # 43    coordinates: [  0.666666670000000,  0.333333330000000,  0.943753500000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 44    coordinates: [  0.666666670000000,  0.333333330000000,  0.722913160000000 ]    mass: 12.010700    reduced_to: 38  - symbol: C  # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 12.010700    reduced_to: 39supercell:  lattice:  - [     5.619164230000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.809582120000000,     4.866338970000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.068275620000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.002148350000000,  0.501074170000000,  0.307196900000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.498925830000000,  0.997851650000000,  0.307196900000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.498925830000000,  0.501074170000000,  0.307196900000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.664518320000000,  0.832259160000000,  0.026136430000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.167740840000000,  0.335481680000000,  0.026136430000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.167740840000000,  0.832259160000000,  0.026136430000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.117536860000000,  0.558768430000000,  0.552839670000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.441231570000000,  0.882463140000000,  0.552839670000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.441231570000000,  0.558768430000000,  0.552839670000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.549129810000000,  0.774564900000000,  0.780493660000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.225435100000000,  0.450870190000000,  0.780493660000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.225435100000000,  0.774564900000000,  0.780493660000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.668815020000000,  0.834407510000000,  0.640530240000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.165592490000000,  0.331184980000000,  0.640530240000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 15    coordinates: [  0.165592490000000,  0.834407510000000,  0.640530240000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 16    coordinates: [  0.331184980000000,  0.165592490000000,  0.359469760000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 17    coordinates: [  0.834407510000000,  0.668815020000000,  0.359469760000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 18    coordinates: [  0.834407510000000,  0.165592490000000,  0.359469760000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 19    coordinates: [  0.784203520000000,  0.892101760000000,  0.886173000000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 20    coordinates: [  0.107898240000000,  0.215796480000000,  0.886173000000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 21    coordinates: [  0.107898240000000,  0.892101760000000,  0.886173000000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 22    coordinates: [  0.215796480000000,  0.107898240000000,  0.113827000000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 23    coordinates: [  0.892101760000000,  0.784203520000000,  0.113827000000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 24    coordinates: [  0.892101760000000,  0.107898240000000,  0.113827000000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 25    coordinates: [  0.335481680000000,  0.167740840000000,  0.973863570000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 26    coordinates: [  0.832259160000000,  0.664518320000000,  0.973863570000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 27    coordinates: [  0.832259160000000,  0.167740840000000,  0.973863570000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 28    coordinates: [  0.997851650000000,  0.498925830000000,  0.692803100000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 29    coordinates: [  0.501074170000000,  0.002148350000000,  0.692803100000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 30    coordinates: [  0.501074170000000,  0.498925830000000,  0.692803100000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 31    coordinates: [  0.450870190000000,  0.225435100000000,  0.219506340000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 32    coordinates: [  0.774564900000000,  0.549129810000000,  0.219506340000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 33    coordinates: [  0.774564900000000,  0.225435100000000,  0.219506340000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 34    coordinates: [  0.882463140000000,  0.441231570000000,  0.447160330000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 35    coordinates: [  0.558768430000000,  0.117536860000000,  0.447160330000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 36    coordinates: [  0.558768430000000,  0.441231570000000,  0.447160330000000 ]    mass: 10.811000    reduced_to: 12  - symbol: C  # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.277086840000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.056246500000000 ]    mass: 12.010700    reduced_to: 38  - symbol: C  # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 12.010700    reduced_to: 39  - symbol: C  # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.610420170000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.389579830000000 ]    mass: 12.010700    reduced_to: 38  - symbol: C  # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 39  - symbol: C  # 43    coordinates: [  0.666666670000000,  0.333333330000000,  0.943753500000000 ]    mass: 12.010700    reduced_to: 37  - symbol: C  # 44    coordinates: [  0.666666670000000,  0.333333330000000,  0.722913160000000 ]    mass: 12.010700    reduced_to: 38  - symbol: C  # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 12.010700    reduced_to: 39displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2792266100000000, -0.0383868900000000,  0.0299700800000000 ]  - [   0.0056022000000000,  0.0104510500000000, -0.0006600900000000 ]  - [   0.0264409800000000,  0.0015689400000000, -0.0016345600000000 ]  - [   0.0048253900000000,  0.0014687900000000,  0.0002311400000000 ]  - [   0.0014903700000000, -0.0032361600000000, -0.0002074000000000 ]  - [  -0.0013272800000000,  0.0015798000000000, -0.0006791500000000 ]  - [  -0.0025576700000000, -0.0021116200000000,  0.0028772500000000 ]  - [   0.0000123200000000, -0.0005475800000000, -0.0000016200000000 ]  - [   0.0001632500000000,  0.0000418500000000,  0.0011330500000000 ]  - [  -0.0001438600000000, -0.0001971300000000, -0.0001677300000000 ]  - [  -0.0000151200000000,  0.0003886500000000,  0.0001102200000000 ]  - [   0.0002442100000000, -0.0002063500000000, -0.0001400400000000 ]  - [   0.0006205800000000,  0.0004219400000000, -0.0002650200000000 ]  - [  -0.0002067900000000, -0.0013078300000000,  0.0008428400000000 ]  - [  -0.0010642900000000,  0.0000867100000000,  0.0001760000000000 ]  - [  -0.0015370100000000, -0.0042976800000000, -0.0003154300000000 ]  - [   0.0544190200000000, -0.0247089300000000, -0.0188150200000000 ]  - [   0.0161415800000000,  0.0028978100000000,  0.0001128300000000 ]  - [  -0.0004921300000000, -0.0004025100000000, -0.0008026000000000 ]  - [   0.0001414900000000,  0.0006541400000000, -0.0005241200000000 ]  - [   0.0003330800000000, -0.0001451300000000, -0.0003478900000000 ]  - [   0.0003545400000000, -0.0001020900000000, -0.0004369200000000 ]  - [  -0.0007004300000000, -0.0020573900000000,  0.0013044200000000 ]  - [  -0.0028641200000000, -0.0032351500000000, -0.0005352400000000 ]  - [   0.0006210200000000,  0.0004206100000000,  0.0004177800000000 ]  - [   0.0004244700000000, -0.0009307100000000, -0.0001482000000000 ]  - [  -0.0010542800000000,  0.0008023800000000,  0.0007898000000000 ]  - [   0.0014305700000000,  0.0003996300000000,  0.0006850200000000 ]  - [  -0.0000615900000000,  0.0000391200000000,  0.0000214400000000 ]  - [  -0.0003011000000000, -0.0001809600000000,  0.0001499600000000 ]  - [   0.0056308900000000,  0.0062213200000000,  0.0007851700000000 ]  - [   0.0450529300000000, -0.0020792100000000,  0.0211493800000000 ]  - [   0.0199163800000000,  0.0116980500000000,  0.0021220800000000 ]  - [   0.0191340600000000,  0.0063379900000000, -0.0093701400000000 ]  - [   0.0024074900000000,  0.0028388800000000, -0.0002176800000000 ]  - 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