# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d4d723f4-43a4-4bb8-982f-ea6ef3a9ac63/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 B6P / R-3m (166) / materials id 28395](https://mdr.nims.go.jp/datasets/580b4064-2b94-424a-b710-ae8616085271)

## 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:  - [     2.986096433333336,     1.724023579999998,     3.931964146666662 ] # a  - [    -2.986096436666663,     1.724023579999998,     3.931964146666662 ] # b  - [     0.000000003333336,    -3.448047160000001,     3.931964146666662 ] # c  points:  - symbol: B  # 1    coordinates: [  0.183895430000000,  0.717417090000000,  0.183895430000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.183895430000000,  0.183895430000000,  0.717417090000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.717417090000000,  0.183895430000000,  0.183895430000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.282582920000000,  0.816104570000001,  0.816104580000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.816104580000000,  0.282582910000001,  0.816104580000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.816104580000000,  0.816104570000001,  0.282582920000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.013255160000000,  0.326183010000002,  0.013255160000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.013255160000000,  0.013255170000002,  0.326183000000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.326183000000000,  0.013255170000002,  0.013255160000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.673817000000000,  0.986744850000002,  0.986744840000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.986744840000000,  0.673817010000002,  0.986744840000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.986744840000000,  0.986744850000002,  0.673817000000000 ]    mass: 10.811000  - symbol: P  # 13    coordinates: [  0.405137000000000,  0.405137010000000,  0.405137000000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.594863000000000,  0.594863010000001,  0.594863000000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [     0.167442683410859,     0.096673078535119,     0.084775272840653 ] # a*  - [    -0.167442683410859,     0.096673078211375,     0.084775272840654 ] # b*  - [     0.000000000000000,    -0.193346156746495,     0.084775272840653 ] # c*unit_cell:  lattice:  - [     5.972192870000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.986096440000000,     5.172070740000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.795892439999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.155492780000000,  0.844507220000000,  0.028402650000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.155492780000000,  0.310985560000000,  0.028402650000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.689014440000000,  0.844507220000000,  0.028402650000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.977652230000000,  0.488826110000000,  0.304930690000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.511173890000000,  0.488826110000000,  0.304930690000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.511173890000000,  0.022347770000000,  0.304930690000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.229024050000000,  0.770975950000000,  0.784231110000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.229024050000000,  0.458048110000000,  0.784231110000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.541951890000000,  0.770975950000000,  0.784231110000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.124714770000000,  0.562357390000000,  0.549102230000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.437642610000000,  0.562357390000000,  0.549102230000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.437642610000000,  0.875285230000000,  0.549102230000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.822159440000000,  0.177840560000000,  0.361735980000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.822159440000000,  0.644318890000000,  0.361735980000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 15    coordinates: [  0.355681110000000,  0.177840560000000,  0.361735980000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 16    coordinates: [  0.644318890000000,  0.822159440000000,  0.638264020000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 17    coordinates: [  0.177840560000000,  0.822159440000000,  0.638264020000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 18    coordinates: [  0.177840560000000,  0.355681110000000,  0.638264020000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 19    coordinates: [  0.895690720000000,  0.104309280000000,  0.117564440000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 20    coordinates: [  0.895690720000000,  0.791381440000000,  0.117564440000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 21    coordinates: [  0.208618560000000,  0.104309280000000,  0.117564440000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 22    coordinates: [  0.791381440000000,  0.895690720000000,  0.882435560000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 23    coordinates: [  0.104309280000000,  0.895690720000000,  0.882435560000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 24    coordinates: [  0.104309280000000,  0.208618560000000,  0.882435560000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 25    coordinates: [  0.488826110000000,  0.511173890000000,  0.695069310000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 26    coordinates: [  0.488826110000000,  0.977652230000000,  0.695069310000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 27    coordinates: [  0.022347770000000,  0.511173890000000,  0.695069310000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 28    coordinates: [  0.310985560000000,  0.155492780000000,  0.971597350000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 29    coordinates: [  0.844507220000000,  0.155492780000000,  0.971597350000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 30    coordinates: [  0.844507220000000,  0.689014440000000,  0.971597350000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 31    coordinates: [  0.562357390000000,  0.437642610000000,  0.450897770000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 32    coordinates: [  0.562357390000000,  0.124714770000000,  0.450897770000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 33    coordinates: [  0.875285230000000,  0.437642610000000,  0.450897770000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 34    coordinates: [  0.458048110000000,  0.229024050000000,  0.215768890000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 35    coordinates: [  0.770975950000000,  0.229024050000000,  0.215768890000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 36    coordinates: [  0.770975950000000,  0.541951890000000,  0.215768890000000 ]    mass: 10.811000    reduced_to: 12  - symbol: P  # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.071803670000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.261529670000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.405137000000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.594863000000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.738470330000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 42    coordinates: [  0.666666670000000,  0.333333330000000,  0.928196330000000 ]    mass: 30.973762    reduced_to: 38supercell:  lattice:  - [     5.972192870000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.986096440000000,     5.172070740000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.795892439999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.155492780000000,  0.844507220000000,  0.028402650000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.155492780000000,  0.310985560000000,  0.028402650000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.689014440000000,  0.844507220000000,  0.028402650000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.977652230000000,  0.488826110000000,  0.304930690000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.511173890000000,  0.488826110000000,  0.304930690000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.511173890000000,  0.022347770000000,  0.304930690000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.229024050000000,  0.770975950000000,  0.784231110000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.229024050000000,  0.458048110000000,  0.784231110000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.541951890000000,  0.770975950000000,  0.784231110000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.124714770000000,  0.562357390000000,  0.549102230000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.437642610000000,  0.562357390000000,  0.549102230000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.437642610000000,  0.875285230000000,  0.549102230000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.822159440000000,  0.177840560000000,  0.361735980000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.822159440000000,  0.644318890000000,  0.361735980000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 15    coordinates: [  0.355681110000000,  0.177840560000000,  0.361735980000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 16    coordinates: [  0.644318890000000,  0.822159440000000,  0.638264020000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 17    coordinates: [  0.177840560000000,  0.822159440000000,  0.638264020000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 18    coordinates: [  0.177840560000000,  0.355681110000000,  0.638264020000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 19    coordinates: [  0.895690720000000,  0.104309280000000,  0.117564440000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 20    coordinates: [  0.895690720000000,  0.791381440000000,  0.117564440000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 21    coordinates: [  0.208618560000000,  0.104309280000000,  0.117564440000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 22    coordinates: [  0.791381440000000,  0.895690720000000,  0.882435560000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 23    coordinates: [  0.104309280000000,  0.895690720000000,  0.882435560000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 24    coordinates: [  0.104309280000000,  0.208618560000000,  0.882435560000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 25    coordinates: [  0.488826110000000,  0.511173890000000,  0.695069310000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 26    coordinates: [  0.488826110000000,  0.977652230000000,  0.695069310000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 27    coordinates: [  0.022347770000000,  0.511173890000000,  0.695069310000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 28    coordinates: [  0.310985560000000,  0.155492780000000,  0.971597350000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 29    coordinates: [  0.844507220000000,  0.155492780000000,  0.971597350000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 30    coordinates: [  0.844507220000000,  0.689014440000000,  0.971597350000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 31    coordinates: [  0.562357390000000,  0.437642610000000,  0.450897770000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 32    coordinates: [  0.562357390000000,  0.124714770000000,  0.450897770000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 33    coordinates: [  0.875285230000000,  0.437642610000000,  0.450897770000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 34    coordinates: [  0.458048110000000,  0.229024050000000,  0.215768890000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 35    coordinates: [  0.770975950000000,  0.229024050000000,  0.215768890000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 36    coordinates: [  0.770975950000000,  0.541951890000000,  0.215768890000000 ]    mass: 10.811000    reduced_to: 12  - symbol: P  # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.071803670000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.261529670000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.405137000000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.594863000000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.738470330000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 42    coordinates: [  0.666666670000000,  0.333333330000000,  0.928196330000000 ]    mass: 30.973762    reduced_to: 38displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2933465100000000,  0.0462527500000000, -0.0271186000000000 ]  - [   0.0004269500000000, -0.0073622800000000, -0.0007918300000000 ]  - [   0.0210308900000000, -0.0046023000000000,  0.0007486200000000 ]  - [  -0.0004172300000000,  0.0002538400000000, -0.0001991700000000 ]  - [   0.0014686500000000,  0.0000101000000000, -0.0002761800000000 ]  - [  -0.0000233900000000, -0.0000227700000000, -0.0002281900000000 ]  - [  -0.0021377800000000,  0.0017074000000000, -0.0039100900000000 ]  - [   0.0001908400000000,  0.0006261700000000,  0.0000827900000000 ]  - [   0.0003896300000000, -0.0002624700000000, -0.0011345100000000 ]  - [   0.0002667200000000,  0.0001048100000000, -0.0000967800000000 ]  - [   0.0000399900000000,  0.0000220000000000,  0.0000455800000000 ]  - [   0.0000026000000000, -0.0003661200000000, -0.0001944100000000 ]  - [   0.0003376700000000, -0.0003418600000000, -0.0003362500000000 ]  - [   0.0000242300000000, -0.0001188300000000,  0.0006118300000000 ]  - [   0.0000592300000000,  0.0000317300000000, -0.0002494800000000 ]  - [  -0.0001202400000000,  0.0002385500000000, -0.0001789700000000 ]  - [   0.0010817000000000, -0.0003848500000000, -0.0006271300000000 ]  - [  -0.0000950600000000, -0.0002221000000000, -0.0000015000000000 ]  - [   0.0058879000000000, -0.0064014900000000, -0.0008024200000000 ]  - [   0.0492979400000000,  0.0024738700000000, -0.0252373400000000 ]  - [   0.0198752200000000, -0.0111522000000000, -0.0026093100000000 ]  - [   0.0056872400000000, -0.0033609200000000,  0.0049922300000000 ]  - [   0.0185254000000000, -0.0061965500000000,  0.0064330200000000 ]  - [   0.0025983500000000, -0.0034628000000000,  0.0000866200000000 ]  - [   0.0003348000000000, -0.0003403400000000,  0.0002555500000000 ]  - [  -0.0000372300000000, -0.0000853800000000, -0.0009006400000000 ]  - [   0.0000593400000000,  0.0001006100000000, -0.0001484800000000 ]  - [   0.0176726200000000, -0.0005561400000000, -0.0010765800000000 ]  - [   0.0011653000000000,  0.0012198300000000,  0.0000199800000000 ]  - [   0.0559894900000000,  0.0223550000000000,  0.0221788000000000 ]  - [  -0.0002496300000000,  0.0004022100000000,  0.0001425700000000 ]  - [  -0.0001299100000000, -0.0003701800000000,  0.0000426200000000 ]  - [   0.0001359800000000,  0.0002325000000000,  0.0001287600000000 ]  - [  -0.0030421000000000,  0.0034400800000000,  0.0009328900000000 ]  - [   0.0003586800000000,  0.0002512100000000,  0.0008486900000000 ]  - [  -0.0004760500000000,  0.0021353400000000, -0.0002983600000000 ]  - [   0.1001151700000000, -0.0453963900000000,  0.0252259000000000 ]  - [  -0.0009158500000000,  0.0006476900000000,  0.0055986300000000 ]  - [   0.0001052200000000, -0.0001924400000000,  0.0001248100000000 ]  - [   0.0001611300000000, -0.0000146000000000,  0.0002348500000000 ]  - [   0.0005734100000000, -0.0004700900000000,  0.0003871900000000 ]  - [  -0.0028713100000000,  0.0091774100000000, -0.0027057000000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.2937921800000000, -0.0409327500000000,  0.0249253300000000 ]  - [  -0.0003624600000000,  0.0074147100000000,  0.0008076500000000 ]  - [  -0.0211972600000000,  0.0045443500000000, -0.0007164700000000 ]  - [   0.0004736600000000, -0.0002177100000000,  0.0001655600000000 ]  - 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