# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/463c2de9-8973-4c7a-a676-ab4e5492cc76/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 B6As / R-3m (166) / materials id 624](https://mdr.nims.go.jp/datasets/bb2e9215-a0e0-47e2-b9c8-aa03cb1be2c7)

## 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:  - [     3.061270430000003,     1.767425306666665,     3.950429786666663 ] # a  - [    -3.061270429999997,     1.767425306666665,     3.950429786666663 ] # b  - [     0.000000000000003,    -3.534850613333335,     3.950429786666663 ] # c  points:  - symbol: B  # 1    coordinates: [  0.015655350000000,  0.015655360000002,  0.324636870000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.015655350000000,  0.324636880000002,  0.015655350000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.821623010000000,  0.272924220000001,  0.821623010000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.821623010000000,  0.821623020000001,  0.272924210000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.272924210000000,  0.821623020000001,  0.821623010000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.727075790000000,  0.178377000000000,  0.178376990000000 ]    mass: 10.811000  - symbol: B  # 7    coordinates: [  0.178376990000000,  0.727075800000000,  0.178376990000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.178376990000000,  0.178377000000000,  0.727075790000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.984344650000000,  0.675363110000002,  0.984344650000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.984344650000000,  0.984344630000002,  0.675363130000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.675363130000000,  0.984344630000002,  0.984344650000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.324636870000000,  0.015655360000002,  0.015655350000000 ]    mass: 10.811000  - symbol: As # 13    coordinates: [  0.600774430000000,  0.600774440000001,  0.600774430000000 ]    mass: 74.921600  - symbol: As # 14    coordinates: [  0.399225560000000,  0.399225570000000,  0.399225560000000 ]    mass: 74.921600  reciprocal_lattice: # without 2pi  - [     0.163330882205007,     0.094299128816367,     0.084379004648655 ] # a*  - [    -0.163330882205007,     0.094299128816367,     0.084379004648656 ] # b*  - [     0.000000000000000,    -0.188598257632734,     0.084379004648655 ] # c*unit_cell:  lattice:  - [     6.122540860000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.061270430000000,     5.302275920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.851289360000001 ] # c  points:  - symbol: B  # 1    coordinates: [  0.230339490000000,  0.460678990000000,  0.785315860000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.230339490000000,  0.769660510000000,  0.785315860000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.516232930000000,  0.483767070000000,  0.305390080000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.516232930000000,  0.032465870000000,  0.305390080000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.967534130000000,  0.483767070000000,  0.305390080000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.699132530000000,  0.849566270000000,  0.027943260000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.150433730000000,  0.849566270000000,  0.027943260000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.150433730000000,  0.300867470000000,  0.027943260000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.436327180000000,  0.563672820000000,  0.548017470000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.436327180000000,  0.872654340000000,  0.548017470000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.127345660000000,  0.563672820000000,  0.548017470000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.539321010000000,  0.769660510000000,  0.785315860000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.897006160000000,  0.794012330000000,  0.118649200000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.897006160000000,  0.102993840000000,  0.118649200000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 15    coordinates: [  0.182899600000000,  0.817100400000000,  0.638723410000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 16    coordinates: [  0.182899600000000,  0.365799200000000,  0.638723410000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 17    coordinates: [  0.634200800000000,  0.817100400000000,  0.638723410000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 18    coordinates: [  0.365799200000000,  0.182899600000000,  0.361276590000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 19    coordinates: [  0.817100400000000,  0.182899600000000,  0.361276590000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 20    coordinates: [  0.817100400000000,  0.634200800000000,  0.361276590000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 21    coordinates: [  0.102993840000000,  0.897006160000000,  0.881350800000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 22    coordinates: [  0.102993840000000,  0.205987670000000,  0.881350800000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 23    coordinates: [  0.794012330000000,  0.897006160000000,  0.881350800000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 24    coordinates: [  0.205987670000000,  0.102993840000000,  0.118649200000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 25    coordinates: [  0.563672820000000,  0.127345660000000,  0.451982530000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 26    coordinates: [  0.563672820000000,  0.436327180000000,  0.451982530000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 27    coordinates: [  0.849566270000000,  0.150433730000000,  0.972056740000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 28    coordinates: [  0.849566270000000,  0.699132530000000,  0.972056740000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 29    coordinates: [  0.300867470000000,  0.150433730000000,  0.972056740000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 30    coordinates: [  0.032465870000000,  0.516232930000000,  0.694609920000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 31    coordinates: [  0.483767070000000,  0.516232930000000,  0.694609920000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 32    coordinates: [  0.483767070000000,  0.967534130000000,  0.694609920000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 33    coordinates: [  0.769660510000000,  0.230339490000000,  0.214684140000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 34    coordinates: [  0.769660510000000,  0.539321010000000,  0.214684140000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 35    coordinates: [  0.460678990000000,  0.230339490000000,  0.214684140000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 36    coordinates: [  0.872654340000000,  0.436327180000000,  0.451982530000000 ]    mass: 10.811000    reduced_to: 12  - symbol: As # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.267441100000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.065892230000000 ]    mass: 74.921600    reduced_to: 38  - symbol: As # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.600774430000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.399225570000000 ]    mass: 74.921600    reduced_to: 38  - symbol: As # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.934107770000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 42    coordinates: [  0.666666670000000,  0.333333330000000,  0.732558900000000 ]    mass: 74.921600    reduced_to: 38supercell:  lattice:  - [     6.122540860000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.061270430000000,     5.302275920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.851289360000001 ] # c  points:  - symbol: B  # 1    coordinates: [  0.230339490000000,  0.460678990000000,  0.785315860000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.230339490000000,  0.769660510000000,  0.785315860000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.516232930000000,  0.483767070000000,  0.305390080000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.516232930000000,  0.032465870000000,  0.305390080000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.967534130000000,  0.483767070000000,  0.305390080000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.699132530000000,  0.849566270000000,  0.027943260000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.150433730000000,  0.849566270000000,  0.027943260000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.150433730000000,  0.300867470000000,  0.027943260000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 9    coordinates: [  0.436327180000000,  0.563672820000000,  0.548017470000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.436327180000000,  0.872654340000000,  0.548017470000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 11    coordinates: [  0.127345660000000,  0.563672820000000,  0.548017470000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.539321010000000,  0.769660510000000,  0.785315860000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.897006160000000,  0.794012330000000,  0.118649200000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.897006160000000,  0.102993840000000,  0.118649200000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 15    coordinates: [  0.182899600000000,  0.817100400000000,  0.638723410000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 16    coordinates: [  0.182899600000000,  0.365799200000000,  0.638723410000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 17    coordinates: [  0.634200800000000,  0.817100400000000,  0.638723410000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 18    coordinates: [  0.365799200000000,  0.182899600000000,  0.361276590000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 19    coordinates: [  0.817100400000000,  0.182899600000000,  0.361276590000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 20    coordinates: [  0.817100400000000,  0.634200800000000,  0.361276590000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 21    coordinates: [  0.102993840000000,  0.897006160000000,  0.881350800000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 22    coordinates: [  0.102993840000000,  0.205987670000000,  0.881350800000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 23    coordinates: [  0.794012330000000,  0.897006160000000,  0.881350800000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 24    coordinates: [  0.205987670000000,  0.102993840000000,  0.118649200000000 ]    mass: 10.811000    reduced_to: 12  - symbol: B  # 25    coordinates: [  0.563672820000000,  0.127345660000000,  0.451982530000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 26    coordinates: [  0.563672820000000,  0.436327180000000,  0.451982530000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 27    coordinates: [  0.849566270000000,  0.150433730000000,  0.972056740000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 28    coordinates: [  0.849566270000000,  0.699132530000000,  0.972056740000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 29    coordinates: [  0.300867470000000,  0.150433730000000,  0.972056740000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 30    coordinates: [  0.032465870000000,  0.516232930000000,  0.694609920000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 31    coordinates: [  0.483767070000000,  0.516232930000000,  0.694609920000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 32    coordinates: [  0.483767070000000,  0.967534130000000,  0.694609920000000 ]    mass: 10.811000    reduced_to: 8  - symbol: B  # 33    coordinates: [  0.769660510000000,  0.230339490000000,  0.214684140000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 34    coordinates: [  0.769660510000000,  0.539321010000000,  0.214684140000000 ]    mass: 10.811000    reduced_to: 10  - symbol: B  # 35    coordinates: [  0.460678990000000,  0.230339490000000,  0.214684140000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 36    coordinates: [  0.872654340000000,  0.436327180000000,  0.451982530000000 ]    mass: 10.811000    reduced_to: 12  - symbol: As # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.267441100000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.065892230000000 ]    mass: 74.921600    reduced_to: 38  - symbol: As # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.600774430000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.399225570000000 ]    mass: 74.921600    reduced_to: 38  - symbol: As # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.934107770000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 42    coordinates: [  0.666666670000000,  0.333333330000000,  0.732558900000000 ]    mass: 74.921600    reduced_to: 38displacements:- atom:    1  displacement:    [  -0.0050000000003311,  0.0086602540376532,  0.0000000000000000 ]  forces:  - [   0.0904361800000000, -0.1615002000000000,  0.0565140000000000 ]  - [  -0.0153064300000000,  0.0252676100000000, -0.0002461300000000 ]  - [  -0.0003315500000000,  0.0001311700000000, -0.0000866200000000 ]  - [  -0.0000375000000000,  0.0000222200000000,  0.0001098100000000 ]  - [   0.0003142900000000,  0.0000870400000000,  0.0002960100000000 ]  - [  -0.0005581200000000,  0.0002720800000000,  0.0010817700000000 ]  - [   0.0004497100000000,  0.0006310700000000, -0.0001629400000000 ]  - [  -0.0004777100000000, -0.0023190900000000,  0.0003944200000000 ]  - [  -0.0001107100000000,  0.0004400700000000,  0.0026660700000000 ]  - [  -0.0025223000000000,  0.0033884800000000,  0.0021059900000000 ]  - [   0.0026125800000000, -0.0013966200000000, -0.0029511900000000 ]  - [   0.0018077900000000,  0.0161108900000000, -0.0048446800000000 ]  - [  -0.0002770400000000,  0.0001825800000000,  0.0001420200000000 ]  - [  -0.0001160400000000, -0.0007842500000000,  0.0005944300000000 ]  - [  -0.0042866300000000,  0.0044628000000000, -0.0079132200000000 ]  - [  -0.0038209200000000,  0.0174635600000000,  0.0091645000000000 ]  - [   0.0018339400000000, -0.0007127200000000, -0.0055415700000000 ]  - [   0.0003758700000000,  0.0000864800000000, -0.0000712800000000 ]  - [  -0.0002438400000000,  0.0000161200000000,  0.0001249500000000 ]  - [  -0.0002059700000000, -0.0003788400000000,  0.0004688000000000 ]  - [  -0.0013359700000000,  0.0036290700000000, -0.0039349800000000 ]  - [  -0.0146972200000000,  0.0567550800000000, -0.0299970700000000 ]  - [  -0.0009148700000000,  0.0020347800000000,  0.0005638500000000 ]  - [  -0.0008180700000000,  0.0000355900000000,  0.0006158400000000 ]  - [  -0.0002743500000000,  0.0001821200000000, -0.0000107700000000 ]  - [   0.0003844900000000, -0.0005066200000000,  0.0001867300000000 ]  - [   0.0020449600000000, -0.0021434600000000,  0.0020759600000000 ]  - [  -0.0004390900000000,  0.0000755400000000, -0.0004781900000000 ]  - [  -0.0015450300000000,  0.0026764300000000, -0.0026629400000000 ]  - [  -0.0267762800000000,  0.0160361500000000, -0.0257677200000000 ]  - [  -0.0205034900000000,  0.0100881500000000,  0.0033455100000000 ]  - [   0.0025666100000000,  0.0080828100000000, -0.0060714200000000 ]  - [   0.0002982700000000, -0.0003191500000000,  0.0003929800000000 ]  - [   0.0000997100000000,  0.0001586900000000, -0.0001018800000000 ]  - [  -0.0000380600000000, -0.0003240900000000,  0.0001551500000000 ]  - [  -0.0008231500000000,  0.0006077000000000,  0.0003822100000000 ]  - [  -0.0001529500000000,  0.0002635500000000, -0.0003553700000000 ]  - [   0.0002166000000000, -0.0009283700000000,  0.0005435000000000 ]  - [   0.0002553500000000,  0.0021230900000000,  0.0055735000000000 ]  - [  -0.0002186000000000,  0.0013131300000000, -0.0001629600000000 ]  - [   0.0005350800000000,  0.0001080900000000, -0.0002269700000000 ]  - [  -0.0073995200000000, -0.0014187400000000,  0.0040898800000000 ]- atom:    1  displacement:    [   0.0050000000003311, -0.0086602540376532,  0.0000000000000000 ]  forces:  - [  -0.0881138400000000,  0.1599051700000000, -0.0573153000000000 ]  - [   0.0139690900000000, -0.0230055700000000,  0.0000685700000000 ]  - [   0.0003368200000000, -0.0001362000000000,  0.0000906800000000 ]  - [   0.0000379600000000, -0.0000092100000000, -0.0001061500000000 ]  - 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