# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/34c70cf5-e0ad-4050-8af2-5979456492b2/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 Sn3PO4F3 / R3 (146) / materials id 546757](https://mdr.nims.go.jp/datasets/95cf0d7e-a0e5-4afc-bfd0-b0c62027670f)

## 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: "R3"  number: 146  Hall_symbol: "R 3"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,   3 ]primitive_cell:  lattice:  - [     5.904366803333339,     3.408887673333330,     1.537497019999998 ] # a  - [    -5.904366726666661,     3.408887813333330,     1.537497019999998 ] # b  - [    -0.000000076666661,    -6.817775486666670,     1.537497019999998 ] # c  points:  - symbol: F  # 1    coordinates: [  0.636870830000000,  0.175414230000002,  0.511765560000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.511765560000000,  0.636870810000001,  0.175414260000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.175414250000000,  0.511765540000000,  0.636870820000000 ]    mass: 18.998403  - symbol: Sn # 4    coordinates: [  0.359606100000000,  0.721618070000000,  0.370538540000000 ]    mass: 118.710000  - symbol: Sn # 5    coordinates: [  0.370538540000000,  0.359606150000001,  0.721618040000000 ]    mass: 118.710000  - symbol: Sn # 6    coordinates: [  0.721618040000000,  0.370538580000002,  0.359606100000000 ]    mass: 118.710000  - symbol: O  # 7    coordinates: [  0.335059410000000,  0.335059400000002,  0.335059410000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.824918900000000,  0.042553380000002,  0.826556710000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.042553360000000,  0.826556710000001,  0.824918900000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.826556700000000,  0.824918910000003,  0.042553370000000 ]    mass: 15.999400  - symbol: P  # 11    coordinates: [  0.994100240000000,  0.994100250000002,  0.994100240000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [     0.084683086827589,     0.048891801657719,     0.216802588230924 ] # a*  - [    -0.084683085668303,     0.048891803562261,     0.216802588230925 ] # b*  - [    -0.000000001159286,    -0.097783605219979,     0.216802588230924 ] # c*unit_cell:  lattice:  - [    11.808733530000000,    -0.000000140000000,     0.000000000000000 ] # a  - [    -5.904366650000000,    10.226663300000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.612491060000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.862187290000000,  0.262917980000000,  0.774683540000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.070415350000000,  0.265935950000000,  0.441350210000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.067397380000000,  0.471146050000000,  0.108016870000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.528853950000000,  0.596251320000000,  0.108016870000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.737082020000000,  0.599269280000000,  0.774683540000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 6    coordinates: [  0.734064050000000,  0.804479380000000,  0.441350210000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 7    coordinates: [  0.195520620000000,  0.929584650000000,  0.441350210000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.403748680000000,  0.932602620000000,  0.108016870000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 9    coordinates: [  0.400730720000000,  0.137812710000000,  0.774683540000000 ]    mass: 18.998403    reduced_to: 3  - symbol: Sn # 10    coordinates: [  0.209018530000000,  0.780049030000000,  0.150587570000000 ]    mass: 118.710000    reduced_to: 10  - symbol: Sn # 11    coordinates: [  0.886617630000000,  0.762302870000000,  0.483920910000000 ]    mass: 118.710000    reduced_to: 11  - symbol: Sn # 12    coordinates: [  0.904363800000000,  0.457648140000000,  0.817254240000000 ]    mass: 118.710000    reduced_to: 12  - symbol: Sn # 13    coordinates: [  0.875685200000000,  0.113382370000000,  0.483920910000000 ]    mass: 118.710000    reduced_to: 10  - symbol: Sn # 14    coordinates: [  0.553284300000000,  0.095636200000000,  0.817254240000000 ]    mass: 118.710000    reduced_to: 11  - symbol: Sn # 15    coordinates: [  0.571030460000000,  0.790981470000000,  0.150587570000000 ]    mass: 118.710000    reduced_to: 12  - symbol: Sn # 16    coordinates: [  0.542351860000000,  0.446715700000000,  0.817254240000000 ]    mass: 118.710000    reduced_to: 10  - symbol: Sn # 17    coordinates: [  0.219950970000000,  0.428969540000000,  0.150587570000000 ]    mass: 118.710000    reduced_to: 11  - symbol: Sn # 18    coordinates: [  0.237697130000000,  0.124314800000000,  0.483920910000000 ]    mass: 118.710000    reduced_to: 12  - symbol: O  # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.668392740000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.260242570000000,  0.738119620000000,  0.564676330000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.811210370000000,  0.406424090000000,  0.231342990000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.928547040000000,  0.855456290000000,  0.898009660000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.001726080000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.926909240000000,  0.071452960000000,  0.898009660000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 25    coordinates: [  0.477877040000000,  0.739757430000000,  0.564676330000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 26    coordinates: [  0.595213710000000,  0.188789630000000,  0.231342990000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.335059410000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.593575910000000,  0.404786290000000,  0.231342990000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 29    coordinates: [  0.144543710000000,  0.073090760000000,  0.898009660000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 30    coordinates: [  0.261880380000000,  0.522122960000000,  0.564676330000000 ]    mass: 15.999400    reduced_to: 22  - symbol: P  # 31    coordinates: [  0.333333330000000,  0.666666670000000,  0.660766910000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.994100250000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.327433580000000 ]    mass: 30.973762    reduced_to: 31supercell:  lattice:  - [    11.808733530000000,    -0.000000140000000,     0.000000000000000 ] # a  - [    -5.904366650000000,    10.226663300000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.837473180000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.862187290000000,  0.262917980000000,  0.258227846666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.862187290000000,  0.262917980000000,  0.591561180000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.862187290000000,  0.262917980000000,  0.924894513333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.070415350000000,  0.265935950000000,  0.147116736666667 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.070415350000000,  0.265935950000000,  0.480450070000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 6    coordinates: [  0.070415350000000,  0.265935950000000,  0.813783403333333 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 7    coordinates: [  0.067397380000000,  0.471146050000000,  0.036005623333333 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.067397380000000,  0.471146050000000,  0.369338956666667 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 9    coordinates: [  0.067397380000000,  0.471146050000000,  0.702672290000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 10    coordinates: [  0.528853950000000,  0.596251320000000,  0.036005623333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 11    coordinates: [  0.528853950000000,  0.596251320000000,  0.369338956666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 12    coordinates: [  0.528853950000000,  0.596251320000000,  0.702672290000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 13    coordinates: [  0.737082020000000,  0.599269280000000,  0.258227846666667 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 14    coordinates: [  0.737082020000000,  0.599269280000000,  0.591561180000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 15    coordinates: [  0.737082020000000,  0.599269280000000,  0.924894513333333 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 16    coordinates: [  0.734064050000000,  0.804479380000000,  0.147116736666667 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 17    coordinates: [  0.734064050000000,  0.804479380000000,  0.480450070000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 18    coordinates: [  0.734064050000000,  0.804479380000000,  0.813783403333333 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 19    coordinates: [  0.195520620000000,  0.929584650000000,  0.147116736666667 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 20    coordinates: [  0.195520620000000,  0.929584650000000,  0.480450070000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 21    coordinates: [  0.195520620000000,  0.929584650000000,  0.813783403333333 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 22    coordinates: [  0.403748680000000,  0.932602620000000,  0.036005623333333 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 23    coordinates: [  0.403748680000000,  0.932602620000000,  0.369338956666667 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 24    coordinates: [  0.403748680000000,  0.932602620000000,  0.702672290000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 25    coordinates: [  0.400730720000000,  0.137812710000000,  0.258227846666667 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 26    coordinates: [  0.400730720000000,  0.137812710000000,  0.591561180000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 27    coordinates: [  0.400730720000000,  0.137812710000000,  0.924894513333333 ]    mass: 18.998403    reduced_to: 7  - symbol: Sn # 28    coordinates: [  0.209018530000000,  0.780049030000000,  0.050195856666667 ]    mass: 118.710000    reduced_to: 28  - symbol: Sn # 29    coordinates: [  0.209018530000000,  0.780049030000000,  0.383529190000000 ]    mass: 118.710000    reduced_to: 28  - symbol: Sn # 30    coordinates: [  0.209018530000000,  0.780049030000000,  0.716862523333333 ]    mass: 118.710000    reduced_to: 28  - symbol: Sn # 31    coordinates: [  0.886617630000000,  0.762302870000000,  0.161306970000000 ]    mass: 118.710000    reduced_to: 31  - symbol: Sn # 32    coordinates: [  0.886617630000000,  0.762302870000000,  0.494640303333333 ]    mass: 118.710000    reduced_to: 31  - symbol: Sn # 33    coordinates: [  0.886617630000000,  0.762302870000000,  0.827973636666667 ]    mass: 118.710000    reduced_to: 31  - symbol: Sn # 34    coordinates: [  0.904363800000000,  0.457648140000000,  0.272418080000000 ]    mass: 118.710000    reduced_to: 34  - symbol: Sn # 35    coordinates: [  0.904363800000000,  0.457648140000000,  0.605751413333333 ]    mass: 118.710000    reduced_to: 34  - symbol: Sn # 36    coordinates: [  0.904363800000000,  0.457648140000000,  0.939084746666667 ]    mass: 118.710000    reduced_to: 34  - symbol: Sn # 37    coordinates: [  0.875685200000000,  0.113382370000000,  0.161306970000000 ]    mass: 118.710000    reduced_to: 28  - symbol: Sn # 38    coordinates: [  0.875685200000000,  0.113382370000000,  0.494640303333333 ]    mass: 118.710000    reduced_to: 28  - symbol: Sn # 39    coordinates: [  0.875685200000000,  0.113382370000000,  0.827973636666667 ]    mass: 118.710000    reduced_to: 28  - symbol: Sn # 40    coordinates: [  0.553284300000000,  0.095636200000000,  0.272418080000000 ]    mass: 118.710000    reduced_to: 31  - symbol: Sn # 41    coordinates: [  0.553284300000000,  0.095636200000000,  0.605751413333333 ]    mass: 118.710000    reduced_to: 31  - symbol: Sn # 42    coordinates: [  0.553284300000000,  0.095636200000000,  0.939084746666667 ]    mass: 118.710000    reduced_to: 31  - symbol: Sn # 43    coordinates: [  0.571030460000000,  0.790981470000000,  0.050195856666667 ]    mass: 118.710000    reduced_to: 34  - symbol: Sn # 44    coordinates: [  0.571030460000000,  0.790981470000000,  0.383529190000000 ]    mass: 118.710000    reduced_to: 34  - symbol: Sn # 45    coordinates: [  0.571030460000000,  0.790981470000000,  0.716862523333333 ]    mass: 118.710000    reduced_to: 34  - symbol: Sn # 46    coordinates: [  0.542351860000000,  0.446715700000000,  0.272418080000000 ]    mass: 118.710000    reduced_to: 28  - symbol: Sn # 47    coordinates: [  0.542351860000000,  0.446715700000000,  0.605751413333333 ]    mass: 118.710000    reduced_to: 28  - symbol: Sn # 48    coordinates: [  0.542351860000000,  0.446715700000000,  0.939084746666667 ]    mass: 118.710000    reduced_to: 28  - symbol: Sn # 49    coordinates: [  0.219950970000000,  0.428969540000000,  0.050195856666667 ]    mass: 118.710000    reduced_to: 31  - symbol: Sn # 50    coordinates: [  0.219950970000000,  0.428969540000000,  0.383529190000000 ]    mass: 118.710000    reduced_to: 31  - symbol: Sn # 51    coordinates: [  0.219950970000000,  0.428969540000000,  0.716862523333333 ]    mass: 118.710000    reduced_to: 31  - symbol: Sn # 52    coordinates: [  0.237697130000000,  0.124314800000000,  0.161306970000000 ]    mass: 118.710000    reduced_to: 34  - symbol: Sn # 53    coordinates: [  0.237697130000000,  0.124314800000000,  0.494640303333333 ]    mass: 118.710000    reduced_to: 34  - symbol: Sn # 54    coordinates: [  0.237697130000000,  0.124314800000000,  0.827973636666667 ]    mass: 118.710000    reduced_to: 34  - symbol: O  # 55    coordinates: [  0.666666670000000,  0.333333330000000,  0.222797580000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.666666670000000,  0.333333330000000,  0.556130913333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.666666670000000,  0.333333330000000,  0.889464246666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.260242570000000,  0.738119620000000,  0.188225443333333 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.260242570000000,  0.738119620000000,  0.521558776666667 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 60    coordinates: [  0.260242570000000,  0.738119620000000,  0.854892110000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 61    coordinates: [  0.811210370000000,  0.406424090000000,  0.077114330000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.811210370000000,  0.406424090000000,  0.410447663333333 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.811210370000000,  0.406424090000000,  0.743780996666667 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.928547040000000,  0.855456290000000,  0.299336553333333 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.928547040000000,  0.855456290000000,  0.632669886666667 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 66    coordinates: [  0.928547040000000,  0.855456290000000,  0.966003220000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 67    coordinates: [  0.333333330000000,  0.666666670000000,  0.000575360000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 68    coordinates: [  0.333333330000000,  0.666666670000000,  0.333908693333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 69    coordinates: [  0.333333330000000,  0.666666670000000,  0.667242026666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 70    coordinates: [  0.926909240000000,  0.071452960000000,  0.299336553333333 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 71    coordinates: [  0.926909240000000,  0.071452960000000,  0.632669886666667 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 72    coordinates: [  0.926909240000000,  0.071452960000000,  0.966003220000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 73    coordinates: [  0.477877040000000,  0.739757430000000,  0.188225443333333 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 74    coordinates: [  0.477877040000000,  0.739757430000000,  0.521558776666667 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 75    coordinates: [  0.477877040000000,  0.739757430000000,  0.854892110000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 76    coordinates: [  0.595213710000000,  0.188789630000000,  0.077114330000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 77    coordinates: [  0.595213710000000,  0.188789630000000,  0.410447663333333 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 78    coordinates: [  0.595213710000000,  0.188789630000000,  0.743780996666667 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 79    coordinates: [  0.000000000000000,  0.000000000000000,  0.111686470000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.000000000000000,  0.000000000000000,  0.445019803333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.778353136666667 ]    mass: 15.999400    reduced_to: 55  - 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