# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6af5e09d-65c1-4246-b1c3-527b725ea57e/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 SrAl3P2(HO2)7 / R3m (160) / materials id 42458](https://mdr.nims.go.jp/datasets/4a89789d-2957-4b86-8c23-ca0bcba7cd1d)

## 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: "R3m"  number: 160  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:  - [     3.564575056666671,     2.058008373333331,     5.206167403333328 ] # a  - [    -3.564575063333330,     2.058008373333331,     5.206167403333328 ] # b  - [     0.000000006666670,    -4.116016746666668,     5.206167403333328 ] # c  points:  - symbol: Al # 1    coordinates: [  0.998193580000000,  0.998193570000001,  0.502448610000000 ]    mass: 26.981539  - symbol: Al # 2    coordinates: [  0.998193580000000,  0.502448600000001,  0.998193580000000 ]    mass: 26.981539  - symbol: Al # 3    coordinates: [  0.502448610000000,  0.998193570000002,  0.998193580000000 ]    mass: 26.981539  - symbol: H  # 4    coordinates: [  0.693322900000000,  0.693322890000001,  0.286417320000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.693322900000000,  0.286417310000001,  0.693322900000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.724027460000000,  0.294124970000000,  0.294124950000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.286417320000000,  0.693322890000001,  0.693322900000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.478677790000000,  0.478677800000000,  0.478677790000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.294124950000000,  0.294124970000000,  0.724027460000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.294124950000000,  0.724027480000000,  0.294124950000000 ]    mass: 1.007940  - symbol: O  # 11    coordinates: [  0.836069290000000,  0.836069280000001,  0.480931890000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.836069290000000,  0.480931880000001,  0.836069290000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.480931890000000,  0.836069280000001,  0.836069290000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.585019340000000,  0.585019350000001,  0.585019340000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.740516960000000,  0.112543440000001,  0.740516960000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.740516960000000,  0.740516970000000,  0.112543430000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.892765380000000,  0.258444240000000,  0.258444250000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.112543430000000,  0.740516970000000,  0.740516960000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.258444250000000,  0.258444240000000,  0.892765380000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.258444250000000,  0.892765370000000,  0.258444250000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.413225860000000,  0.413225870000000,  0.413225860000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.520403100000000,  0.164576830000003,  0.164576820000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.164576820000000,  0.164576830000003,  0.520403100000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.164576820000000,  0.520403110000003,  0.164576820000000 ]    mass: 15.999400  - symbol: P  # 25    coordinates: [  0.684898640000000,  0.684898650000001,  0.684898640000000 ]    mass: 30.973762  - symbol: P  # 26    coordinates: [  0.311377970000000,  0.311377980000003,  0.311377970000000 ]    mass: 30.973762  - symbol: Sr # 27    coordinates: [  0.999765760000000,  0.999765770000002,  0.999765760000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.140269174188746,     0.080984445590123,     0.064026626020499 ] # a*  - [    -0.140269174188746,     0.080984445135738,     0.064026626020499 ] # b*  - [     0.000000000000000,    -0.161968890725861,     0.064026626020499 ] # c*unit_cell:  lattice:  - [     7.129150120000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.564575070000000,     6.174025120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.618502210000001 ] # c  points:  - symbol: Al # 1    coordinates: [  0.498581660000000,  0.997163310000000,  0.499611920000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.498581660000000,  0.501418340000000,  0.499611920000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.002836690000000,  0.501418340000000,  0.499611920000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.165248330000000,  0.330496650000000,  0.832945250000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 5    coordinates: [  0.165248330000000,  0.834751670000000,  0.832945250000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 6    coordinates: [  0.669503350000000,  0.834751670000000,  0.832945250000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 7    coordinates: [  0.831914990000000,  0.663829980000000,  0.166278590000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 8    coordinates: [  0.831914990000000,  0.168085010000000,  0.166278590000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 9    coordinates: [  0.336170020000000,  0.168085010000000,  0.166278590000000 ]    mass: 26.981539    reduced_to: 3  - symbol: H  # 10    coordinates: [  0.468968530000000,  0.937937050000000,  0.224354370000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.468968530000000,  0.531031470000000,  0.224354370000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.619935000000000,  0.809967510000000,  0.104092460000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.062062950000000,  0.531031470000000,  0.224354370000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.145344460000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.190032490000000,  0.380065000000000,  0.104092460000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.190032490000000,  0.809967510000000,  0.104092460000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.135635190000000,  0.271270390000000,  0.557687700000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 18    coordinates: [  0.135635190000000,  0.864364810000000,  0.557687700000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 19    coordinates: [  0.286601670000000,  0.143300840000000,  0.437425790000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 20    coordinates: [  0.728729610000000,  0.864364810000000,  0.557687700000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.478677790000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 22    coordinates: [  0.856699160000000,  0.713398330000000,  0.437425790000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 23    coordinates: [  0.856699160000000,  0.143300840000000,  0.437425790000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 24    coordinates: [  0.802301860000000,  0.604603720000000,  0.891021030000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 25    coordinates: [  0.802301860000000,  0.197698140000000,  0.891021030000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 26    coordinates: [  0.953268330000000,  0.476634170000000,  0.770759120000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 27    coordinates: [  0.395396280000000,  0.197698140000000,  0.891021030000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.812011130000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 29    coordinates: [  0.523365830000000,  0.046731670000000,  0.770759120000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 30    coordinates: [  0.523365830000000,  0.476634170000000,  0.770759120000000 ]    mass: 1.007940    reduced_to: 16  - symbol: O  # 31    coordinates: [  0.451712470000000,  0.903424930000000,  0.384356820000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.451712470000000,  0.548287530000000,  0.384356820000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.096575070000000,  0.548287530000000,  0.384356820000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.251686010000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.542657840000000,  0.457342160000000,  0.197859120000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.542657840000000,  0.085315690000000,  0.197859120000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.756214090000000,  0.878107040000000,  0.136551290000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.914684310000000,  0.457342160000000,  0.197859120000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.121892960000000,  0.243785910000000,  0.136551290000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.121892960000000,  0.878107040000000,  0.136551290000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.079892530000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.570550850000000,  0.785275430000000,  0.949852250000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.214724570000000,  0.429449150000000,  0.949852250000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.214724570000000,  0.785275430000000,  0.949852250000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.118379140000000,  0.236758270000000,  0.717690160000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 46    coordinates: [  0.118379140000000,  0.881620860000000,  0.717690160000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 47    coordinates: [  0.763241730000000,  0.881620860000000,  0.717690160000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.585019340000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 49    coordinates: [  0.209324510000000,  0.790675490000000,  0.531192450000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 50    coordinates: [  0.209324510000000,  0.418649030000000,  0.531192450000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 51    coordinates: [  0.422880760000000,  0.211440370000000,  0.469884620000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 52    coordinates: [  0.581350970000000,  0.790675490000000,  0.531192450000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 53    coordinates: [  0.788559630000000,  0.577119240000000,  0.469884620000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 54    coordinates: [  0.788559630000000,  0.211440370000000,  0.469884620000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.413225860000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 56    coordinates: [  0.237217510000000,  0.118608760000000,  0.283185580000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 57    coordinates: [  0.881391240000000,  0.762782490000000,  0.283185580000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 58    coordinates: [  0.881391240000000,  0.118608760000000,  0.283185580000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 59    coordinates: [  0.785045810000000,  0.570091600000000,  0.051023490000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 60    coordinates: [  0.785045810000000,  0.214954190000000,  0.051023490000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 61    coordinates: [  0.429908400000000,  0.214954190000000,  0.051023490000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 62    coordinates: [  0.666666670000000,  0.333333330000000,  0.918352680000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 63    coordinates: [  0.875991180000000,  0.124008820000000,  0.864525780000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 64    coordinates: [  0.875991180000000,  0.751982360000000,  0.864525780000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 65    coordinates: [  0.089547430000000,  0.544773710000000,  0.803217950000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 66    coordinates: [  0.248017640000000,  0.124008820000000,  0.864525780000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 67    coordinates: [  0.455226290000000,  0.910452570000000,  0.803217950000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 68    coordinates: [  0.455226290000000,  0.544773710000000,  0.803217950000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 69    coordinates: [  0.666666670000000,  0.333333330000000,  0.746559200000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 70    coordinates: [  0.903884180000000,  0.451942100000000,  0.616518920000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 71    coordinates: [  0.548057900000000,  0.096115820000000,  0.616518920000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 72    coordinates: [  0.548057900000000,  0.451942100000000,  0.616518920000000 ]    mass: 15.999400    reduced_to: 44  - symbol: P  # 73    coordinates: [  0.333333330000000,  0.666666670000000,  0.351565310000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 74    coordinates: [  0.333333330000000,  0.666666670000000,  0.978044640000000 ]    mass: 30.973762    reduced_to: 74  - symbol: P  # 75    coordinates: [  0.000000000000000,  0.000000000000000,  0.684898640000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 76    coordinates: [  0.000000000000000,  0.000000000000000,  0.311377980000000 ]    mass: 30.973762    reduced_to: 74  - symbol: P  # 77    coordinates: [  0.666666670000000,  0.333333330000000,  0.018231970000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 78    coordinates: [  0.666666670000000,  0.333333330000000,  0.644711310000000 ]    mass: 30.973762    reduced_to: 74  - symbol: Sr # 79    coordinates: [  0.333333330000000,  0.666666670000000,  0.666432430000000 ]    mass: 87.620000    reduced_to: 79  - symbol: Sr # 80    coordinates: [  0.000000000000000,  0.000000000000000,  0.999765760000000 ]    mass: 87.620000    reduced_to: 79  - symbol: Sr # 81    coordinates: [  0.666666670000000,  0.333333330000000,  0.333099090000000 ]    mass: 87.620000    reduced_to: 79supercell:  lattice:  - [     7.129150120000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.564575070000000,     6.174025120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.618502210000001 ] # c  points:  - symbol: Al # 1    coordinates: [  0.498581660000000,  0.997163310000000,  0.499611920000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.498581660000000,  0.501418340000000,  0.499611920000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.002836690000000,  0.501418340000000,  0.499611920000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.165248330000000,  0.330496650000000,  0.832945250000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 5    coordinates: [  0.165248330000000,  0.834751670000000,  0.832945250000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 6    coordinates: [  0.669503350000000,  0.834751670000000,  0.832945250000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 7    coordinates: [  0.831914990000000,  0.663829980000000,  0.166278590000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 8    coordinates: [  0.831914990000000,  0.168085010000000,  0.166278590000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 9    coordinates: [  0.336170020000000,  0.168085010000000,  0.166278590000000 ]    mass: 26.981539    reduced_to: 3  - symbol: H  # 10    coordinates: [  0.468968530000000,  0.937937050000000,  0.224354370000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.468968530000000,  0.531031470000000,  0.224354370000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.619935000000000,  0.809967510000000,  0.104092460000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.062062950000000,  0.531031470000000,  0.224354370000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.145344460000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.190032490000000,  0.380065000000000,  0.104092460000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.190032490000000,  0.809967510000000,  0.104092460000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.135635190000000,  0.271270390000000,  0.557687700000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 18    coordinates: [  0.135635190000000,  0.864364810000000,  0.557687700000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 19    coordinates: [  0.286601670000000,  0.143300840000000,  0.437425790000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 20    coordinates: [  0.728729610000000,  0.864364810000000,  0.557687700000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.478677790000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 22    coordinates: [  0.856699160000000,  0.713398330000000,  0.437425790000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 23    coordinates: [  0.856699160000000,  0.143300840000000,  0.437425790000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 24    coordinates: [  0.802301860000000,  0.604603720000000,  0.891021030000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 25    coordinates: [  0.802301860000000,  0.197698140000000,  0.891021030000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 26    coordinates: [  0.953268330000000,  0.476634170000000,  0.770759120000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 27    coordinates: [  0.395396280000000,  0.197698140000000,  0.891021030000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.812011130000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 29    coordinates: [  0.523365830000000,  0.046731670000000,  0.770759120000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 30    coordinates: [  0.523365830000000,  0.476634170000000,  0.770759120000000 ]    mass: 1.007940    reduced_to: 16  - symbol: O  # 31    coordinates: [  0.451712470000000,  0.903424930000000,  0.384356820000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.451712470000000,  0.548287530000000,  0.384356820000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.096575070000000,  0.548287530000000,  0.384356820000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.251686010000000 ]    mass: 15.999400    reduced_to: 34  - 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