# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0897c05f-07bc-457a-883b-cee099031a9f/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 SrAl2B2O7 / R32 (155) / materials id 15939](https://mdr.nims.go.jp/datasets/86804c4c-b254-4315-a4de-f77fd46cb948)

## 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: "R32"  number: 155  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:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.454743263333336,     1.417246679999998,     8.034032089999991 ] # a  - [    -2.454743256666664,     1.417246679999998,     8.034032089999991 ] # b  - [    -0.000000006666664,    -2.834493360000001,     8.034032089999991 ] # c  points:  - symbol: B  # 1    coordinates: [  0.734491240000000,  0.734491230000000,  0.734491240000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.265508760000000,  0.265508760000001,  0.265508760000000 ]    mass: 10.811000  - symbol: O  # 3    coordinates: [  0.516120520000000,  0.323531350000001,  0.963967280000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.323531360000000,  0.963967270000001,  0.516120520000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.963967280000000,  0.516120510000001,  0.323531360000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.500000010000001,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.483879480000000,  0.036032720000000,  0.676468640000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.036032720000000,  0.676468640000000,  0.483879480000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.676468640000000,  0.483879480000000,  0.036032720000000 ]    mass: 15.999400  - symbol: Al # 10    coordinates: [  0.569883350000000,  0.569883360000001,  0.569883350000000 ]    mass: 26.981539  - symbol: Al # 11    coordinates: [  0.430116640000000,  0.430116650000000,  0.430116640000000 ]    mass: 26.981539  - symbol: Sr # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.203687289073155,     0.117598910859829,     0.041490167029359 ] # a*  - [    -0.203687289073156,     0.117598911817965,     0.041490167029360 ] # b*  - [    -0.000000000000000,    -0.235197822677795,     0.041490167029359 ] # c*unit_cell:  lattice:  - [     4.909486520000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.454743250000000,     4.251740040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    24.102096270000001 ] # c  points:  - symbol: B  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.067824570000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.265508760000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.401157910000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.598842090000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.734491240000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.932175430000000 ]    mass: 10.811000    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.248247470000000,  0.303905770000000,  0.267873050000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.055658310000000,  0.751752530000000,  0.267873050000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.696094230000000,  0.944341690000000,  0.267873050000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.418419200000000,  0.388991640000000,  0.065460280000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.970572440000000,  0.581580800000000,  0.065460280000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.611008360000000,  0.029427560000000,  0.065460280000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.914914140000000,  0.637239100000000,  0.601206390000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 15    coordinates: [  0.722324980000000,  0.085085860000000,  0.601206390000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 16    coordinates: [  0.362760900000000,  0.277675020000000,  0.601206390000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 18    coordinates: [  0.085085860000000,  0.722324980000000,  0.398793610000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 19    coordinates: [  0.637239100000000,  0.914914140000000,  0.398793610000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 20    coordinates: [  0.277675020000000,  0.362760900000000,  0.398793610000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 21    coordinates: [  0.581580800000000,  0.970572440000000,  0.934539720000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.388991640000000,  0.418419200000000,  0.934539720000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 23    coordinates: [  0.029427560000000,  0.611008360000000,  0.934539720000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 24    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 25    coordinates: [  0.751752530000000,  0.055658310000000,  0.732126950000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 26    coordinates: [  0.303905770000000,  0.248247470000000,  0.732126950000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 27    coordinates: [  0.944341690000000,  0.696094230000000,  0.732126950000000 ]    mass: 15.999400    reduced_to: 13  - symbol: Al # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.236550020000000 ]    mass: 26.981539    reduced_to: 28  - symbol: Al # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.096783310000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.569883350000000 ]    mass: 26.981539    reduced_to: 28  - symbol: Al # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.430116650000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.903216690000000 ]    mass: 26.981539    reduced_to: 28  - symbol: Al # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.763449980000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Sr # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 34  - symbol: Sr # 35    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 87.620000    reduced_to: 34  - symbol: Sr # 36    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 87.620000    reduced_to: 34supercell:  lattice:  - [     9.818973039999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.909486500000000,     8.503480079999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    24.102096270000001 ] # c  points:  - symbol: B  # 1    coordinates: [  0.333333335000000,  0.166666665000000,  0.067824570000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.833333335000000,  0.166666665000000,  0.067824570000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.333333335000000,  0.666666665000000,  0.067824570000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.833333335000000,  0.666666665000000,  0.067824570000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.265508760000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.265508760000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.265508760000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.265508760000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 9    coordinates: [  0.166666665000000,  0.333333335000000,  0.401157910000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 10    coordinates: [  0.666666665000000,  0.333333335000000,  0.401157910000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 11    coordinates: [  0.166666665000000,  0.833333335000000,  0.401157910000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 12    coordinates: [  0.666666665000000,  0.833333335000000,  0.401157910000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 13    coordinates: [  0.333333335000000,  0.166666665000000,  0.598842090000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 14    coordinates: [  0.833333335000000,  0.166666665000000,  0.598842090000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 15    coordinates: [  0.333333335000000,  0.666666665000000,  0.598842090000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 16    coordinates: [  0.833333335000000,  0.666666665000000,  0.598842090000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.734491240000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.734491240000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.734491240000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.734491240000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 21    coordinates: [  0.166666665000000,  0.333333335000000,  0.932175430000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 22    coordinates: [  0.666666665000000,  0.333333335000000,  0.932175430000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 23    coordinates: [  0.166666665000000,  0.833333335000000,  0.932175430000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 24    coordinates: [  0.666666665000000,  0.833333335000000,  0.932175430000000 ]    mass: 10.811000    reduced_to: 5  - symbol: O  # 25    coordinates: [  0.124123735000000,  0.151952885000000,  0.267873050000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.624123735000000,  0.151952885000000,  0.267873050000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.124123735000000,  0.651952885000000,  0.267873050000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.624123735000000,  0.651952885000000,  0.267873050000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.027829155000000,  0.375876265000000,  0.267873050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.527829155000000,  0.375876265000000,  0.267873050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.027829155000000,  0.875876265000000,  0.267873050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.527829155000000,  0.875876265000000,  0.267873050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.348047115000000,  0.472170845000000,  0.267873050000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.848047115000000,  0.472170845000000,  0.267873050000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.348047115000000,  0.972170845000000,  0.267873050000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.848047115000000,  0.972170845000000,  0.267873050000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.209209600000000,  0.194495820000000,  0.065460280000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.709209600000000,  0.194495820000000,  0.065460280000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.209209600000000,  0.694495820000000,  0.065460280000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.709209600000000,  0.694495820000000,  0.065460280000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.485286220000000,  0.290790400000000,  0.065460280000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.985286220000000,  0.290790400000000,  0.065460280000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.485286220000000,  0.790790400000000,  0.065460280000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.985286220000000,  0.790790400000000,  0.065460280000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.305504180000000,  0.014713780000000,  0.065460280000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.805504180000000,  0.014713780000000,  0.065460280000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.305504180000000,  0.514713780000000,  0.065460280000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.805504180000000,  0.514713780000000,  0.065460280000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.457457070000000,  0.318619550000000,  0.601206390000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 54    coordinates: [  0.957457070000000,  0.318619550000000,  0.601206390000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 55    coordinates: [  0.457457070000000,  0.818619550000000,  0.601206390000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 56    coordinates: [  0.957457070000000,  0.818619550000000,  0.601206390000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 57    coordinates: [  0.361162490000000,  0.042542930000000,  0.601206390000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 58    coordinates: [  0.861162490000000,  0.042542930000000,  0.601206390000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 59    coordinates: [  0.361162490000000,  0.542542930000000,  0.601206390000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 60    coordinates: [  0.861162490000000,  0.542542930000000,  0.601206390000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 61    coordinates: [  0.181380450000000,  0.138837510000000,  0.601206390000000 ]    mass: 15.999400    reduced_to: 33  - 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symbol: O  # 70    coordinates: [  0.542542930000000,  0.361162490000000,  0.398793610000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 71    coordinates: [  0.042542930000000,  0.861162490000000,  0.398793610000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 72    coordinates: [  0.542542930000000,  0.861162490000000,  0.398793610000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 73    coordinates: [  0.318619550000000,  0.457457070000000,  0.398793610000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 74    coordinates: [  0.818619550000000,  0.457457070000000,  0.398793610000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 75    coordinates: [  0.318619550000000,  0.957457070000000,  0.398793610000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 76    coordinates: [  0.818619550000000,  0.957457070000000,  0.398793610000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 77    coordinates: [  0.138837510000000,  0.181380450000000,  0.398793610000000 ]    mass: 15.999400    reduced_to: 49  - 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