# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dba711c2-135b-47d3-9659-85c0d09855ad/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 / R-3c (167) / materials id 558669](https://mdr.nims.go.jp/datasets/4a370585-d23b-41d1-863c-9acd91445698)

## 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-3c"  number: 167  Hall_symbol: "-R 3 2\"c"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:  - [     2.461456376666669,     1.421122499999999,    15.985758276666651 ] # a  - [    -2.461456373333331,     1.421122499999999,    15.985758276666651 ] # b  - [    -0.000000003333331,    -2.842245000000001,    15.985758276666651 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Al # 3    coordinates: [  0.285124230000000,  0.285124230000001,  0.285124230000000 ]    mass: 26.981539  - symbol: Al # 4    coordinates: [  0.214875770000000,  0.214875770000001,  0.214875770000000 ]    mass: 26.981539  - symbol: Al # 5    coordinates: [  0.714875780000000,  0.714875770000000,  0.714875780000000 ]    mass: 26.981539  - symbol: Al # 6    coordinates: [  0.785124230000000,  0.785124220000000,  0.785124230000000 ]    mass: 26.981539  - symbol: B  # 7    coordinates: [  0.367023270000000,  0.367023280000000,  0.367023270000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.867023270000000,  0.867023260000001,  0.867023270000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.632976730000000,  0.632976740000001,  0.632976730000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.132976730000000,  0.132976730000000,  0.132976730000000 ]    mass: 10.811000  - symbol: O  # 11    coordinates: [  0.423545600000000,  0.061932160000000,  0.612066850000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.061932180000000,  0.612066830000000,  0.423545600000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.561932170000000,  0.923545580000001,  0.112066840000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.750000000000000,  0.749999990000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.923545590000000,  0.112066830000001,  0.561932170000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.438067830000000,  0.076454410000000,  0.887933160000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.112066840000000,  0.561932160000000,  0.923545590000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.938067830000000,  0.387933170000001,  0.576454410000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.576454410000000,  0.938067840000001,  0.387933160000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.612066850000000,  0.423545580000000,  0.061932180000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.387933160000000,  0.576454420000001,  0.938067830000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.887933160000000,  0.438067830000000,  0.076454410000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.076454410000000,  0.887933160000000,  0.438067830000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.250000000000000,  0.250000000000001,  0.250000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.203131773968572,     0.117278184201653,     0.020851893764707 ] # a*  - [    -0.203131773968572,     0.117278184678112,     0.020851893764707 ] # b*  - [     0.000000000000000,    -0.234556368879765,     0.020851893764707 ] # c*unit_cell:  lattice:  - [     4.922912750000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.461456370000000,     4.263367500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    47.957274830000003 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Al # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.285124230000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.214875770000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.048209110000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.118457560000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.618457560000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.548209110000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.381542440000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.451790890000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.951790890000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.881542440000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.714875770000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.785124230000000 ]    mass: 26.981539    reduced_to: 10  - symbol: B  # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.033689940000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.666666670000000,  0.333333330000000,  0.200356600000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.299643400000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.132976730000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.367023270000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.533689940000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.632976730000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.466310060000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.700356600000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.867023270000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.966310060000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.799643400000000 ]    mass: 10.811000    reduced_to: 22  - symbol: O  # 31    coordinates: [  0.391030730000000,  0.420448020000000,  0.032514870000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.029417310000000,  0.608969270000000,  0.032514870000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.362750640000000,  0.087114690000000,  0.199181530000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.724364060000000,  0.637249360000000,  0.199181530000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.303916030000000,  0.246218640000000,  0.134151800000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.912885310000000,  0.275635940000000,  0.199181530000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.637249360000000,  0.724364060000000,  0.300818470000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.275635940000000,  0.912885310000000,  0.300818470000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.579551980000000,  0.970582690000000,  0.032514870000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.087114690000000,  0.362750640000000,  0.300818470000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.753781360000000,  0.057697390000000,  0.134151800000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.942302610000000,  0.696083970000000,  0.134151800000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.057697390000000,  0.753781360000000,  0.365848200000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 46    coordinates: [  0.696083970000000,  0.942302610000000,  0.365848200000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 47    coordinates: [  0.029417310000000,  0.420448020000000,  0.532514870000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 48    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 49    coordinates: [  0.391030730000000,  0.970582690000000,  0.532514870000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 50    coordinates: [  0.970582690000000,  0.579551980000000,  0.467485130000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 51    coordinates: [  0.579551980000000,  0.608969270000000,  0.532514870000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 52    coordinates: [  0.303916030000000,  0.057697390000000,  0.634151800000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 53    coordinates: [  0.942302610000000,  0.246218640000000,  0.634151800000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 54    coordinates: [  0.246218640000000,  0.303916030000000,  0.365848200000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 55    coordinates: [  0.753781360000000,  0.696083970000000,  0.634151800000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 56    coordinates: [  0.420448020000000,  0.391030730000000,  0.467485130000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 57    coordinates: [  0.608969270000000,  0.029417310000000,  0.467485130000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 58    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 59    coordinates: [  0.724364060000000,  0.087114690000000,  0.699181530000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 60    coordinates: [  0.362750640000000,  0.275635940000000,  0.699181530000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 61    coordinates: [  0.696083970000000,  0.753781360000000,  0.865848200000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 63    coordinates: [  0.057697390000000,  0.303916030000000,  0.865848200000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 64    coordinates: [  0.637249360000000,  0.912885310000000,  0.800818470000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 65    coordinates: [  0.246218640000000,  0.942302610000000,  0.865848200000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 66    coordinates: [  0.970582690000000,  0.391030730000000,  0.967485130000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 67    coordinates: [  0.608969270000000,  0.579551980000000,  0.967485130000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 68    coordinates: [  0.912885310000000,  0.637249360000000,  0.699181530000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 69    coordinates: [  0.420448020000000,  0.029417310000000,  0.967485130000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 70    coordinates: [  0.087114690000000,  0.724364060000000,  0.800818470000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 71    coordinates: [  0.275635940000000,  0.362750640000000,  0.800818470000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 72    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [     4.922912750000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.461456370000000,     4.263367500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    47.957274830000003 ] # c  points:  - symbol: Sr # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Sr # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 87.620000    reduced_to: 1  - symbol: Sr # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 87.620000    reduced_to: 2  - symbol: Al # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.285124230000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.214875770000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.048209110000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.118457560000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.618457560000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.548209110000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.381542440000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.451790890000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.951790890000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.881542440000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.714875770000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.785124230000000 ]    mass: 26.981539    reduced_to: 10  - symbol: B  # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.033689940000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.666666670000000,  0.333333330000000,  0.200356600000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.299643400000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.132976730000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.367023270000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.533689940000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.632976730000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.466310060000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.700356600000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.867023270000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.966310060000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.799643400000000 ]    mass: 10.811000    reduced_to: 22  - 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