# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3cc43cf6-cde4-4953-bc16-05115367ad1b/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 NdAl3(BO3)4 / R32 (155) / materials id 7337](https://mdr.nims.go.jp/datasets/396afed0-2bdb-4a5a-86cc-1b6447cb2536)

## 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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.678410523333339,     2.701081576666664,     2.427127183333331 ] # a  - [    -4.678410526666662,     2.701081576666664,     2.427127183333331 ] # b  - [     0.000000003333338,    -5.402163153333336,     2.427127183333331 ] # c  points:  - symbol: B  # 1    coordinates: [  0.941615260000000,  0.058384740000001,  0.500000000000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.500000000000000,  0.941615260000002,  0.058384740000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.058384740000000,  0.500000000000001,  0.941615260000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 10.811000  - symbol: O  # 5    coordinates: [  0.774098040000000,  0.027587160000001,  0.622005690000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.225901960000000,  0.377994300000002,  0.972412850000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.377994310000000,  0.972412840000001,  0.225901960000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.972412850000000,  0.225901950000002,  0.377994310000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.648892430000000,  0.500000000000002,  0.351107570000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.351107570000002,  0.648892430000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.351107570000000,  0.648892430000001,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.909474480000000,  0.500000000000001,  0.090525520000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.500000000000000,  0.090525520000002,  0.909474480000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.090525520000000,  0.909474480000001,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.027587150000000,  0.622005700000001,  0.774098040000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.622005690000000,  0.774098050000001,  0.027587150000000 ]    mass: 15.999400  - symbol: Al # 17    coordinates: [  0.556233250000000,  0.443766740000001,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 18    coordinates: [  0.000000000000000,  0.556233260000002,  0.443766750000000 ]    mass: 26.981539  - symbol: Al # 19    coordinates: [  0.443766740000000,  0.000000000000001,  0.556233250000000 ]    mass: 26.981539  - symbol: Nd # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [     0.106873904572536,     0.061703677624749,     0.137336574540583 ] # a*  - [    -0.106873904572536,     0.061703677492859,     0.137336574540583 ] # b*  - [    -0.000000000000000,    -0.123407355117609,     0.137336574540583 ] # c*unit_cell:  lattice:  - [     9.356821050000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.678410530000000,     8.103244730000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.281381550000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.441615260000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.000000000000000,  0.441615260000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.558384740000000,  0.558384740000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.108281930000000,  0.333333330000000,  0.833333330000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 6    coordinates: [  0.666666670000000,  0.774948590000000,  0.833333330000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 7    coordinates: [  0.225051410000000,  0.891718070000000,  0.833333330000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 9    coordinates: [  0.774948590000000,  0.666666670000000,  0.166666670000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 10    coordinates: [  0.333333330000000,  0.108281930000000,  0.166666670000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 11    coordinates: [  0.891718070000000,  0.225051410000000,  0.166666670000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 10.811000    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.299534410000000,  0.852557940000000,  0.474563630000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.700465590000000,  0.553023520000000,  0.525436370000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.852557940000000,  0.299534410000000,  0.525436370000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.446976480000000,  0.147442060000000,  0.525436370000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.148892430000000,  0.148892430000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.851107570000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.851107570000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.409474480000000,  0.409474480000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.590525520000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.590525520000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.553023520000000,  0.700465590000000,  0.474563630000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.147442060000000,  0.446976480000000,  0.474563630000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.966201080000000,  0.185891270000000,  0.807896970000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.367132250000000,  0.886356860000000,  0.858769700000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.519224600000000,  0.632867750000000,  0.858769700000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.113643140000000,  0.480775400000000,  0.858769700000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.815559100000000,  0.482225760000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.666666670000000,  0.184440900000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.517774240000000,  0.333333330000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.076141150000000,  0.742807810000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.666666670000000,  0.923858850000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.257192190000000,  0.333333330000000,  0.833333330000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.219690190000000,  0.033798920000000,  0.807896970000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.814108730000000,  0.780309810000000,  0.807896970000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.632867750000000,  0.519224600000000,  0.141230300000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.033798920000000,  0.219690190000000,  0.192103030000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.185891270000000,  0.966201080000000,  0.192103030000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.780309810000000,  0.814108730000000,  0.192103030000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.482225760000000,  0.815559100000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.333333330000000,  0.517774240000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.184440900000000,  0.666666670000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.742807810000000,  0.076141150000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.333333330000000,  0.257192190000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.923858850000000,  0.666666670000000,  0.166666670000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.886356860000000,  0.367132250000000,  0.141230300000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.480775400000000,  0.113643140000000,  0.141230300000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Al # 49    coordinates: [  0.222899920000000,  0.333333330000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 50    coordinates: [  0.333333330000000,  0.222899920000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 50  - symbol: Al # 51    coordinates: [  0.110433410000000,  0.777100080000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 51  - symbol: Al # 52    coordinates: [  0.889566590000000,  0.666666670000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 53    coordinates: [  0.000000000000000,  0.556233250000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 50  - symbol: Al # 54    coordinates: [  0.777100080000000,  0.110433410000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 51  - symbol: Al # 55    coordinates: [  0.556233250000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 49  - symbol: Al # 56    coordinates: [  0.666666670000000,  0.889566590000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 50  - symbol: Al # 57    coordinates: [  0.443766750000000,  0.443766750000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 51  - symbol: Nd # 58    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 58  - symbol: Nd # 59    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 144.242000    reduced_to: 58  - symbol: Nd # 60    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 144.242000    reduced_to: 58supercell:  lattice:  - [     9.356821050000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.678410530000000,     8.103244730000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.562763100000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.441615260000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.441615260000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.000000000000000,  0.441615260000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.000000000000000,  0.441615260000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 5    coordinates: [  0.558384740000000,  0.558384740000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.558384740000000,  0.558384740000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 9    coordinates: [  0.108281930000000,  0.333333330000000,  0.416666665000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 10    coordinates: [  0.108281930000000,  0.333333330000000,  0.916666665000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 11    coordinates: [  0.666666670000000,  0.774948590000000,  0.416666665000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 12    coordinates: [  0.666666670000000,  0.774948590000000,  0.916666665000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 13    coordinates: [  0.225051410000000,  0.891718070000000,  0.416666665000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 14    coordinates: [  0.225051410000000,  0.891718070000000,  0.916666665000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.416666665000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.916666665000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 17    coordinates: [  0.774948590000000,  0.666666670000000,  0.083333335000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 18    coordinates: [  0.774948590000000,  0.666666670000000,  0.583333335000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 19    coordinates: [  0.333333330000000,  0.108281930000000,  0.083333335000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 20    coordinates: [  0.333333330000000,  0.108281930000000,  0.583333335000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 21    coordinates: [  0.891718070000000,  0.225051410000000,  0.083333335000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 22    coordinates: [  0.891718070000000,  0.225051410000000,  0.583333335000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 23    coordinates: [  0.333333330000000,  0.666666670000000,  0.083333335000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 24    coordinates: [  0.333333330000000,  0.666666670000000,  0.583333335000000 ]    mass: 10.811000    reduced_to: 7  - symbol: O  # 25    coordinates: [  0.299534410000000,  0.852557940000000,  0.237281815000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.299534410000000,  0.852557940000000,  0.737281815000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.700465590000000,  0.553023520000000,  0.262718185000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.700465590000000,  0.553023520000000,  0.762718185000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.852557940000000,  0.299534410000000,  0.262718185000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.852557940000000,  0.299534410000000,  0.762718185000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.446976480000000,  0.147442060000000,  0.262718185000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.446976480000000,  0.147442060000000,  0.762718185000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.148892430000000,  0.148892430000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.148892430000000,  0.148892430000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.851107570000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.851107570000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.851107570000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.851107570000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.409474480000000,  0.409474480000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.409474480000000,  0.409474480000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.590525520000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.590525520000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.590525520000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.590525520000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.553023520000000,  0.700465590000000,  0.237281815000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.553023520000000,  0.700465590000000,  0.737281815000000 ]    mass: 15.999400    reduced_to: 45  - 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