# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5bf972f0-9425-4436-b712-df33aec8d5df/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 PrAl3(BO3)4 / C2/c (15) / materials id 556804](https://mdr.nims.go.jp/datasets/f7869e00-50e4-4ff3-b664-42fe4468e1c5)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.633820600000000,    -4.697685675000000,     0.016311050000000 ] # a  - [     3.633820600000000,     4.697685675000000,     0.016311050000000 ] # b  - [    -2.589685770000000,     0.000000000000000,    10.826720170000000 ] # c  points:  - symbol: Pr # 1    coordinates: [  0.038364850000000,  0.961635150000000,  0.750000000000000 ]    mass: 140.907650  - symbol: Pr # 2    coordinates: [  0.961635150000000,  0.038364850000000,  0.250000000000000 ]    mass: 140.907650  - symbol: Al # 3    coordinates: [  0.306200830000000,  0.805218510000000,  0.028737240000000 ]    mass: 26.981539  - symbol: Al # 4    coordinates: [  0.589461400000000,  0.410538600000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 5    coordinates: [  0.693799170000000,  0.194781490000000,  0.971262760000000 ]    mass: 26.981539  - symbol: Al # 6    coordinates: [  0.410538600000000,  0.589461400000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 7    coordinates: [  0.194781490000000,  0.693799170000000,  0.471262760000000 ]    mass: 26.981539  - symbol: Al # 8    coordinates: [  0.805218510000000,  0.306200830000000,  0.528737240000000 ]    mass: 26.981539  - symbol: B  # 9    coordinates: [  0.508516160000000,  0.877821620000000,  0.722145860000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.222978180000000,  0.280655480000000,  0.005677890000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.122178380000000,  0.491483840000000,  0.777854140000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.777021820000000,  0.719344520000000,  0.994322110000000 ]    mass: 10.811000  - symbol: B  # 13    coordinates: [  0.877821620000000,  0.508516160000000,  0.222145860000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.280655480000000,  0.222978180000000,  0.505677890000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.491483840000000,  0.122178380000000,  0.277854140000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.719344520000000,  0.777021820000000,  0.494322110000000 ]    mass: 10.811000  - symbol: O  # 17    coordinates: [  0.729155850000000,  0.645805470000000,  0.243341220000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.805439930000000,  0.003613850000000,  0.561413930000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.817401670000000,  0.305313830000000,  0.136580040000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.576823900000000,  0.103191160000000,  0.794832770000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.303650910000000,  0.507506470000000,  0.074484120000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.194560070000000,  0.996386150000000,  0.438586070000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.354194530000000,  0.270844150000000,  0.256658780000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.305313830000000,  0.817401670000000,  0.636580040000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.996386150000000,  0.194560070000000,  0.938586070000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.103191160000000,  0.576823900000000,  0.294832770000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.696349090000000,  0.492493530000000,  0.925515880000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.270844150000000,  0.354194530000000,  0.756658780000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.182598330000000,  0.694686170000000,  0.863419960000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.368226510000000,  0.129395530000000,  0.995867690000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.896808840000000,  0.423176100000000,  0.705167230000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.492493530000000,  0.696349090000000,  0.425515880000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.870604470000000,  0.631773490000000,  0.504132310000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.645805470000000,  0.729155850000000,  0.743341220000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.631773490000000,  0.870604470000000,  0.004132310000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.507506470000000,  0.303650910000000,  0.574484120000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.423176100000000,  0.896808840000000,  0.205167230000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.003613850000000,  0.805439930000000,  0.061413930000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.694686170000000,  0.182598330000000,  0.363419960000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.129395530000000,  0.368226510000000,  0.495867690000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.137448652117888,    -0.106435388527778,     0.032876883571969 ] # a*  - [     0.137448652117888,     0.106435388527778,     0.032876883571969 ] # b*  - [    -0.000414147923272,     0.000000000000000,     0.092265013903691 ] # c*unit_cell:  lattice:  - [     7.267641200000000,     0.000000000000000,     0.032622100000000 ] # a  - [     0.000000000000000,     9.395371350000000,     0.000000000000000 ] # b  - [    -2.589685770000000,     0.000000000000000,    10.826720170000000 ] # c  points:  - symbol: Pr # 1    coordinates: [  0.500000000000000,  0.461635150000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 2    coordinates: [  0.500000000000000,  0.538364850000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 2  - symbol: Pr # 3    coordinates: [  0.000000000000000,  0.961635150000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 4    coordinates: [  0.000000000000000,  0.038364850000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 2  - symbol: Al # 5    coordinates: [  0.555709670000000,  0.249508840000000,  0.028737240000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.500000000000000,  0.910538600000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.444290330000000,  0.750491160000000,  0.971262760000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.500000000000000,  0.089461400000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.444290330000000,  0.249508840000000,  0.471262760000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.555709670000000,  0.750491160000000,  0.528737240000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.055709670000000,  0.749508840000000,  0.028737240000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 12    coordinates: [  0.000000000000000,  0.410538600000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 13    coordinates: [  0.944290330000000,  0.250491160000000,  0.971262760000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 14    coordinates: [  0.000000000000000,  0.589461400000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 15    coordinates: [  0.944290330000000,  0.749508840000000,  0.471262760000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 16    coordinates: [  0.055709670000000,  0.250491160000000,  0.528737240000000 ]    mass: 26.981539    reduced_to: 10  - symbol: B  # 17    coordinates: [  0.693168890000000,  0.184652730000000,  0.722145860000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.251816830000000,  0.028838650000000,  0.005677890000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 19    coordinates: [  0.306831110000000,  0.184652730000000,  0.777854140000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 20    coordinates: [  0.748183170000000,  0.971161350000000,  0.994322110000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 21    coordinates: [  0.693168890000000,  0.815347270000000,  0.222145860000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 22    coordinates: [  0.251816830000000,  0.971161350000000,  0.505677890000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 23    coordinates: [  0.306831110000000,  0.815347270000000,  0.277854140000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 24    coordinates: [  0.748183170000000,  0.028838650000000,  0.494322110000000 ]    mass: 10.811000    reduced_to: 24  - symbol: B  # 25    coordinates: [  0.193168890000000,  0.684652730000000,  0.722145860000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 26    coordinates: [  0.751816830000000,  0.528838650000000,  0.005677890000000 ]    mass: 10.811000    reduced_to: 18  - symbol: B  # 27    coordinates: [  0.806831110000000,  0.684652730000000,  0.777854140000000 ]    mass: 10.811000    reduced_to: 19  - symbol: B  # 28    coordinates: [  0.248183170000000,  0.471161350000000,  0.994322110000000 ]    mass: 10.811000    reduced_to: 20  - symbol: B  # 29    coordinates: [  0.193168890000000,  0.315347270000000,  0.222145860000000 ]    mass: 10.811000    reduced_to: 21  - symbol: B  # 30    coordinates: [  0.751816830000000,  0.471161350000000,  0.505677890000000 ]    mass: 10.811000    reduced_to: 22  - symbol: B  # 31    coordinates: [  0.806831110000000,  0.315347270000000,  0.277854140000000 ]    mass: 10.811000    reduced_to: 23  - symbol: B  # 32    coordinates: [  0.248183170000000,  0.528838650000000,  0.494322110000000 ]    mass: 10.811000    reduced_to: 24  - symbol: O  # 33    coordinates: [  0.687480660000000,  0.958324810000000,  0.243341220000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.404526890000000,  0.599086960000000,  0.561413930000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.561357750000000,  0.743956080000000,  0.136580040000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.340007530000000,  0.763183630000000,  0.794832770000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.405578690000000,  0.101927780000000,  0.074484120000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.595473110000000,  0.400913040000000,  0.438586070000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.312519340000000,  0.958324810000000,  0.256658780000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.561357750000000,  0.256043920000000,  0.636580040000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.595473110000000,  0.599086960000000,  0.938586070000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.340007530000000,  0.236816370000000,  0.294832770000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.594421310000000,  0.898072220000000,  0.925515880000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.312519340000000,  0.041675190000000,  0.756658780000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.438642250000000,  0.256043920000000,  0.863419960000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.248811020000000,  0.880584510000000,  0.995867690000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.659992470000000,  0.763183630000000,  0.705167230000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.594421310000000,  0.101927780000000,  0.425515880000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.751188980000000,  0.880584510000000,  0.504132310000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.687480660000000,  0.041675190000000,  0.743341220000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.751188980000000,  0.119415490000000,  0.004132310000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.405578690000000,  0.898072220000000,  0.574484120000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.659992470000000,  0.236816370000000,  0.205167230000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.404526890000000,  0.400913040000000,  0.061413930000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.438642250000000,  0.743956080000000,  0.363419960000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.248811020000000,  0.119415490000000,  0.495867690000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.187480660000000,  0.458324810000000,  0.243341220000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.904526890000000,  0.099086960000000,  0.561413930000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.061357750000000,  0.243956080000000,  0.136580040000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.840007530000000,  0.263183630000000,  0.794832770000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.905578690000000,  0.601927780000000,  0.074484120000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.095473110000000,  0.900913040000000,  0.438586070000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.812519340000000,  0.458324810000000,  0.256658780000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.061357750000000,  0.756043920000000,  0.636580040000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.095473110000000,  0.099086960000000,  0.938586070000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.840007530000000,  0.736816370000000,  0.294832770000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.094421310000000,  0.398072220000000,  0.925515880000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.812519340000000,  0.541675190000000,  0.756658780000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.938642250000000,  0.756043920000000,  0.863419960000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.748811020000000,  0.380584510000000,  0.995867690000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.159992470000000,  0.263183630000000,  0.705167230000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.094421310000000,  0.601927780000000,  0.425515880000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.251188980000000,  0.380584510000000,  0.504132310000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.187480660000000,  0.541675190000000,  0.743341220000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.251188980000000,  0.619415490000000,  0.004132310000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.905578690000000,  0.398072220000000,  0.574484120000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.159992470000000,  0.736816370000000,  0.205167230000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.904526890000000,  0.900913040000000,  0.061413930000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.938642250000000,  0.243956080000000,  0.363419960000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.748811020000000,  0.619415490000000,  0.495867690000000 ]    mass: 15.999400    reduced_to: 56supercell:  lattice:  - [     7.267641200000000,     0.000000000000000,     0.032622100000000 ] # a  - [     0.000000000000000,     9.395371350000000,     0.000000000000000 ] # b  - [    -2.589685770000000,     0.000000000000000,    10.826720170000000 ] # c  points:  - symbol: Pr # 1    coordinates: [  0.500000000000000,  0.461635150000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 2    coordinates: [  0.500000000000000,  0.538364850000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 2  - symbol: Pr # 3    coordinates: [  0.000000000000000,  0.961635150000000,  0.750000000000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 4    coordinates: [  0.000000000000000,  0.038364850000000,  0.250000000000000 ]    mass: 140.907650    reduced_to: 2  - symbol: Al # 5    coordinates: [  0.555709670000000,  0.249508840000000,  0.028737240000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.500000000000000,  0.910538600000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.444290330000000,  0.750491160000000,  0.971262760000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.500000000000000,  0.089461400000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 8  - 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