# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/13ce295e-54e3-469d-8162-064f2871fc31/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 BaTm2O4 / C2/c (15) / materials id 776575](https://mdr.nims.go.jp/datasets/347bcab7-3d3d-46ec-9b0c-ff89cbf9cd9b)

## 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:  - [     5.118205535000000,    -3.015105150000000,    -0.002083570000000 ] # a  - [     5.118205535000000,     3.015105150000000,    -0.002083570000000 ] # b  - [    -0.164585660000000,     0.000000000000000,    21.507061870000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.453150580000000,  0.219908260000000,  0.856645760000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.219908260000000,  0.453150580000000,  0.356645760000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.118557020000000,  0.881442980000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.881442980000000,  0.118557020000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.546849420000000,  0.780091740000000,  0.143354240000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.780091740000000,  0.546849420000000,  0.643354240000000 ]    mass: 137.327000  - symbol: Tm # 7    coordinates: [  0.450523570000000,  0.211342390000000,  0.694252930000000 ]    mass: 168.934210  - symbol: Tm # 8    coordinates: [  0.211342390000000,  0.450523570000000,  0.194252930000000 ]    mass: 168.934210  - symbol: Tm # 9    coordinates: [  0.457186220000000,  0.211888340000000,  0.552591840000000 ]    mass: 168.934210  - symbol: Tm # 10    coordinates: [  0.211888340000000,  0.457186220000000,  0.052591840000000 ]    mass: 168.934210  - symbol: Tm # 11    coordinates: [  0.119006390000000,  0.870974050000000,  0.569769950000000 ]    mass: 168.934210  - symbol: Tm # 12    coordinates: [  0.870974050000000,  0.119006390000000,  0.069769950000000 ]    mass: 168.934210  - symbol: Tm # 13    coordinates: [  0.129025950000000,  0.880993610000000,  0.930230050000000 ]    mass: 168.934210  - symbol: Tm # 14    coordinates: [  0.880993610000000,  0.129025950000000,  0.430230050000000 ]    mass: 168.934210  - symbol: Tm # 15    coordinates: [  0.788111660000000,  0.542813780000000,  0.947408160000000 ]    mass: 168.934210  - symbol: Tm # 16    coordinates: [  0.542813780000000,  0.788111660000000,  0.447408160000000 ]    mass: 168.934210  - symbol: Tm # 17    coordinates: [  0.788657610000000,  0.549476430000000,  0.805747070000000 ]    mass: 168.934210  - symbol: Tm # 18    coordinates: [  0.549476430000000,  0.788657610000000,  0.305747070000000 ]    mass: 168.934210  - symbol: O  # 19    coordinates: [  0.204426350000000,  0.095166330000000,  0.497355960000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.095166330000000,  0.204426350000000,  0.997355960000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.348270570000000,  0.990319990000000,  0.624170690000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.990319990000000,  0.348270570000000,  0.124170690000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.326084720000000,  0.114550500000000,  0.248913280000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.114550500000000,  0.326084720000000,  0.748913280000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.236713560000000,  0.523132060000000,  0.620336140000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.523132060000000,  0.236713560000000,  0.120336140000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.775672270000000,  0.104463270000000,  0.623264390000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.104463270000000,  0.775672270000000,  0.123264390000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.553322210000000,  0.446677790000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.446677790000000,  0.553322210000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.895536730000000,  0.224327730000000,  0.876735610000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.224327730000000,  0.895536730000000,  0.376735610000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.476867940000000,  0.763286440000000,  0.879663860000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.763286440000000,  0.476867940000000,  0.379663860000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.673915280000000,  0.885449500000000,  0.751086720000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.885449500000000,  0.673915280000000,  0.251086720000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.009680010000000,  0.651729430000000,  0.875829310000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.651729430000000,  0.009680010000000,  0.375829310000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.795573650000000,  0.904833670000000,  0.502644040000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.904833670000000,  0.795573650000000,  0.002644040000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.097690793040788,    -0.165831695786795,     0.000747591825686 ] # a*  - [     0.097690793040788,     0.165831695786795,     0.000747591825686 ] # b*  - [     0.000018928257787,     0.000000000000000,     0.046496500608235 ] # c*unit_cell:  lattice:  - [    10.236411070000001,     0.000000000000000,    -0.004167140000000 ] # a  - [     0.000000000000000,     6.030210300000000,     0.000000000000000 ] # b  - [    -0.164585660000000,     0.000000000000000,    21.507061870000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.336529420000000,  0.883378840000000,  0.856645760000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.336529420000000,  0.116621160000000,  0.356645760000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.500000000000000,  0.381442980000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.500000000000000,  0.618557020000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.663470580000000,  0.116621160000000,  0.143354240000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.663470580000000,  0.883378840000000,  0.643354240000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Ba # 7    coordinates: [  0.836529420000000,  0.383378840000000,  0.856645760000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 8    coordinates: [  0.836529420000000,  0.616621160000000,  0.356645760000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 9    coordinates: [  0.000000000000000,  0.881442980000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 10    coordinates: [  0.000000000000000,  0.118557020000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 11    coordinates: [  0.163470580000000,  0.616621160000000,  0.143354240000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 12    coordinates: [  0.163470580000000,  0.383378840000000,  0.643354240000000 ]    mass: 137.327000    reduced_to: 6  - symbol: Tm # 13    coordinates: [  0.330932980000000,  0.880409410000000,  0.694252930000000 ]    mass: 168.934210    reduced_to: 13  - symbol: Tm # 14    coordinates: [  0.330932980000000,  0.119590590000000,  0.194252930000000 ]    mass: 168.934210    reduced_to: 14  - symbol: Tm # 15    coordinates: [  0.334537280000000,  0.877351060000000,  0.552591840000000 ]    mass: 168.934210    reduced_to: 15  - symbol: Tm # 16    coordinates: [  0.334537280000000,  0.122648940000000,  0.052591840000000 ]    mass: 168.934210    reduced_to: 16  - symbol: Tm # 17    coordinates: [  0.494990220000000,  0.375983830000000,  0.569769950000000 ]    mass: 168.934210    reduced_to: 17  - symbol: Tm # 18    coordinates: [  0.494990220000000,  0.624016170000000,  0.069769950000000 ]    mass: 168.934210    reduced_to: 18  - symbol: Tm # 19    coordinates: [  0.505009780000000,  0.375983830000000,  0.930230050000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 20    coordinates: [  0.505009780000000,  0.624016170000000,  0.430230050000000 ]    mass: 168.934210    reduced_to: 20  - symbol: Tm # 21    coordinates: [  0.665462720000000,  0.877351060000000,  0.947408160000000 ]    mass: 168.934210    reduced_to: 21  - symbol: Tm # 22    coordinates: [  0.665462720000000,  0.122648940000000,  0.447408160000000 ]    mass: 168.934210    reduced_to: 22  - symbol: Tm # 23    coordinates: [  0.669067020000000,  0.880409410000000,  0.805747070000000 ]    mass: 168.934210    reduced_to: 23  - symbol: Tm # 24    coordinates: [  0.669067020000000,  0.119590590000000,  0.305747070000000 ]    mass: 168.934210    reduced_to: 24  - symbol: Tm # 25    coordinates: [  0.830932980000000,  0.380409410000000,  0.694252930000000 ]    mass: 168.934210    reduced_to: 13  - symbol: Tm # 26    coordinates: [  0.830932980000000,  0.619590590000000,  0.194252930000000 ]    mass: 168.934210    reduced_to: 14  - symbol: Tm # 27    coordinates: [  0.834537280000000,  0.377351060000000,  0.552591840000000 ]    mass: 168.934210    reduced_to: 15  - symbol: Tm # 28    coordinates: [  0.834537280000000,  0.622648940000000,  0.052591840000000 ]    mass: 168.934210    reduced_to: 16  - symbol: Tm # 29    coordinates: [  0.994990220000000,  0.875983830000000,  0.569769950000000 ]    mass: 168.934210    reduced_to: 17  - symbol: Tm # 30    coordinates: [  0.994990220000000,  0.124016170000000,  0.069769950000000 ]    mass: 168.934210    reduced_to: 18  - symbol: Tm # 31    coordinates: [  0.005009780000000,  0.875983830000000,  0.930230050000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 32    coordinates: [  0.005009780000000,  0.124016170000000,  0.430230050000000 ]    mass: 168.934210    reduced_to: 20  - symbol: Tm # 33    coordinates: [  0.165462720000000,  0.377351060000000,  0.947408160000000 ]    mass: 168.934210    reduced_to: 21  - symbol: Tm # 34    coordinates: [  0.165462720000000,  0.622648940000000,  0.447408160000000 ]    mass: 168.934210    reduced_to: 22  - symbol: Tm # 35    coordinates: [  0.169067020000000,  0.380409410000000,  0.805747070000000 ]    mass: 168.934210    reduced_to: 23  - symbol: Tm # 36    coordinates: [  0.169067020000000,  0.619590590000000,  0.305747070000000 ]    mass: 168.934210    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.149796340000000,  0.945369990000000,  0.497355960000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.149796340000000,  0.054630010000000,  0.997355960000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.669295280000000,  0.321024710000000,  0.624170690000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.669295280000000,  0.678975290000000,  0.124170690000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.220317610000000,  0.894232890000000,  0.248913280000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.220317610000000,  0.105767110000000,  0.748913280000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.379922810000000,  0.143209250000000,  0.620336140000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.379922810000000,  0.856790750000000,  0.120336140000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.440067770000000,  0.664395500000000,  0.623264390000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.440067770000000,  0.335604500000000,  0.123264390000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.946677790000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.053322210000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.559932230000000,  0.664395500000000,  0.876735610000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.559932230000000,  0.335604500000000,  0.376735610000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.620077190000000,  0.143209250000000,  0.879663860000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.620077190000000,  0.856790750000000,  0.379663860000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.779682390000000,  0.105767110000000,  0.751086720000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.779682390000000,  0.894232890000000,  0.251086720000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.330704720000000,  0.321024710000000,  0.875829310000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.330704720000000,  0.678975290000000,  0.375829310000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.850203660000000,  0.054630010000000,  0.502644040000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.850203660000000,  0.945369990000000,  0.002644040000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.649796340000000,  0.445369990000000,  0.497355960000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.649796340000000,  0.554630010000000,  0.997355960000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.169295280000000,  0.821024710000000,  0.624170690000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.169295280000000,  0.178975290000000,  0.124170690000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.720317610000000,  0.394232890000000,  0.248913280000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.720317610000000,  0.605767110000000,  0.748913280000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.879922810000000,  0.643209250000000,  0.620336140000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.879922810000000,  0.356790750000000,  0.120336140000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.940067770000000,  0.164395500000000,  0.623264390000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.940067770000000,  0.835604500000000,  0.123264390000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.446677790000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.000000000000000,  0.553322210000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.059932230000000,  0.164395500000000,  0.876735610000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.059932230000000,  0.835604500000000,  0.376735610000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.120077190000000,  0.643209250000000,  0.879663860000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.120077190000000,  0.356790750000000,  0.379663860000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.279682390000000,  0.605767110000000,  0.751086720000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.279682390000000,  0.394232890000000,  0.251086720000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 81    coordinates: [  0.830704720000000,  0.821024710000000,  0.875829310000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 82    coordinates: [  0.830704720000000,  0.178975290000000,  0.375829310000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 83    coordinates: [  0.350203660000000,  0.554630010000000,  0.502644040000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 84    coordinates: [  0.350203660000000,  0.445369990000000,  0.002644040000000 ]    mass: 15.999400    reduced_to: 60supercell:  lattice:  - [    10.236411070000001,     0.000000000000000,    -0.004167140000000 ] # a  - [     0.000000000000000,     6.030210300000000,     0.000000000000000 ] # b  - [    -0.164585660000000,     0.000000000000000,    21.507061870000001 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.336529420000000,  0.883378840000000,  0.856645760000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.336529420000000,  0.116621160000000,  0.356645760000000 ]    mass: 137.327000    reduced_to: 2  - 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