# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b881de3d-6af9-4716-9313-7bdae56ca927/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 LaNb5O14 / Pbcm (57) / materials id 28155](https://mdr.nims.go.jp/datasets/2f8e9c58-40b0-4179-80d1-29cbfca350b0)

## 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: "Pbcm"  number: 57  Hall_symbol: "-P 2c 2b"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.896855520000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.573085810000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.092627709999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.019620540000000,  0.824911220000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.019620540000000,  0.675088780000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.980379460000000,  0.324911220000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.980379460000000,  0.175088780000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.515031180000000,  0.995444370000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.515031180000000,  0.504555630000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.484968820000000,  0.495444370000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.484968820000000,  0.004555630000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.017798820000000,  0.087175110000000,  0.527124600000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.017798820000000,  0.412824890000000,  0.472875400000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.982201180000000,  0.587175110000000,  0.972875400000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.982201180000000,  0.912824890000000,  0.027124600000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.982201180000000,  0.912824890000000,  0.472875400000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.982201180000000,  0.587175110000000,  0.527124600000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.017798820000000,  0.412824890000000,  0.027124600000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.017798820000000,  0.087175110000000,  0.972875400000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.994631120000000,  0.055814020000000,  0.653986780000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.994631120000000,  0.444185980000000,  0.346013220000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.005368880000000,  0.555814020000000,  0.846013220000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.984355830000000,  0.867752040000000,  0.815848340000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.005368880000000,  0.944185980000000,  0.153986780000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.005368880000000,  0.555814020000000,  0.653986780000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.994631120000000,  0.444185980000000,  0.153986780000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.994631120000000,  0.055814020000000,  0.846013220000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.500642730000000,  0.705019000000000,  0.865224400000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.500642730000000,  0.794981000000000,  0.134775600000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.499357270000000,  0.205019000000000,  0.634775600000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.499357270000000,  0.294981000000000,  0.365224400000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.499357270000000,  0.294981000000000,  0.134775600000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.499357270000000,  0.205019000000000,  0.865224400000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.500642730000000,  0.794981000000000,  0.365224400000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.500642730000000,  0.705019000000000,  0.634775600000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.011277440000000,  0.710316960000000,  0.065784010000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.011277440000000,  0.789683040000000,  0.934215990000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.988722560000000,  0.210316960000000,  0.434215990000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.988722560000000,  0.289683040000000,  0.565784010000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.988722560000000,  0.289683040000000,  0.934215990000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.988722560000000,  0.210316960000000,  0.065784010000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.011277440000000,  0.789683040000000,  0.565784010000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.011277440000000,  0.710316960000000,  0.434215990000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.502770740000000,  0.569500020000000,  0.074061770000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.502770740000000,  0.930499980000000,  0.925938230000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.497229260000000,  0.069500020000000,  0.425938230000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.497229260000000,  0.430499980000000,  0.574061770000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.497229260000000,  0.430499980000000,  0.925938230000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.497229260000000,  0.069500020000000,  0.074061770000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.502770740000000,  0.930499980000000,  0.574061770000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.502770740000000,  0.569500020000000,  0.425938230000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.984355830000000,  0.867752040000000,  0.684151660000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.984355830000000,  0.632247960000000,  0.315848340000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.015644170000000,  0.367752040000000,  0.815848340000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.015644170000000,  0.132247960000000,  0.184151660000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.015644170000000,  0.132247960000000,  0.315848340000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.015644170000000,  0.367752040000000,  0.684151660000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.984355830000000,  0.632247960000000,  0.184151660000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.005368880000000,  0.944185980000000,  0.346013220000000 ]    mass: 15.999400  - symbol: Nb # 57    coordinates: [  0.045142330000000,  0.003852420000000,  0.250000000000000 ]    mass: 92.906380  - symbol: Nb # 58    coordinates: [  0.045142330000000,  0.496147580000000,  0.750000000000000 ]    mass: 92.906380  - symbol: Nb # 59    coordinates: [  0.954857670000000,  0.503852420000000,  0.250000000000000 ]    mass: 92.906380  - symbol: Nb # 60    coordinates: [  0.954857670000000,  0.996147580000000,  0.750000000000000 ]    mass: 92.906380  - symbol: Nb # 61    coordinates: [  0.975734040000000,  0.720814440000000,  0.654294680000000 ]    mass: 92.906380  - symbol: Nb # 62    coordinates: [  0.975734040000000,  0.779185560000000,  0.345705320000000 ]    mass: 92.906380  - symbol: Nb # 63    coordinates: [  0.024265960000000,  0.220814440000000,  0.845705320000000 ]    mass: 92.906380  - symbol: Nb # 64    coordinates: [  0.024265960000000,  0.279185560000000,  0.154294680000000 ]    mass: 92.906380  - symbol: Nb # 65    coordinates: [  0.024265960000000,  0.279185560000000,  0.345705320000000 ]    mass: 92.906380  - symbol: Nb # 66    coordinates: [  0.024265960000000,  0.220814440000000,  0.654294680000000 ]    mass: 92.906380  - symbol: Nb # 67    coordinates: [  0.975734040000000,  0.779185560000000,  0.154294680000000 ]    mass: 92.906380  - symbol: Nb # 68    coordinates: [  0.975734040000000,  0.720814440000000,  0.845705320000000 ]    mass: 92.906380  - symbol: Nb # 69    coordinates: [  0.006572060000000,  0.954664970000000,  0.576953790000000 ]    mass: 92.906380  - symbol: Nb # 70    coordinates: [  0.006572060000000,  0.545335030000000,  0.423046210000000 ]    mass: 92.906380  - symbol: Nb # 71    coordinates: [  0.993427940000000,  0.454664970000000,  0.923046210000000 ]    mass: 92.906380  - symbol: Nb # 72    coordinates: [  0.993427940000000,  0.045335030000000,  0.076953790000000 ]    mass: 92.906380  - symbol: Nb # 73    coordinates: [  0.993427940000000,  0.045335030000000,  0.423046210000000 ]    mass: 92.906380  - symbol: Nb # 74    coordinates: [  0.993427940000000,  0.454664970000000,  0.576953790000000 ]    mass: 92.906380  - symbol: Nb # 75    coordinates: [  0.006572060000000,  0.545335030000000,  0.076953790000000 ]    mass: 92.906380  - symbol: Nb # 76    coordinates: [  0.006572060000000,  0.954664970000000,  0.923046210000000 ]    mass: 92.906380  - symbol: La # 77    coordinates: [  0.511740240000000,  0.750000000000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 78    coordinates: [  0.488259760000000,  0.250000000000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 79    coordinates: [  0.488259760000000,  0.250000000000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 80    coordinates: [  0.511740240000000,  0.750000000000000,  0.000000000000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.256617160905160,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.079534969784796,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.049769498267382 ] # c*unit_cell:  lattice:  - [     3.896855520000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.573085810000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.092627709999999 ] # c  points:  - 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symbol: O  # 9    coordinates: [  0.017798820000000,  0.087175110000000,  0.527124600000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.017798820000000,  0.412824890000000,  0.472875400000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.982201180000000,  0.587175110000000,  0.972875400000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.982201180000000,  0.912824890000000,  0.027124600000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.982201180000000,  0.912824890000000,  0.472875400000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.982201180000000,  0.587175110000000,  0.527124600000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.017798820000000,  0.412824890000000,  0.027124600000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.017798820000000,  0.087175110000000,  0.972875400000000 ]    mass: 15.999400    reduced_to: 16  - 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symbol: O  # 33    coordinates: [  0.011277440000000,  0.710316960000000,  0.065784010000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.011277440000000,  0.789683040000000,  0.934215990000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.988722560000000,  0.210316960000000,  0.434215990000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.988722560000000,  0.289683040000000,  0.565784010000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.988722560000000,  0.289683040000000,  0.934215990000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.988722560000000,  0.210316960000000,  0.065784010000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.011277440000000,  0.789683040000000,  0.565784010000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.011277440000000,  0.710316960000000,  0.434215990000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.502770740000000,  0.569500020000000,  0.074061770000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.502770740000000,  0.930499980000000,  0.925938230000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.497229260000000,  0.069500020000000,  0.425938230000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.497229260000000,  0.430499980000000,  0.574061770000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.497229260000000,  0.430499980000000,  0.925938230000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.497229260000000,  0.069500020000000,  0.074061770000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.502770740000000,  0.930499980000000,  0.574061770000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.502770740000000,  0.569500020000000,  0.425938230000000 ]    mass: 15.999400    reduced_to: 48  - 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