# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/51184dcd-5723-4260-ae08-08aad2a82831/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 Bi2P4O13 / C2/c (15) / materials id 28541](https://mdr.nims.go.jp/datasets/8d604756-0f1d-4c2e-9fe9-fcc14888ed41)

## 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:  - [     5.997194170000000,    -3.447668735000000,    -0.018730660000000 ] # a  - [     5.997194170000000,     3.447668735000000,    -0.018730660000000 ] # b  - [    -3.687010440000000,     0.000000000000000,    12.693730210000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.760590180000000,  0.239409820000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.239409820000000,  0.760590180000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.689604560000000,  0.314718180000000,  0.936298360000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.685281820000000,  0.310395440000000,  0.563701640000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.310395440000000,  0.685281820000000,  0.063701640000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.314718180000000,  0.689604560000000,  0.436298360000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.102339090000000,  0.120454370000000,  0.894693230000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.879545630000000,  0.897660910000000,  0.605306770000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.897660910000000,  0.879545630000000,  0.105306770000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.120454370000000,  0.102339090000000,  0.394693230000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.092022990000000,  0.103918210000000,  0.656635670000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.896081790000000,  0.907977010000000,  0.843364330000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.703874040000000,  0.690377340000000,  0.225900500000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.309622660000000,  0.296125960000000,  0.274099500000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.296125960000000,  0.309622660000000,  0.774099500000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.690377340000000,  0.703874040000000,  0.725900500000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.437829930000000,  0.074926630000000,  0.096403030000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.925073370000000,  0.562170070000000,  0.403596970000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.562170070000000,  0.925073370000000,  0.903596970000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.074926630000000,  0.437829930000000,  0.596403030000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.078453790000000,  0.421789270000000,  0.097504180000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.578210730000000,  0.921546210000000,  0.402495820000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.921546210000000,  0.578210730000000,  0.902495820000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.421789270000000,  0.078453790000000,  0.597504180000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.103918210000000,  0.092022990000000,  0.156635670000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.907977010000000,  0.896081790000000,  0.343364330000000 ]    mass: 15.999400  - symbol: P  # 27    coordinates: [  0.841739150000000,  0.137286870000000,  0.635989590000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.862713130000000,  0.158260850000000,  0.864010410000000 ]    mass: 30.973762  - symbol: P  # 29    coordinates: [  0.158260850000000,  0.862713130000000,  0.364010410000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.137286870000000,  0.841739150000000,  0.135989590000000 ]    mass: 30.973762  - symbol: P  # 31    coordinates: [  0.224797390000000,  0.240354790000000,  0.659777420000000 ]    mass: 30.973762  - symbol: P  # 32    coordinates: [  0.759645210000000,  0.775202610000000,  0.840222580000000 ]    mass: 30.973762  - symbol: P  # 33    coordinates: [  0.775202610000000,  0.759645210000000,  0.340222580000000 ]    mass: 30.973762  - symbol: P  # 34    coordinates: [  0.240354790000000,  0.224797390000000,  0.159777420000000 ]    mass: 30.973762  - symbol: Bi # 35    coordinates: [  0.304270690000000,  0.306710390000000,  0.944668980000000 ]    mass: 208.980400  - symbol: Bi # 36    coordinates: [  0.693289610000000,  0.695729310000000,  0.555331020000000 ]    mass: 208.980400  - symbol: Bi # 37    coordinates: [  0.695729310000000,  0.693289610000000,  0.055331020000000 ]    mass: 208.980400  - symbol: Bi # 38    coordinates: [  0.306710390000000,  0.304270690000000,  0.444668980000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [     0.083448023213049,    -0.145025534188974,     0.024238244211421 ] # a*  - [     0.083448023213049,     0.145025534188974,     0.024238244211421 ] # b*  - [     0.000246269067424,     0.000000000000000,     0.078850580567258 ] # c*unit_cell:  lattice:  - [    11.994388340000000,     0.000000000000000,    -0.037461320000000 ] # a  - [     0.000000000000000,     6.895337470000000,     0.000000000000000 ] # b  - [    -3.687010440000000,     0.000000000000000,    12.693730210000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.739409820000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.260590180000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.002161370000000,  0.312556810000000,  0.936298360000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.497838630000000,  0.812556810000000,  0.563701640000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.497838630000000,  0.187443190000000,  0.063701640000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.002161370000000,  0.687443190000000,  0.436298360000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.111396730000000,  0.009057640000000,  0.894693230000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.388603270000000,  0.509057640000000,  0.605306770000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.388603270000000,  0.490942360000000,  0.105306770000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.111396730000000,  0.990942360000000,  0.394693230000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.097970600000000,  0.005947610000000,  0.656635670000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.402029400000000,  0.505947610000000,  0.843364330000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.197125690000000,  0.493251650000000,  0.225900500000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.302874310000000,  0.993251650000000,  0.274099500000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.302874310000000,  0.006748350000000,  0.774099500000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.197125690000000,  0.506748350000000,  0.725900500000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.256378280000000,  0.818548350000000,  0.096403030000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.243621720000000,  0.318548350000000,  0.403596970000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.243621720000000,  0.681451650000000,  0.903596970000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.256378280000000,  0.181451650000000,  0.596403030000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.250121530000000,  0.171667740000000,  0.097504180000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.249878470000000,  0.671667740000000,  0.402495820000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.249878470000000,  0.328332260000000,  0.902495820000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.250121530000000,  0.828332260000000,  0.597504180000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.097970600000000,  0.994052390000000,  0.156635670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.402029400000000,  0.494052390000000,  0.343364330000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.239409820000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.760590180000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 29    coordinates: [  0.502161370000000,  0.812556810000000,  0.936298360000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 30    coordinates: [  0.997838630000000,  0.312556810000000,  0.563701640000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 31    coordinates: [  0.997838630000000,  0.687443190000000,  0.063701640000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 32    coordinates: [  0.502161370000000,  0.187443190000000,  0.436298360000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 33    coordinates: [  0.611396730000000,  0.509057640000000,  0.894693230000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 34    coordinates: [  0.888603270000000,  0.009057640000000,  0.605306770000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 35    coordinates: [  0.888603270000000,  0.990942360000000,  0.105306770000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 36    coordinates: [  0.611396730000000,  0.490942360000000,  0.394693230000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 37    coordinates: [  0.597970600000000,  0.505947610000000,  0.656635670000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 38    coordinates: [  0.902029400000000,  0.005947610000000,  0.843364330000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 39    coordinates: [  0.697125690000000,  0.993251650000000,  0.225900500000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 40    coordinates: [  0.802874310000000,  0.493251650000000,  0.274099500000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 41    coordinates: [  0.802874310000000,  0.506748350000000,  0.774099500000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 42    coordinates: [  0.697125690000000,  0.006748350000000,  0.725900500000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 43    coordinates: [  0.756378280000000,  0.318548350000000,  0.096403030000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 44    coordinates: [  0.743621720000000,  0.818548350000000,  0.403596970000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 45    coordinates: [  0.743621720000000,  0.181451650000000,  0.903596970000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 46    coordinates: [  0.756378280000000,  0.681451650000000,  0.596403030000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 47    coordinates: [  0.750121530000000,  0.671667740000000,  0.097504180000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 48    coordinates: [  0.749878470000000,  0.171667740000000,  0.402495820000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 49    coordinates: [  0.749878470000000,  0.828332260000000,  0.902495820000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 50    coordinates: [  0.750121530000000,  0.328332260000000,  0.597504180000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 51    coordinates: [  0.597970600000000,  0.494052390000000,  0.156635670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 52    coordinates: [  0.902029400000000,  0.994052390000000,  0.343364330000000 ]    mass: 15.999400    reduced_to: 26  - symbol: P  # 53    coordinates: [  0.489513010000000,  0.647773860000000,  0.635989590000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 54    coordinates: [  0.010486990000000,  0.147773860000000,  0.864010410000000 ]    mass: 30.973762    reduced_to: 54  - symbol: P  # 55    coordinates: [  0.010486990000000,  0.852226140000000,  0.364010410000000 ]    mass: 30.973762    reduced_to: 55  - symbol: P  # 56    coordinates: [  0.489513010000000,  0.352226140000000,  0.135989590000000 ]    mass: 30.973762    reduced_to: 56  - symbol: P  # 57    coordinates: [  0.232576090000000,  0.007778700000000,  0.659777420000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 58    coordinates: [  0.267423910000000,  0.507778700000000,  0.840222580000000 ]    mass: 30.973762    reduced_to: 58  - symbol: P  # 59    coordinates: [  0.267423910000000,  0.492221300000000,  0.340222580000000 ]    mass: 30.973762    reduced_to: 59  - symbol: P  # 60    coordinates: [  0.232576090000000,  0.992221300000000,  0.159777420000000 ]    mass: 30.973762    reduced_to: 60  - symbol: P  # 61    coordinates: [  0.989513010000000,  0.147773860000000,  0.635989590000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 62    coordinates: [  0.510486990000000,  0.647773860000000,  0.864010410000000 ]    mass: 30.973762    reduced_to: 54  - symbol: P  # 63    coordinates: [  0.510486990000000,  0.352226140000000,  0.364010410000000 ]    mass: 30.973762    reduced_to: 55  - symbol: P  # 64    coordinates: [  0.989513010000000,  0.852226140000000,  0.135989590000000 ]    mass: 30.973762    reduced_to: 56  - symbol: P  # 65    coordinates: [  0.732576090000000,  0.507778700000000,  0.659777420000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 66    coordinates: [  0.767423910000000,  0.007778700000000,  0.840222580000000 ]    mass: 30.973762    reduced_to: 58  - symbol: P  # 67    coordinates: [  0.767423910000000,  0.992221300000000,  0.340222580000000 ]    mass: 30.973762    reduced_to: 59  - symbol: P  # 68    coordinates: [  0.732576090000000,  0.492221300000000,  0.159777420000000 ]    mass: 30.973762    reduced_to: 60  - symbol: Bi # 69    coordinates: [  0.305490540000000,  0.001219850000000,  0.944668980000000 ]    mass: 208.980400    reduced_to: 69  - symbol: Bi # 70    coordinates: [  0.194509460000000,  0.501219850000000,  0.555331020000000 ]    mass: 208.980400    reduced_to: 70  - symbol: Bi # 71    coordinates: [  0.194509460000000,  0.498780150000000,  0.055331020000000 ]    mass: 208.980400    reduced_to: 71  - symbol: Bi # 72    coordinates: [  0.305490540000000,  0.998780150000000,  0.444668980000000 ]    mass: 208.980400    reduced_to: 72  - symbol: Bi # 73    coordinates: [  0.805490540000000,  0.501219850000000,  0.944668980000000 ]    mass: 208.980400    reduced_to: 69  - symbol: Bi # 74    coordinates: [  0.694509460000000,  0.001219850000000,  0.555331020000000 ]    mass: 208.980400    reduced_to: 70  - symbol: Bi # 75    coordinates: [  0.694509460000000,  0.998780150000000,  0.055331020000000 ]    mass: 208.980400    reduced_to: 71  - symbol: Bi # 76    coordinates: [  0.805490540000000,  0.498780150000000,  0.444668980000000 ]    mass: 208.980400    reduced_to: 72supercell:  lattice:  - [    11.994388340000000,     0.000000000000000,    -0.037461320000000 ] # a  - [     0.000000000000000,     6.895337470000000,     0.000000000000000 ] # b  - [    -3.687010440000000,     0.000000000000000,    12.693730210000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.739409820000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.260590180000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.002161370000000,  0.312556810000000,  0.936298360000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.497838630000000,  0.812556810000000,  0.563701640000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.497838630000000,  0.187443190000000,  0.063701640000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.002161370000000,  0.687443190000000,  0.436298360000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.111396730000000,  0.009057640000000,  0.894693230000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.388603270000000,  0.509057640000000,  0.605306770000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.388603270000000,  0.490942360000000,  0.105306770000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.111396730000000,  0.990942360000000,  0.394693230000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.097970600000000,  0.005947610000000,  0.656635670000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.402029400000000,  0.505947610000000,  0.843364330000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.197125690000000,  0.493251650000000,  0.225900500000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.302874310000000,  0.993251650000000,  0.274099500000000 ]    mass: 15.999400    reduced_to: 14  - 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