# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5d2bc386-ffed-430b-a2a2-5c57d0691931/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 LaHO2 / P2_1/m (11) / materials id 626724](https://mdr.nims.go.jp/datasets/fa2ec2be-f34b-41d9-85d3-6e44ed0f8e94)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P2_1/m"  number: 11  Hall_symbol: "-P 2yb"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.404925880000000,     0.000000000000000,     0.014042340000000 ] # a  - [     0.000000000000000,     3.895453519999999,     0.000000000000000 ] # b  - [    -1.897676870000000,     0.000000000000000,     6.071056440000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.169965110000000,  0.750000000000000,  0.306321870000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.830034890000000,  0.250000000000000,  0.693678130000000 ]    mass: 138.905470  - symbol: H  # 3    coordinates: [  0.484934070000000,  0.250000000000000,  0.068088020000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.515065930000000,  0.750000000000000,  0.931911980000000 ]    mass: 1.007940  - symbol: O  # 5    coordinates: [  0.259575800000000,  0.250000000000000,  0.537425100000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.740424200000000,  0.750000000000000,  0.462574900000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.259175900000000,  0.250000000000000,  0.058710570000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.740824100000000,  0.750000000000000,  0.941289430000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.226792586627365,     0.000000000000000,     0.070890305531441 ] # a*  - [     0.000000000000000,     0.256709519152471,     0.000000000000000 ] # b*  - [    -0.000524570746850,     0.000000000000000,     0.164552009044907 ] # c*unit_cell:  lattice:  - [     4.404925880000000,     0.000000000000000,     0.014042340000000 ] # a  - [     0.000000000000000,     3.895453520000000,     0.000000000000000 ] # b  - [    -1.897676870000000,     0.000000000000000,     6.071056440000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.169965110000000,  0.750000000000000,  0.306321870000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.830034890000000,  0.250000000000000,  0.693678130000000 ]    mass: 138.905470    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.484934070000000,  0.250000000000000,  0.068088020000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.515065930000000,  0.750000000000000,  0.931911980000000 ]    mass: 1.007940    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.259575800000000,  0.250000000000000,  0.537425100000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.740424200000000,  0.750000000000000,  0.462574900000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.259175900000000,  0.250000000000000,  0.058710570000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.740824100000000,  0.750000000000000,  0.941289430000000 ]    mass: 15.999400    reduced_to: 8supercell:  lattice:  - [    13.214777640000001,     0.000000000000000,     0.042127020000000 ] # a  - [     0.000000000000000,    11.686360559999999,     0.000000000000000 ] # b  - [    -3.795353740000000,     0.000000000000000,    12.142112880000001 ] # c  points:  - symbol: La # 1    coordinates: [  0.056655036666667,  0.250000000000000,  0.153160935000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.389988370000000,  0.250000000000000,  0.153160935000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.723321703333333,  0.250000000000000,  0.153160935000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 4    coordinates: [  0.056655036666667,  0.583333333333333,  0.153160935000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 5    coordinates: [  0.389988370000000,  0.583333333333333,  0.153160935000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 6    coordinates: [  0.723321703333333,  0.583333333333333,  0.153160935000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 7    coordinates: [  0.056655036666667,  0.916666666666667,  0.153160935000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 8    coordinates: [  0.389988370000000,  0.916666666666667,  0.153160935000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 9    coordinates: [  0.723321703333333,  0.916666666666667,  0.153160935000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 10    coordinates: [  0.056655036666667,  0.250000000000000,  0.653160935000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 11    coordinates: [  0.389988370000000,  0.250000000000000,  0.653160935000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 12    coordinates: [  0.723321703333333,  0.250000000000000,  0.653160935000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 13    coordinates: [  0.056655036666667,  0.583333333333333,  0.653160935000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 14    coordinates: [  0.389988370000000,  0.583333333333333,  0.653160935000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 15    coordinates: [  0.723321703333333,  0.583333333333333,  0.653160935000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 16    coordinates: [  0.056655036666667,  0.916666666666667,  0.653160935000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 17    coordinates: [  0.389988370000000,  0.916666666666667,  0.653160935000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 18    coordinates: [  0.723321703333333,  0.916666666666667,  0.653160935000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 19    coordinates: [  0.276678296666667,  0.083333333333333,  0.346839065000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 20    coordinates: [  0.610011630000000,  0.083333333333333,  0.346839065000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 21    coordinates: [  0.943344963333333,  0.083333333333333,  0.346839065000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 22    coordinates: [  0.276678296666667,  0.416666666666667,  0.346839065000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 23    coordinates: [  0.610011630000000,  0.416666666666667,  0.346839065000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 24    coordinates: [  0.943344963333333,  0.416666666666667,  0.346839065000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 25    coordinates: [  0.276678296666667,  0.750000000000000,  0.346839065000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 26    coordinates: [  0.610011630000000,  0.750000000000000,  0.346839065000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 27    coordinates: [  0.943344963333333,  0.750000000000000,  0.346839065000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 28    coordinates: [  0.276678296666667,  0.083333333333333,  0.846839065000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 29    coordinates: [  0.610011630000000,  0.083333333333333,  0.846839065000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 30    coordinates: [  0.943344963333333,  0.083333333333333,  0.846839065000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 31    coordinates: [  0.276678296666667,  0.416666666666667,  0.846839065000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 32    coordinates: [  0.610011630000000,  0.416666666666667,  0.846839065000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 33    coordinates: [  0.943344963333333,  0.416666666666667,  0.846839065000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 34    coordinates: [  0.276678296666667,  0.750000000000000,  0.846839065000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 35    coordinates: [  0.610011630000000,  0.750000000000000,  0.846839065000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 36    coordinates: [  0.943344963333333,  0.750000000000000,  0.846839065000000 ]    mass: 138.905470    reduced_to: 19  - symbol: H  # 37    coordinates: [  0.161644690000000,  0.083333333333333,  0.034044010000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.494978023333333,  0.083333333333333,  0.034044010000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.828311356666667,  0.083333333333333,  0.034044010000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 40    coordinates: [  0.161644690000000,  0.416666666666667,  0.034044010000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 41    coordinates: [  0.494978023333333,  0.416666666666667,  0.034044010000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 42    coordinates: [  0.828311356666667,  0.416666666666667,  0.034044010000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 43    coordinates: [  0.161644690000000,  0.750000000000000,  0.034044010000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 44    coordinates: [  0.494978023333333,  0.750000000000000,  0.034044010000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 45    coordinates: [  0.828311356666667,  0.750000000000000,  0.034044010000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 46    coordinates: [  0.161644690000000,  0.083333333333333,  0.534044010000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 47    coordinates: [  0.494978023333333,  0.083333333333333,  0.534044010000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 48    coordinates: [  0.828311356666667,  0.083333333333333,  0.534044010000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 49    coordinates: [  0.161644690000000,  0.416666666666667,  0.534044010000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 50    coordinates: [  0.494978023333333,  0.416666666666667,  0.534044010000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 51    coordinates: [  0.828311356666667,  0.416666666666667,  0.534044010000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 52    coordinates: [  0.161644690000000,  0.750000000000000,  0.534044010000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 53    coordinates: [  0.494978023333333,  0.750000000000000,  0.534044010000000 ]    mass: 1.007940    reduced_to: 37  - 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symbol: O  # 118    coordinates: [  0.086391966666667,  0.083333333333333,  0.529355285000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 119    coordinates: [  0.419725300000000,  0.083333333333333,  0.529355285000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 120    coordinates: [  0.753058633333333,  0.083333333333333,  0.529355285000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 121    coordinates: [  0.086391966666667,  0.416666666666667,  0.529355285000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 122    coordinates: [  0.419725300000000,  0.416666666666667,  0.529355285000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 123    coordinates: [  0.753058633333333,  0.416666666666667,  0.529355285000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 124    coordinates: [  0.086391966666667,  0.750000000000000,  0.529355285000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 125    coordinates: [  0.419725300000000,  0.750000000000000,  0.529355285000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 126    coordinates: [  0.753058633333333,  0.750000000000000,  0.529355285000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 127    coordinates: [  0.246941366666667,  0.250000000000000,  0.470644715000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 128    coordinates: [  0.580274700000000,  0.250000000000000,  0.470644715000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 129    coordinates: [  0.913608033333333,  0.250000000000000,  0.470644715000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 130    coordinates: [  0.246941366666667,  0.583333333333333,  0.470644715000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 131    coordinates: [  0.580274700000000,  0.583333333333333,  0.470644715000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 132    coordinates: [  0.913608033333333,  0.583333333333333,  0.470644715000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 133    coordinates: [  0.246941366666667,  0.916666666666667,  0.470644715000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 134    coordinates: [  0.580274700000000,  0.916666666666667,  0.470644715000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 135    coordinates: [  0.913608033333333,  0.916666666666667,  0.470644715000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 136    coordinates: [  0.246941366666667,  0.250000000000000,  0.970644715000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 137    coordinates: [  0.580274700000000,  0.250000000000000,  0.970644715000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 138    coordinates: [  0.913608033333333,  0.250000000000000,  0.970644715000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 139    coordinates: [  0.246941366666667,  0.583333333333333,  0.970644715000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 140    coordinates: [  0.580274700000000,  0.583333333333333,  0.970644715000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 141    coordinates: [  0.913608033333333,  0.583333333333333,  0.970644715000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 142    coordinates: [  0.246941366666667,  0.916666666666667,  0.970644715000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 143    coordinates: [  0.580274700000000,  0.916666666666667,  0.970644715000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 144    coordinates: [  0.913608033333333,  0.916666666666667,  0.970644715000000 ]    mass: 15.999400    reduced_to: 127born_effective_charge:- # 1 (La)  - [  4.014929910000000,  0.000000000000000,  0.058535520000000 ]  - [  0.000000000000000,  3.993325170000000,  0.000000000000000 ]  - [  0.046449680000000,  0.000000000000000,  3.720702620000000 ]- # 2 (La)  - [  4.014929910000000,  0.000000000000000,  0.058535520000000 ]  - [  0.000000000000000,  3.993325170000000,  0.000000000000000 ]  - [  0.046449680000000,  0.000000000000000,  3.720702620000000 ]- # 3 (H)  - [  0.285897390000000,  0.000000000000000, -0.104949160000000 ]  - [  0.000000000000000,  0.512854330000000,  0.000000000000000 ]  - [ -0.107325040000000,  0.000000000000000,  0.384770330000000 ]- # 4 (H)  - [  0.285897390000000,  0.000000000000000, -0.104949160000000 ]  - [  0.000000000000000,  0.512854330000000,  0.000000000000000 ]  - [ -0.107325040000000,  0.000000000000000,  0.384770330000000 ]- # 5 (O)  - [ -3.072748110000000,  0.000000000000000,  0.025278390000000 ]  - [  0.000000000000000, -2.646811840000000,  0.000000000000000 ]  - [  0.040581590000000,  0.000000000000000, -1.963463510000000 ]- # 6 (O)  - [ -3.072748110000000,  0.000000000000000,  0.025278390000000 ]  - [  0.000000000000000, -2.646811840000000,  0.000000000000000 ]  - [  0.040581590000000,  0.000000000000000, -1.963463510000000 ]- # 7 (O)  - [ -1.228079190000000,  0.000000000000000,  0.021135250000000 ]  - [  0.000000000000000, -1.859367650000000,  0.000000000000000 ]  - [  0.020293780000000,  0.000000000000000, -2.142009440000000 ]- # 8 (O)  - [ -1.228079190000000,  0.000000000000000,  0.021135250000000 ]  - [  0.000000000000000, -1.859367650000000,  0.000000000000000 ]  - [  0.020293780000000,  0.000000000000000, -2.142009440000000 ]dielectric_constant:  - [  4.017348700000000,  0.000000000000000, -0.029886730000000 ]  - [  0.000000000000000,  4.073280580000000,  0.000000000000000 ]  - [ -0.029858070000000,  0.000000000000000,  3.780980140000000 ]displacements:- atom:    1  displacement:    [   0.0099999491877469,  0.0000000000000000,  0.0000318785583010 ]  forces:  - [  -0.1280807300000000,  0.0000000000000000, -0.0029341500000000 ]  - [   0.0219905100000000,  0.0000000000000000, -0.0017283800000000 ]  - [   0.0223105100000000,  0.0000000000000000,  0.0027638200000000 ]  - [  -0.0070495900000000,  0.0005767900000000,  0.0016922700000000 ]  - [   0.0025444200000000,  0.0026109300000000, -0.0001274200000000 ]  - [   0.0030795200000000, -0.0030265700000000,  0.0002300800000000 ]  - [  -0.0070495900000000, -0.0005767900000000,  0.0016922700000000 ]  - [   0.0025444200000000, -0.0026109300000000, -0.0001274200000000 ]  - [   0.0030795200000000,  0.0030265700000000,  0.0002300800000000 ]  - [  -0.0022262400000000,  0.0000000000000000, -0.0030943700000000 ]  - 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[   0.1288402500000000,  0.0000000000000000,  0.0014526100000000 ]  - [  -0.0220500900000000,  0.0000000000000000,  0.0021604700000000 ]  - [  -0.0217031200000000,  0.0000000000000000, -0.0023205000000000 ]  - [   0.0073428500000000, -0.0006919500000000, -0.0020559600000000 ]  - [  -0.0028166800000000, -0.0025867000000000,  0.0005661300000000 ]  - [  -0.0022756100000000,  0.0030498000000000,  0.0002332200000000 ]  - [   0.0073428500000000,  0.0006919500000000, -0.0020559600000000 ]  - [  -0.0028166800000000,  0.0025867000000000,  0.0005661300000000 ]  - [  -0.0022756100000000, -0.0030498000000000,  0.0002332200000000 ]  - [   0.0024999300000000,  0.0000000000000000,  0.0027493000000000 ]  - [  -0.0013930200000000,  0.0000000000000000, -0.0019868000000000 ]  - [  -0.0008601400000000,  0.0000000000000000, -0.0010302700000000 ]  - [   0.0014481500000000,  0.0001021200000000,  0.0013341700000000 ]  - [  -0.0007909800000000, -0.0003999700000000, -0.0008723000000000 ]  - [  -0.0002579900000000,  0.0004376700000000, -0.0001240900000000 ]  - 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