# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4492acf0-bddb-4413-a8c9-5c429ba3d990/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 LaBO3 / P2_1/m (11) / materials id 7492](https://mdr.nims.go.jp/datasets/f2c9cd8b-262d-4e1c-ba41-6b066cf33589)

## 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,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.153267630000000,     0.000000000000000,     0.031952650000000 ] # a  - [     0.000000000000000,     5.062598440000000,     0.000000000000000 ] # b  - [    -1.956099560000000,     0.000000000000000,     5.964776360000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.497707260000000,  0.250000000000000,  0.253098690000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.502292740000000,  0.750000000000000,  0.746901310000000 ]    mass: 10.811000  - symbol: O  # 3    coordinates: [  0.340476690000000,  0.015172110000000,  0.170999360000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.659523310000000,  0.515172110000000,  0.829000640000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.169391790000000,  0.750000000000000,  0.615420050000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.830608210000000,  0.250000000000000,  0.384579950000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.659523310000000,  0.984827890000000,  0.829000640000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.340476690000000,  0.484827890000000,  0.170999360000000 ]    mass: 15.999400  - symbol: La # 9    coordinates: [  0.120970110000000,  0.250000000000000,  0.776408980000000 ]    mass: 138.905470  - symbol: La # 10    coordinates: [  0.879029890000000,  0.750000000000000,  0.223591020000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.240168334567976,     0.000000000000000,     0.078761238514289 ] # a*  - [     0.000000000000000,     0.197527023296756,     0.000000000000000 ] # b*  - [    -0.001286555316138,     0.000000000000000,     0.167228963754843 ] # c*unit_cell:  lattice:  - [     4.153267630000000,     0.000000000000000,     0.031952650000000 ] # a  - [     0.000000000000000,     5.062598440000000,     0.000000000000000 ] # b  - [    -1.956099560000000,     0.000000000000000,     5.964776360000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.497707260000000,  0.250000000000000,  0.253098690000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.502292740000000,  0.750000000000000,  0.746901310000000 ]    mass: 10.811000    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.340476690000000,  0.015172110000000,  0.170999360000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.659523310000000,  0.515172110000000,  0.829000640000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.169391790000000,  0.750000000000000,  0.615420050000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.830608210000000,  0.250000000000000,  0.384579950000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.659523310000000,  0.984827890000000,  0.829000640000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.340476690000000,  0.484827890000000,  0.170999360000000 ]    mass: 15.999400    reduced_to: 8  - symbol: La # 9    coordinates: [  0.120970110000000,  0.250000000000000,  0.776408980000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.879029890000000,  0.750000000000000,  0.223591020000000 ]    mass: 138.905470    reduced_to: 10supercell:  lattice:  - [    12.459802890000001,     0.000000000000000,     0.095857950000000 ] # a  - [     0.000000000000000,    10.125196880000001,     0.000000000000000 ] # b  - [    -3.912199120000000,     0.000000000000000,    11.929552720000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.165902420000000,  0.125000000000000,  0.126549345000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.499235753333333,  0.125000000000000,  0.126549345000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.832569086666667,  0.125000000000000,  0.126549345000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.165902420000000,  0.625000000000000,  0.126549345000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 5    coordinates: [  0.499235753333333,  0.625000000000000,  0.126549345000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 6    coordinates: [  0.832569086666667,  0.625000000000000,  0.126549345000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 7    coordinates: [  0.165902420000000,  0.125000000000000,  0.626549345000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 8    coordinates: [  0.499235753333333,  0.125000000000000,  0.626549345000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 9    coordinates: [  0.832569086666667,  0.125000000000000,  0.626549345000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 10    coordinates: [  0.165902420000000,  0.625000000000000,  0.626549345000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 11    coordinates: [  0.499235753333333,  0.625000000000000,  0.626549345000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 12    coordinates: [  0.832569086666667,  0.625000000000000,  0.626549345000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 13    coordinates: [  0.167430913333333,  0.375000000000000,  0.373450655000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.500764246666667,  0.375000000000000,  0.373450655000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 15    coordinates: [  0.834097580000000,  0.375000000000000,  0.373450655000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 16    coordinates: [  0.167430913333333,  0.875000000000000,  0.373450655000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 17    coordinates: [  0.500764246666667,  0.875000000000000,  0.373450655000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 18    coordinates: [  0.834097580000000,  0.875000000000000,  0.373450655000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 19    coordinates: [  0.167430913333333,  0.375000000000000,  0.873450655000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 20    coordinates: [  0.500764246666667,  0.375000000000000,  0.873450655000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 21    coordinates: [  0.834097580000000,  0.375000000000000,  0.873450655000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 22    coordinates: [  0.167430913333333,  0.875000000000000,  0.873450655000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 23    coordinates: [  0.500764246666667,  0.875000000000000,  0.873450655000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 24    coordinates: [  0.834097580000000,  0.875000000000000,  0.873450655000000 ]    mass: 10.811000    reduced_to: 13  - symbol: O  # 25    coordinates: [  0.113492230000000,  0.007586055000000,  0.085499680000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.446825563333333,  0.007586055000000,  0.085499680000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.780158896666667,  0.007586055000000,  0.085499680000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.113492230000000,  0.507586055000000,  0.085499680000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.446825563333333,  0.507586055000000,  0.085499680000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.780158896666667,  0.507586055000000,  0.085499680000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.113492230000000,  0.007586055000000,  0.585499680000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.446825563333333,  0.007586055000000,  0.585499680000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 33    coordinates: [  0.780158896666667,  0.007586055000000,  0.585499680000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.113492230000000,  0.507586055000000,  0.585499680000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 35    coordinates: [  0.446825563333333,  0.507586055000000,  0.585499680000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 36    coordinates: [  0.780158896666667,  0.507586055000000,  0.585499680000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 37    coordinates: [  0.219841103333333,  0.257586055000000,  0.414500320000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.553174436666667,  0.257586055000000,  0.414500320000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.886507770000000,  0.257586055000000,  0.414500320000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.219841103333333,  0.757586055000000,  0.414500320000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.553174436666667,  0.757586055000000,  0.414500320000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.886507770000000,  0.757586055000000,  0.414500320000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.219841103333333,  0.257586055000000,  0.914500320000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 44    coordinates: [  0.553174436666667,  0.257586055000000,  0.914500320000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 45    coordinates: [  0.886507770000000,  0.257586055000000,  0.914500320000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.219841103333333,  0.757586055000000,  0.914500320000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 47    coordinates: [  0.553174436666667,  0.757586055000000,  0.914500320000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 48    coordinates: [  0.886507770000000,  0.757586055000000,  0.914500320000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 49    coordinates: [  0.056463930000000,  0.375000000000000,  0.307710025000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.389797263333333,  0.375000000000000,  0.307710025000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.723130596666667,  0.375000000000000,  0.307710025000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.056463930000000,  0.875000000000000,  0.307710025000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.389797263333333,  0.875000000000000,  0.307710025000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.723130596666667,  0.875000000000000,  0.307710025000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.056463930000000,  0.375000000000000,  0.807710025000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.389797263333333,  0.375000000000000,  0.807710025000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.723130596666667,  0.375000000000000,  0.807710025000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 58    coordinates: [  0.056463930000000,  0.875000000000000,  0.807710025000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 59    coordinates: [  0.389797263333333,  0.875000000000000,  0.807710025000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 60    coordinates: [  0.723130596666667,  0.875000000000000,  0.807710025000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 61    coordinates: [  0.276869403333333,  0.125000000000000,  0.192289975000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.610202736666667,  0.125000000000000,  0.192289975000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.943536070000000,  0.125000000000000,  0.192289975000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.276869403333333,  0.625000000000000,  0.192289975000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.610202736666667,  0.625000000000000,  0.192289975000000 ]    mass: 15.999400    reduced_to: 61  - 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symbol: O  # 90    coordinates: [  0.780158896666667,  0.742413945000000,  0.085499680000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 91    coordinates: [  0.113492230000000,  0.242413945000000,  0.585499680000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 92    coordinates: [  0.446825563333333,  0.242413945000000,  0.585499680000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 93    coordinates: [  0.780158896666667,  0.242413945000000,  0.585499680000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 94    coordinates: [  0.113492230000000,  0.742413945000000,  0.585499680000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 95    coordinates: [  0.446825563333333,  0.742413945000000,  0.585499680000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 96    coordinates: [  0.780158896666667,  0.742413945000000,  0.585499680000000 ]    mass: 15.999400    reduced_to: 85  - symbol: La # 97    coordinates: [  0.040323370000000,  0.125000000000000,  0.388204490000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 98    coordinates: [  0.373656703333333,  0.125000000000000,  0.388204490000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 99    coordinates: [  0.706990036666667,  0.125000000000000,  0.388204490000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 100    coordinates: [  0.040323370000000,  0.625000000000000,  0.388204490000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 101    coordinates: [  0.373656703333333,  0.625000000000000,  0.388204490000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 102    coordinates: [  0.706990036666667,  0.625000000000000,  0.388204490000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 103    coordinates: [  0.040323370000000,  0.125000000000000,  0.888204490000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 104    coordinates: [  0.373656703333333,  0.125000000000000,  0.888204490000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 105    coordinates: [  0.706990036666667,  0.125000000000000,  0.888204490000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 106    coordinates: [  0.040323370000000,  0.625000000000000,  0.888204490000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 107    coordinates: [  0.373656703333333,  0.625000000000000,  0.888204490000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 108    coordinates: [  0.706990036666667,  0.625000000000000,  0.888204490000000 ]    mass: 138.905470    reduced_to: 97  - symbol: La # 109    coordinates: [  0.293009963333333,  0.375000000000000,  0.111795510000000 ]    mass: 138.905470    reduced_to: 109  - symbol: La # 110    coordinates: [  0.626343296666667,  0.375000000000000,  0.111795510000000 ]    mass: 138.905470    reduced_to: 109  - symbol: La # 111    coordinates: [  0.959676630000000,  0.375000000000000,  0.111795510000000 ]    mass: 138.905470    reduced_to: 109  - symbol: La # 112    coordinates: [  0.293009963333333,  0.875000000000000,  0.111795510000000 ]    mass: 138.905470    reduced_to: 109  - symbol: La # 113    coordinates: [  0.626343296666667,  0.875000000000000,  0.111795510000000 ]    mass: 138.905470    reduced_to: 109  - symbol: La # 114    coordinates: [  0.959676630000000,  0.875000000000000,  0.111795510000000 ]    mass: 138.905470    reduced_to: 109  - symbol: La # 115    coordinates: [  0.293009963333333,  0.375000000000000,  0.611795510000000 ]    mass: 138.905470    reduced_to: 109  - symbol: La # 116    coordinates: [  0.626343296666667,  0.375000000000000,  0.611795510000000 ]    mass: 138.905470    reduced_to: 109  - symbol: La # 117    coordinates: [  0.959676630000000,  0.375000000000000,  0.611795510000000 ]    mass: 138.905470    reduced_to: 109  - symbol: La # 118    coordinates: [  0.293009963333333,  0.875000000000000,  0.611795510000000 ]    mass: 138.905470    reduced_to: 109  - symbol: La # 119    coordinates: [  0.626343296666667,  0.875000000000000,  0.611795510000000 ]    mass: 138.905470    reduced_to: 109  - symbol: La # 120    coordinates: [  0.959676630000000,  0.875000000000000,  0.611795510000000 ]    mass: 138.905470    reduced_to: 109born_effective_charge:- # 1 (B)  - [  1.836077310000000,  0.000000000000000,  1.127636990000000 ]  - [  0.000000000000000,  2.839939920000000,  0.000000000000000 ]  - [  1.293756580000000,  0.000000000000000,  1.494550760000000 ]- # 2 (B)  - [  1.836077310000000,  0.000000000000000,  1.127636990000000 ]  - [  0.000000000000000,  2.839939920000000,  0.000000000000000 ]  - [  1.293756580000000,  0.000000000000000,  1.494550760000000 ]- # 3 (O)  - [ -2.191373320000000, -0.388751340000000, -0.278658880000000 ]  - [ -0.444362960000000, -2.523155340000000, -0.020661720000000 ]  - [ -0.315916470000000, -0.093246130000000, -1.558091640000000 ]- # 4 (O)  - [ -2.191373320000000,  0.388751340000000, -0.278658880000000 ]  - [  0.444362960000000, -2.523155340000000,  0.020661720000000 ]  - [ -0.315916470000000,  0.093246130000000, -1.558091640000000 ]- # 5 (O)  - [ -1.795429690000000,  0.000000000000000, -0.811217250000000 ]  - [  0.000000000000000, -1.886656750000000,  0.000000000000000 ]  - [ -0.841037590000000,  0.000000000000000, -2.530544190000000 ]- # 6 (O)  - [ -1.795429690000000,  0.000000000000000, -0.811217250000000 ]  - 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