# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/02d8b79a-abc6-4bc2-bd68-3b591b5d3ae2/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 LiLa2OsO6 / P2_1/c (14) / materials id 12451](https://mdr.nims.go.jp/datasets/c4b89944-79f5-48be-9c31-875ba3a5d92f)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.496230560000000,     0.000000000000000,    -0.000385190000000 ] # a  - [     0.000000000000000,     5.598639960000000,     0.000000000000000 ] # b  - [    -5.459257710000000,     0.000000000000000,     7.790846330000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: O  # 3    coordinates: [  0.742393730000000,  0.715966770000000,  0.544079800000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.257606270000000,  0.215966770000000,  0.955920200000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.257606270000000,  0.284033230000000,  0.455920200000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.742393730000000,  0.784033230000000,  0.044079800000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.331792610000000,  0.988106540000000,  0.253909850000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.668207390000000,  0.488106540000000,  0.246090150000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.172353240000000,  0.700783700000000,  0.960564860000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.827646760000000,  0.200783700000000,  0.539435140000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.827646760000000,  0.299216300000000,  0.039435140000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.172353240000000,  0.799216300000000,  0.460564860000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.331792610000000,  0.511893460000000,  0.753909850000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.668207390000000,  0.011893460000000,  0.746090150000000 ]    mass: 15.999400  - symbol: La # 15    coordinates: [  0.238893520000000,  0.947639900000000,  0.748602660000000 ]    mass: 138.905470  - symbol: La # 16    coordinates: [  0.761106480000000,  0.447639900000000,  0.751397340000000 ]    mass: 138.905470  - symbol: La # 17    coordinates: [  0.238893520000000,  0.552360100000000,  0.248602660000000 ]    mass: 138.905470  - symbol: La # 18    coordinates: [  0.761106480000000,  0.052360100000000,  0.251397340000000 ]    mass: 138.905470  - symbol: Os # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 190.230000  - symbol: Os # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 190.230000  reciprocal_lattice: # without 2pi  - [     0.181951812293977,     0.000000000000000,     0.127498578721725 ] # a*  - [     0.000000000000000,     0.178614807729126,     0.000000000000000 ] # b*  - [     0.000008995944164,     0.000000000000000,     0.128362063480405 ] # c*unit_cell:  lattice:  - [     5.496230560000000,     0.000000000000000,    -0.000385190000000 ] # a  - [     0.000000000000000,     5.598639960000000,     0.000000000000000 ] # b  - [    -5.459257710000000,     0.000000000000000,     7.790846330000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.742393730000000,  0.715966770000000,  0.544079800000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.257606270000000,  0.215966770000000,  0.955920200000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.257606270000000,  0.284033230000000,  0.455920200000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.742393730000000,  0.784033230000000,  0.044079800000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.331792610000000,  0.988106540000000,  0.253909850000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.668207390000000,  0.488106540000000,  0.246090150000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.172353240000000,  0.700783700000000,  0.960564860000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.827646760000000,  0.200783700000000,  0.539435140000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.827646760000000,  0.299216300000000,  0.039435140000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.172353240000000,  0.799216300000000,  0.460564860000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.331792610000000,  0.511893460000000,  0.753909850000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.668207390000000,  0.011893460000000,  0.746090150000000 ]    mass: 15.999400    reduced_to: 14  - symbol: La # 15    coordinates: [  0.238893520000000,  0.947639900000000,  0.748602660000000 ]    mass: 138.905470    reduced_to: 15  - symbol: La # 16    coordinates: [  0.761106480000000,  0.447639900000000,  0.751397340000000 ]    mass: 138.905470    reduced_to: 16  - symbol: La # 17    coordinates: [  0.238893520000000,  0.552360100000000,  0.248602660000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 18    coordinates: [  0.761106480000000,  0.052360100000000,  0.251397340000000 ]    mass: 138.905470    reduced_to: 18  - symbol: Os # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 19  - symbol: Os # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 20supercell:  lattice:  - [    10.992461120000000,     0.000000000000000,    -0.000770380000000 ] # a  - [     0.000000000000000,    11.197279920000000,     0.000000000000000 ] # b  - [    -5.459257710000000,     0.000000000000000,     7.790846330000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.371196865000000,  0.357983385000000,  0.544079800000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.871196865000000,  0.357983385000000,  0.544079800000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.371196865000000,  0.857983385000000,  0.544079800000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.871196865000000,  0.857983385000000,  0.544079800000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.128803135000000,  0.107983385000000,  0.955920200000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.628803135000000,  0.107983385000000,  0.955920200000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.128803135000000,  0.607983385000000,  0.955920200000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.628803135000000,  0.607983385000000,  0.955920200000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.128803135000000,  0.142016615000000,  0.455920200000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.628803135000000,  0.142016615000000,  0.455920200000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.128803135000000,  0.642016615000000,  0.455920200000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.628803135000000,  0.642016615000000,  0.455920200000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.371196865000000,  0.392016615000000,  0.044079800000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.871196865000000,  0.392016615000000,  0.044079800000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.371196865000000,  0.892016615000000,  0.044079800000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.871196865000000,  0.892016615000000,  0.044079800000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.165896305000000,  0.494053270000000,  0.253909850000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.665896305000000,  0.494053270000000,  0.253909850000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.165896305000000,  0.994053270000000,  0.253909850000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.665896305000000,  0.994053270000000,  0.253909850000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.334103695000000,  0.244053270000000,  0.246090150000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.834103695000000,  0.244053270000000,  0.246090150000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.334103695000000,  0.744053270000000,  0.246090150000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.834103695000000,  0.744053270000000,  0.246090150000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.086176620000000,  0.350391850000000,  0.960564860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.586176620000000,  0.350391850000000,  0.960564860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.086176620000000,  0.850391850000000,  0.960564860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.586176620000000,  0.850391850000000,  0.960564860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.413823380000000,  0.100391850000000,  0.539435140000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.913823380000000,  0.100391850000000,  0.539435140000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.413823380000000,  0.600391850000000,  0.539435140000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.913823380000000,  0.600391850000000,  0.539435140000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.413823380000000,  0.149608150000000,  0.039435140000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.913823380000000,  0.149608150000000,  0.039435140000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.413823380000000,  0.649608150000000,  0.039435140000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.913823380000000,  0.649608150000000,  0.039435140000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.086176620000000,  0.399608150000000,  0.460564860000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.586176620000000,  0.399608150000000,  0.460564860000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.086176620000000,  0.899608150000000,  0.460564860000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.586176620000000,  0.899608150000000,  0.460564860000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.165896305000000,  0.255946730000000,  0.753909850000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.665896305000000,  0.255946730000000,  0.753909850000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.165896305000000,  0.755946730000000,  0.753909850000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.665896305000000,  0.755946730000000,  0.753909850000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.334103695000000,  0.005946730000000,  0.746090150000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.834103695000000,  0.005946730000000,  0.746090150000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.334103695000000,  0.505946730000000,  0.746090150000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.834103695000000,  0.505946730000000,  0.746090150000000 ]    mass: 15.999400    reduced_to: 53  - symbol: La # 57    coordinates: [  0.119446760000000,  0.473819950000000,  0.748602660000000 ]    mass: 138.905470    reduced_to: 57  - symbol: La # 58    coordinates: [  0.619446760000000,  0.473819950000000,  0.748602660000000 ]    mass: 138.905470    reduced_to: 57  - symbol: La # 59    coordinates: [  0.119446760000000,  0.973819950000000,  0.748602660000000 ]    mass: 138.905470    reduced_to: 57  - symbol: La # 60    coordinates: [  0.619446760000000,  0.973819950000000,  0.748602660000000 ]    mass: 138.905470    reduced_to: 57  - symbol: La # 61    coordinates: [  0.380553240000000,  0.223819950000000,  0.751397340000000 ]    mass: 138.905470    reduced_to: 61  - symbol: La # 62    coordinates: [  0.880553240000000,  0.223819950000000,  0.751397340000000 ]    mass: 138.905470    reduced_to: 61  - symbol: La # 63    coordinates: [  0.380553240000000,  0.723819950000000,  0.751397340000000 ]    mass: 138.905470    reduced_to: 61  - symbol: La # 64    coordinates: [  0.880553240000000,  0.723819950000000,  0.751397340000000 ]    mass: 138.905470    reduced_to: 61  - symbol: La # 65    coordinates: [  0.119446760000000,  0.276180050000000,  0.248602660000000 ]    mass: 138.905470    reduced_to: 65  - symbol: La # 66    coordinates: [  0.619446760000000,  0.276180050000000,  0.248602660000000 ]    mass: 138.905470    reduced_to: 65  - symbol: La # 67    coordinates: [  0.119446760000000,  0.776180050000000,  0.248602660000000 ]    mass: 138.905470    reduced_to: 65  - symbol: La # 68    coordinates: [  0.619446760000000,  0.776180050000000,  0.248602660000000 ]    mass: 138.905470    reduced_to: 65  - symbol: La # 69    coordinates: [  0.380553240000000,  0.026180050000000,  0.251397340000000 ]    mass: 138.905470    reduced_to: 69  - symbol: La # 70    coordinates: [  0.880553240000000,  0.026180050000000,  0.251397340000000 ]    mass: 138.905470    reduced_to: 69  - symbol: La # 71    coordinates: [  0.380553240000000,  0.526180050000000,  0.251397340000000 ]    mass: 138.905470    reduced_to: 69  - symbol: La # 72    coordinates: [  0.880553240000000,  0.526180050000000,  0.251397340000000 ]    mass: 138.905470    reduced_to: 69  - symbol: Os # 73    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 73  - symbol: Os # 74    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 73  - symbol: Os # 75    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 73  - symbol: Os # 76    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 73  - symbol: Os # 77    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 77  - symbol: Os # 78    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 77  - symbol: Os # 79    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 77  - symbol: Os # 80    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 77displacements:- atom:    1  displacement:    [   0.0099999999754422,  0.0000000000000000, -0.0000007008257657 ]  forces:  - [  -0.0317265900000000,  0.0014092500000000,  0.0003724900000000 ]  - [   0.0000711000000000, -0.0000557400000000,  0.0000598800000000 ]  - [  -0.0000211300000000,  0.0000284000000000, -0.0000053800000000 ]  - [  -0.0002169300000000, -0.0000132100000000, -0.0000199700000000 ]  - [   0.0000083600000000, -0.0000089400000000, -0.0000649900000000 ]  - [  -0.0000020000000000, -0.0000018300000000,  0.0000385300000000 ]  - [   0.0000173500000000,  0.0000045800000000, -0.0000637400000000 ]  - [   0.0000002100000000,  0.0000101900000000,  0.0000316300000000 ]  - [   0.0006821200000000,  0.0000462500000000,  0.0001938300000000 ]  - [   0.0005834100000000,  0.0001093600000000,  0.0001869100000000 ]  - [   0.0004154000000000,  0.0000863600000000, -0.0001077000000000 ]  - 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