# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c25c7baa-38a3-44aa-aaea-a4ade760fcc6/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 Li2TeO3 / C2/c (15) / materials id 27231](https://mdr.nims.go.jp/datasets/60f88186-42fd-42ed-a7f4-39ed9f0b0143)

## 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:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.483560100000000,    -4.782853965000000,    -0.003803885000000 ] # a  - [     2.483560100000000,     4.782853965000000,    -0.003803885000000 ] # b  - [    -1.183397730000000,     0.000000000000000,    13.132894329999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.038328780000000,  0.542555640000000,  0.178482580000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.457444360000000,  0.961671220000000,  0.321517420000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.961671220000000,  0.457444360000000,  0.821517420000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.542555640000000,  0.038328780000000,  0.678482580000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.276306770000000,  0.144049170000000,  0.817672690000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.855950830000000,  0.723693230000000,  0.682327310000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.723693230000000,  0.855950830000000,  0.182327310000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.144049170000000,  0.276306770000000,  0.317672690000000 ]    mass: 6.941000  - symbol: O  # 9    coordinates: [  0.726258930000000,  0.548685550000000,  0.101234820000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.239909380000000,  0.123748220000000,  0.667432350000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.760090620000000,  0.876251780000000,  0.332567650000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.123748220000000,  0.239909380000000,  0.167432350000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.947020450000000,  0.426482230000000,  0.670452930000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.573517770000000,  0.052979550000000,  0.829547070000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.052979550000000,  0.573517770000000,  0.329547070000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.426482230000000,  0.947020450000000,  0.170452930000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.273741070000000,  0.451314450000000,  0.898765180000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.548685550000000,  0.726258930000000,  0.601234820000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.876251780000000,  0.760090620000000,  0.832567650000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.451314450000000,  0.273741070000000,  0.398765180000000 ]    mass: 15.999400  - symbol: Te # 21    coordinates: [  0.348539920000000,  0.165149040000000,  0.082350580000000 ]    mass: 127.600000  - symbol: Te # 22    coordinates: [  0.834850960000000,  0.651460080000000,  0.417649420000000 ]    mass: 127.600000  - symbol: Te # 23    coordinates: [  0.651460080000000,  0.834850960000000,  0.917649420000000 ]    mass: 127.600000  - symbol: Te # 24    coordinates: [  0.165149040000000,  0.348539920000000,  0.582350580000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [     0.201351687241397,    -0.104540093354073,     0.018143687417695 ] # a*  - [     0.201351687241397,     0.104540093354073,     0.018143687417695 ] # b*  - [     0.000116641258747,     0.000000000000000,     0.076155187719448 ] # c*unit_cell:  lattice:  - [     4.967120200000000,     0.000000000000000,    -0.007607770000000 ] # a  - [     0.000000000000000,     9.565707930000000,     0.000000000000000 ] # b  - [    -1.183397730000000,     0.000000000000000,    13.132894329999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.290442210000000,  0.252113430000000,  0.178482580000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.709557790000000,  0.252113430000000,  0.321517420000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.209557790000000,  0.247886570000000,  0.821517420000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.790442210000000,  0.247886570000000,  0.678482580000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.710177970000000,  0.433871200000000,  0.817672690000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.289822030000000,  0.433871200000000,  0.682327310000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.789822030000000,  0.066128800000000,  0.182327310000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.210177970000000,  0.066128800000000,  0.317672690000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.790442210000000,  0.752113430000000,  0.178482580000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.209557790000000,  0.752113430000000,  0.321517420000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 11    coordinates: [  0.709557790000000,  0.747886570000000,  0.821517420000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 12    coordinates: [  0.290442210000000,  0.747886570000000,  0.678482580000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 13    coordinates: [  0.210177970000000,  0.933871200000000,  0.817672690000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 14    coordinates: [  0.789822030000000,  0.933871200000000,  0.682327310000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 15    coordinates: [  0.289822030000000,  0.566128800000000,  0.182327310000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 16    coordinates: [  0.710177970000000,  0.566128800000000,  0.317672690000000 ]    mass: 6.941000    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.137472240000000,  0.411213310000000,  0.101234820000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.681828800000000,  0.441919420000000,  0.667432350000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.818171200000000,  0.058080580000000,  0.332567650000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.181828800000000,  0.058080580000000,  0.167432350000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.186751340000000,  0.239730890000000,  0.670452930000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.813248660000000,  0.239730890000000,  0.829547070000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.313248660000000,  0.260269110000000,  0.329547070000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.686751340000000,  0.260269110000000,  0.170452930000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.362527760000000,  0.088786690000000,  0.898765180000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.637472240000000,  0.088786690000000,  0.601234820000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.318171200000000,  0.441919420000000,  0.832567650000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.862527760000000,  0.411213310000000,  0.398765180000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.637472240000000,  0.911213310000000,  0.101234820000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.181828800000000,  0.941919420000000,  0.667432350000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.318171200000000,  0.558080580000000,  0.332567650000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.681828800000000,  0.558080580000000,  0.167432350000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.686751340000000,  0.739730890000000,  0.670452930000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.313248660000000,  0.739730890000000,  0.829547070000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.813248660000000,  0.760269110000000,  0.329547070000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.186751340000000,  0.760269110000000,  0.170452930000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.862527760000000,  0.588786690000000,  0.898765180000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.137472240000000,  0.588786690000000,  0.601234820000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.818171200000000,  0.941919420000000,  0.832567650000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.362527760000000,  0.911213310000000,  0.398765180000000 ]    mass: 15.999400    reduced_to: 28  - symbol: Te # 41    coordinates: [  0.756844480000000,  0.408304560000000,  0.082350580000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 42    coordinates: [  0.243155520000000,  0.408304560000000,  0.417649420000000 ]    mass: 127.600000    reduced_to: 42  - symbol: Te # 43    coordinates: [  0.743155520000000,  0.091695440000000,  0.917649420000000 ]    mass: 127.600000    reduced_to: 43  - symbol: Te # 44    coordinates: [  0.256844480000000,  0.091695440000000,  0.582350580000000 ]    mass: 127.600000    reduced_to: 44  - symbol: Te # 45    coordinates: [  0.256844480000000,  0.908304560000000,  0.082350580000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 46    coordinates: [  0.743155520000000,  0.908304560000000,  0.417649420000000 ]    mass: 127.600000    reduced_to: 42  - symbol: Te # 47    coordinates: [  0.243155520000000,  0.591695440000000,  0.917649420000000 ]    mass: 127.600000    reduced_to: 43  - symbol: Te # 48    coordinates: [  0.756844480000000,  0.591695440000000,  0.582350580000000 ]    mass: 127.600000    reduced_to: 44supercell:  lattice:  - [     9.934240400000000,     0.000000000000000,    -0.015215540000000 ] # a  - [     0.000000000000000,     9.565707930000000,     0.000000000000000 ] # b  - [    -1.183397730000000,     0.000000000000000,    13.132894329999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.145221105000000,  0.252113430000000,  0.178482580000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.645221105000000,  0.252113430000000,  0.178482580000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.354778895000000,  0.252113430000000,  0.321517420000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.854778895000000,  0.252113430000000,  0.321517420000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.104778895000000,  0.247886570000000,  0.821517420000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.604778895000000,  0.247886570000000,  0.821517420000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.395221105000000,  0.247886570000000,  0.678482580000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.895221105000000,  0.247886570000000,  0.678482580000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.355088985000000,  0.433871200000000,  0.817672690000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.855088985000000,  0.433871200000000,  0.817672690000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.144911015000000,  0.433871200000000,  0.682327310000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.644911015000000,  0.433871200000000,  0.682327310000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 13    coordinates: [  0.394911015000000,  0.066128800000000,  0.182327310000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.894911015000000,  0.066128800000000,  0.182327310000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 15    coordinates: [  0.105088985000000,  0.066128800000000,  0.317672690000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 16    coordinates: [  0.605088985000000,  0.066128800000000,  0.317672690000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 17    coordinates: [  0.395221105000000,  0.752113430000000,  0.178482580000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.895221105000000,  0.752113430000000,  0.178482580000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.104778895000000,  0.752113430000000,  0.321517420000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 20    coordinates: [  0.604778895000000,  0.752113430000000,  0.321517420000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 21    coordinates: [  0.354778895000000,  0.747886570000000,  0.821517420000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 22    coordinates: [  0.854778895000000,  0.747886570000000,  0.821517420000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 23    coordinates: [  0.145221105000000,  0.747886570000000,  0.678482580000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 24    coordinates: [  0.645221105000000,  0.747886570000000,  0.678482580000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 25    coordinates: [  0.105088985000000,  0.933871200000000,  0.817672690000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 26    coordinates: [  0.605088985000000,  0.933871200000000,  0.817672690000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 27    coordinates: [  0.394911015000000,  0.933871200000000,  0.682327310000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 28    coordinates: [  0.894911015000000,  0.933871200000000,  0.682327310000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 29    coordinates: [  0.144911015000000,  0.566128800000000,  0.182327310000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 30    coordinates: [  0.644911015000000,  0.566128800000000,  0.182327310000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 31    coordinates: [  0.355088985000000,  0.566128800000000,  0.317672690000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 32    coordinates: [  0.855088985000000,  0.566128800000000,  0.317672690000000 ]    mass: 6.941000    reduced_to: 15  - symbol: O  # 33    coordinates: [  0.068736120000000,  0.411213310000000,  0.101234820000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.568736120000000,  0.411213310000000,  0.101234820000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.340914400000000,  0.441919420000000,  0.667432350000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.840914400000000,  0.441919420000000,  0.667432350000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.409085600000000,  0.058080580000000,  0.332567650000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.909085600000000,  0.058080580000000,  0.332567650000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.090914400000000,  0.058080580000000,  0.167432350000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.590914400000000,  0.058080580000000,  0.167432350000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.093375670000000,  0.239730890000000,  0.670452930000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.593375670000000,  0.239730890000000,  0.670452930000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.406624330000000,  0.239730890000000,  0.829547070000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.906624330000000,  0.239730890000000,  0.829547070000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.156624330000000,  0.260269110000000,  0.329547070000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.656624330000000,  0.260269110000000,  0.329547070000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.343375670000000,  0.260269110000000,  0.170452930000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.843375670000000,  0.260269110000000,  0.170452930000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.181263880000000,  0.088786690000000,  0.898765180000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.681263880000000,  0.088786690000000,  0.898765180000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.318736120000000,  0.088786690000000,  0.601234820000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.818736120000000,  0.088786690000000,  0.601234820000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.159085600000000,  0.441919420000000,  0.832567650000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.659085600000000,  0.441919420000000,  0.832567650000000 ]    mass: 15.999400    reduced_to: 53  - 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