# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1541dd03-8709-4795-889b-54d9f2f6649d/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 La4Ti3O12 / R-3 (148) / materials id 3249](https://mdr.nims.go.jp/datasets/133721b0-3229-437e-acc6-b02609d0c1d0)

## 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: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.767724456666669,     1.597946493333332,     8.646478446666658 ] # a  - [    -2.767724483333331,     1.597946443333331,     8.646478446666658 ] # b  - [     0.000000026666669,    -3.195892936666668,     8.646478446666658 ] # c  points:  - symbol: O  # 1    coordinates: [  0.558274830000000,  0.695575610000000,  0.114070250000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.114070250000000,  0.558274830000000,  0.695575610000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.695575610000000,  0.114070250000000,  0.558274830000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.441725170000000,  0.304424400000001,  0.885929760000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.885929760000000,  0.441725180000001,  0.304424390000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.304424390000000,  0.885929770000001,  0.441725170000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.731292730000000,  0.852413300000001,  0.291960340000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.147586720000000,  0.708039650000000,  0.268707280000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.708039670000000,  0.268707260000000,  0.147586720000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.268707280000000,  0.147586700000000,  0.708039670000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.852413290000000,  0.291960350000001,  0.731292730000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.291960340000000,  0.731292740000001,  0.852413290000000 ]    mass: 15.999400  - symbol: Ti # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000  - symbol: Ti # 14    coordinates: [  0.424731800000000,  0.424731810000000,  0.424731800000000 ]    mass: 47.867000  - symbol: Ti # 15    coordinates: [  0.575268190000000,  0.575268200000001,  0.575268190000000 ]    mass: 47.867000  - symbol: La # 16    coordinates: [  0.134052760000000,  0.134052760000000,  0.134052760000000 ]    mass: 138.905470  - symbol: La # 17    coordinates: [  0.865947240000000,  0.865947230000000,  0.865947240000000 ]    mass: 138.905470  - symbol: La # 18    coordinates: [  0.287402630000000,  0.287402630000001,  0.287402630000000 ]    mass: 138.905470  - symbol: La # 19    coordinates: [  0.712597380000000,  0.712597370000000,  0.712597380000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.180653819703551,     0.104300533452299,     0.038551340339238 ] # a*  - [    -0.180653821587780,     0.104300530437533,     0.038551340339238 ] # b*  - [     0.000000001884229,    -0.208601063889832,     0.038551340339238 ] # c*unit_cell:  lattice:  - [     5.535448940000000,     0.000000050000000,     0.000000000000000 ] # a  - [    -2.767724510000000,     4.793839380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.939435339999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.435634600000000,  0.008569980000000,  0.122640230000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.991430020000000,  0.427064620000000,  0.122640230000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.572935380000000,  0.564365400000000,  0.122640230000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.231032060000000,  0.324763350000000,  0.210693110000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.675236650000000,  0.906268720000000,  0.210693110000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.093731280000000,  0.768967940000000,  0.210693110000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.439403940000000,  0.999928450000000,  0.291888790000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.106142170000000,  0.772737270000000,  0.041444550000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.666595120000000,  0.893857830000000,  0.041444550000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.227262730000000,  0.333404880000000,  0.041444550000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.560524500000000,  0.560596060000000,  0.291888790000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.000071550000000,  0.439475500000000,  0.291888790000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.102301270000000,  0.341903320000000,  0.455973560000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.658096680000000,  0.760397950000000,  0.455973560000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.239602050000000,  0.897698730000000,  0.455973560000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.897698730000000,  0.658096680000000,  0.544026440000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.341903320000000,  0.239602050000000,  0.544026440000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.760397950000000,  0.102301270000000,  0.544026440000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.106070610000000,  0.333261780000000,  0.625222120000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.772808830000000,  0.106070610000000,  0.374777880000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.333261780000000,  0.227191170000000,  0.374777880000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.893929390000000,  0.666738220000000,  0.374777880000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.227191170000000,  0.893929390000000,  0.625222120000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.666738220000000,  0.772808830000000,  0.625222120000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.768967940000000,  0.675236650000000,  0.789306890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.324763350000000,  0.093731280000000,  0.789306890000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.906268720000000,  0.231032060000000,  0.789306890000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.564365400000000,  0.991430020000000,  0.877359770000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.008569980000000,  0.572935380000000,  0.877359770000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.427064620000000,  0.435634600000000,  0.877359770000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.772737270000000,  0.666595120000000,  0.958555450000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.439475500000000,  0.439403940000000,  0.708111210000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.999928450000000,  0.560524500000000,  0.708111210000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.560596060000000,  0.000071550000000,  0.708111210000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.893857830000000,  0.227262730000000,  0.958555450000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.333404880000000,  0.106142170000000,  0.958555450000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Ti # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 37  - symbol: Ti # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.091398470000000 ]    mass: 47.867000    reduced_to: 38  - symbol: Ti # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.241934860000000 ]    mass: 47.867000    reduced_to: 39  - symbol: Ti # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 47.867000    reduced_to: 37  - symbol: Ti # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.424731810000000 ]    mass: 47.867000    reduced_to: 38  - symbol: Ti # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.575268190000000 ]    mass: 47.867000    reduced_to: 39  - symbol: Ti # 43    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 47.867000    reduced_to: 37  - symbol: Ti # 44    coordinates: [  0.666666670000000,  0.333333330000000,  0.758065140000000 ]    mass: 47.867000    reduced_to: 38  - symbol: Ti # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.908601530000000 ]    mass: 47.867000    reduced_to: 39  - symbol: La # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.134052760000000 ]    mass: 138.905470    reduced_to: 46  - symbol: La # 47    coordinates: [  0.666666670000000,  0.333333330000000,  0.199280570000000 ]    mass: 138.905470    reduced_to: 47  - symbol: La # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.287402630000000 ]    mass: 138.905470    reduced_to: 48  - symbol: La # 49    coordinates: [  0.666666670000000,  0.333333330000000,  0.045930710000000 ]    mass: 138.905470    reduced_to: 49  - symbol: La # 50    coordinates: [  0.666666670000000,  0.333333330000000,  0.467386100000000 ]    mass: 138.905470    reduced_to: 46  - symbol: La # 51    coordinates: [  0.333333330000000,  0.666666670000000,  0.532613900000000 ]    mass: 138.905470    reduced_to: 47  - symbol: La # 52    coordinates: [  0.666666670000000,  0.333333330000000,  0.620735960000000 ]    mass: 138.905470    reduced_to: 48  - symbol: La # 53    coordinates: [  0.333333330000000,  0.666666670000000,  0.379264040000000 ]    mass: 138.905470    reduced_to: 49  - symbol: La # 54    coordinates: [  0.333333330000000,  0.666666670000000,  0.800719430000000 ]    mass: 138.905470    reduced_to: 46  - symbol: La # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.865947240000000 ]    mass: 138.905470    reduced_to: 47  - symbol: La # 56    coordinates: [  0.333333330000000,  0.666666670000000,  0.954069290000000 ]    mass: 138.905470    reduced_to: 48  - symbol: La # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.712597370000000 ]    mass: 138.905470    reduced_to: 49supercell:  lattice:  - [     5.535448940000000,     0.000000050000000,     0.000000000000000 ] # a  - [    -2.767724510000000,     4.793839380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.939435339999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.435634600000000,  0.008569980000000,  0.122640230000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.991430020000000,  0.427064620000000,  0.122640230000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.572935380000000,  0.564365400000000,  0.122640230000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.231032060000000,  0.324763350000000,  0.210693110000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.675236650000000,  0.906268720000000,  0.210693110000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.093731280000000,  0.768967940000000,  0.210693110000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.439403940000000,  0.999928450000000,  0.291888790000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.106142170000000,  0.772737270000000,  0.041444550000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.666595120000000,  0.893857830000000,  0.041444550000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.227262730000000,  0.333404880000000,  0.041444550000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.560524500000000,  0.560596060000000,  0.291888790000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.000071550000000,  0.439475500000000,  0.291888790000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.102301270000000,  0.341903320000000,  0.455973560000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.658096680000000,  0.760397950000000,  0.455973560000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.239602050000000,  0.897698730000000,  0.455973560000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.897698730000000,  0.658096680000000,  0.544026440000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.341903320000000,  0.239602050000000,  0.544026440000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.760397950000000,  0.102301270000000,  0.544026440000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.106070610000000,  0.333261780000000,  0.625222120000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.772808830000000,  0.106070610000000,  0.374777880000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.333261780000000,  0.227191170000000,  0.374777880000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.893929390000000,  0.666738220000000,  0.374777880000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.227191170000000,  0.893929390000000,  0.625222120000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.666738220000000,  0.772808830000000,  0.625222120000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.768967940000000,  0.675236650000000,  0.789306890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.324763350000000,  0.093731280000000,  0.789306890000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.906268720000000,  0.231032060000000,  0.789306890000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.564365400000000,  0.991430020000000,  0.877359770000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.008569980000000,  0.572935380000000,  0.877359770000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.427064620000000,  0.435634600000000,  0.877359770000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.772737270000000,  0.666595120000000,  0.958555450000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.439475500000000,  0.439403940000000,  0.708111210000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.999928450000000,  0.560524500000000,  0.708111210000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.560596060000000,  0.000071550000000,  0.708111210000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.893857830000000,  0.227262730000000,  0.958555450000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.333404880000000,  0.106142170000000,  0.958555450000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Ti # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 37  - symbol: Ti # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.091398470000000 ]    mass: 47.867000    reduced_to: 38  - symbol: Ti # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.241934860000000 ]    mass: 47.867000    reduced_to: 39  - symbol: Ti # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 47.867000    reduced_to: 37  - symbol: Ti # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.424731810000000 ]    mass: 47.867000    reduced_to: 38  - symbol: Ti # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.575268190000000 ]    mass: 47.867000    reduced_to: 39  - symbol: Ti # 43    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 47.867000    reduced_to: 37  - symbol: Ti # 44    coordinates: [  0.666666670000000,  0.333333330000000,  0.758065140000000 ]    mass: 47.867000    reduced_to: 38  - symbol: Ti # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.908601530000000 ]    mass: 47.867000    reduced_to: 39  - symbol: La # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.134052760000000 ]    mass: 138.905470    reduced_to: 46  - symbol: La # 47    coordinates: [  0.666666670000000,  0.333333330000000,  0.199280570000000 ]    mass: 138.905470    reduced_to: 47  - symbol: La # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.287402630000000 ]    mass: 138.905470    reduced_to: 48  - symbol: La # 49    coordinates: [  0.666666670000000,  0.333333330000000,  0.045930710000000 ]    mass: 138.905470    reduced_to: 49  - symbol: La # 50    coordinates: [  0.666666670000000,  0.333333330000000,  0.467386100000000 ]    mass: 138.905470    reduced_to: 46  - 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