# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/230f4174-6e27-4c90-95c5-84a5c36f25a2/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 La6UO12 / R-3 (148) / materials id 19992](https://mdr.nims.go.jp/datasets/9ca98b3b-d8e3-41f0-9add-038ab644bde5)

## 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,   2 ]primitive_cell:  lattice:  - [     5.192513523333338,     2.997899086666663,     3.301250503333330 ] # a  - [    -5.192513526666661,     2.997899076666664,     3.301250503333330 ] # b  - [     0.000000003333339,    -5.995798163333336,     3.301250503333330 ] # c  points:  - symbol: O  # 1    coordinates: [  0.592926910000000,  0.438787240000001,  0.177105520000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.438787230000000,  0.177105530000001,  0.592926910000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.177105520000000,  0.592926920000001,  0.438787230000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.407073090000000,  0.561212760000002,  0.822894480000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.561212770000000,  0.822894470000002,  0.407073090000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.822894480000000,  0.407073080000002,  0.561212770000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.702896390000000,  0.043629560000002,  0.934324430000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.065675570000000,  0.297103610000001,  0.956370440000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.956370440000000,  0.065675570000001,  0.297103610000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.297103610000000,  0.956370440000001,  0.065675570000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.934324430000000,  0.702896390000002,  0.043629560000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.043629560000000,  0.934324430000002,  0.702896390000000 ]    mass: 15.999400  - symbol: La # 13    coordinates: [  0.856081100000000,  0.690338410000002,  0.392773350000000 ]    mass: 138.905470  - symbol: La # 14    coordinates: [  0.690338410000000,  0.392773350000002,  0.856081100000000 ]    mass: 138.905470  - symbol: La # 15    coordinates: [  0.392773350000000,  0.856081100000002,  0.690338410000000 ]    mass: 138.905470  - symbol: La # 16    coordinates: [  0.143918900000000,  0.309661590000001,  0.607226650000000 ]    mass: 138.905470  - symbol: La # 17    coordinates: [  0.309661590000000,  0.607226650000001,  0.143918900000000 ]    mass: 138.905470  - symbol: La # 18    coordinates: [  0.607226650000000,  0.143918900000001,  0.309661590000000 ]    mass: 138.905470  - symbol: U  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910  reciprocal_lattice: # without 2pi  - [     0.096292479030573,     0.055594488769281,     0.100971838700747 ] # a*  - [    -0.096292479137639,     0.055594488662214,     0.100971838700747 ] # b*  - [     0.000000000107067,    -0.111188977431495,     0.100971838700747 ] # c*unit_cell:  lattice:  - [    10.385027050000000,     0.000000010000000,     0.000000000000000 ] # a  - [    -5.192513530000000,     8.993697239999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.903751509999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.189987020000000,  0.225834370000000,  0.402939890000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.035847340000000,  0.810012980000000,  0.402939890000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.774165630000000,  0.964152660000000,  0.402939890000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.810012980000000,  0.774165630000000,  0.597060110000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.964152660000000,  0.189987020000000,  0.597060110000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.225834370000000,  0.035847340000000,  0.597060110000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.142612930000000,  0.625959030000000,  0.560283460000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.625959030000000,  0.483346100000000,  0.439716540000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.516653900000000,  0.142612930000000,  0.439716540000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.857387070000000,  0.374040970000000,  0.439716540000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.374040970000000,  0.516653900000000,  0.560283460000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.483346100000000,  0.857387070000000,  0.560283460000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.856653690000000,  0.559167700000000,  0.736273220000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.702514000000000,  0.143346310000000,  0.736273220000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.440832300000000,  0.297486000000000,  0.736273220000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.476679640000000,  0.107498960000000,  0.930393440000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.630819330000000,  0.523320360000000,  0.930393440000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.892501040000000,  0.369180670000000,  0.930393440000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.809279600000000,  0.959292360000000,  0.893616790000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.292625700000000,  0.816679430000000,  0.773049880000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.183320570000000,  0.475946270000000,  0.773049880000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.524053730000000,  0.707374300000000,  0.773049880000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.040707640000000,  0.849987240000000,  0.893616790000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.150012760000000,  0.190720400000000,  0.893616790000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.523320360000000,  0.892501040000000,  0.069606560000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.369180670000000,  0.476679640000000,  0.069606560000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.107498960000000,  0.630819330000000,  0.069606560000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.143346310000000,  0.440832300000000,  0.263726780000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.297486000000000,  0.856653690000000,  0.263726780000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.559167700000000,  0.702514000000000,  0.263726780000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.475946270000000,  0.292625700000000,  0.226950120000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.959292360000000,  0.150012760000000,  0.106383210000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.849987240000000,  0.809279600000000,  0.106383210000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.190720400000000,  0.040707640000000,  0.106383210000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.707374300000000,  0.183320570000000,  0.226950120000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.816679430000000,  0.524053730000000,  0.226950120000000 ]    mass: 15.999400    reduced_to: 12  - symbol: La # 37    coordinates: [  0.209683480000000,  0.253624270000000,  0.646397620000000 ]    mass: 138.905470    reduced_to: 37  - symbol: La # 38    coordinates: [  0.043940790000000,  0.790316520000000,  0.646397620000000 ]    mass: 138.905470    reduced_to: 38  - symbol: La # 39    coordinates: [  0.746375730000000,  0.956059210000000,  0.646397620000000 ]    mass: 138.905470    reduced_to: 39  - symbol: La # 40    coordinates: [  0.790316520000000,  0.746375730000000,  0.353602380000000 ]    mass: 138.905470    reduced_to: 40  - symbol: La # 41    coordinates: [  0.956059210000000,  0.209683480000000,  0.353602380000000 ]    mass: 138.905470    reduced_to: 41  - symbol: La # 42    coordinates: [  0.253624270000000,  0.043940790000000,  0.353602380000000 ]    mass: 138.905470    reduced_to: 42  - symbol: La # 43    coordinates: [  0.876350150000000,  0.586957610000000,  0.979730960000000 ]    mass: 138.905470    reduced_to: 37  - symbol: La # 44    coordinates: [  0.710607460000000,  0.123649850000000,  0.979730960000000 ]    mass: 138.905470    reduced_to: 38  - symbol: La # 45    coordinates: [  0.413042390000000,  0.289392540000000,  0.979730960000000 ]    mass: 138.905470    reduced_to: 39  - symbol: La # 46    coordinates: [  0.456983190000000,  0.079709060000000,  0.686935710000000 ]    mass: 138.905470    reduced_to: 40  - symbol: La # 47    coordinates: [  0.622725880000000,  0.543016810000000,  0.686935710000000 ]    mass: 138.905470    reduced_to: 41  - symbol: La # 48    coordinates: [  0.920290940000000,  0.377274120000000,  0.686935710000000 ]    mass: 138.905470    reduced_to: 42  - symbol: La # 49    coordinates: [  0.543016810000000,  0.920290940000000,  0.313064290000000 ]    mass: 138.905470    reduced_to: 37  - symbol: La # 50    coordinates: [  0.377274120000000,  0.456983190000000,  0.313064290000000 ]    mass: 138.905470    reduced_to: 38  - symbol: La # 51    coordinates: [  0.079709060000000,  0.622725880000000,  0.313064290000000 ]    mass: 138.905470    reduced_to: 39  - symbol: La # 52    coordinates: [  0.123649850000000,  0.413042390000000,  0.020269040000000 ]    mass: 138.905470    reduced_to: 40  - symbol: La # 53    coordinates: [  0.289392540000000,  0.876350150000000,  0.020269040000000 ]    mass: 138.905470    reduced_to: 41  - symbol: La # 54    coordinates: [  0.586957610000000,  0.710607460000000,  0.020269040000000 ]    mass: 138.905470    reduced_to: 42  - symbol: U  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 55  - symbol: U  # 56    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 238.028910    reduced_to: 55  - symbol: U  # 57    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 238.028910    reduced_to: 55supercell:  lattice:  - [    10.385027050000000,     0.000000010000000,     0.000000000000000 ] # a  - [    -5.192513530000000,     8.993697239999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.807503019999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.189987020000000,  0.225834370000000,  0.201469945000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.189987020000000,  0.225834370000000,  0.701469945000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.035847340000000,  0.810012980000000,  0.201469945000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.035847340000000,  0.810012980000000,  0.701469945000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.774165630000000,  0.964152660000000,  0.201469945000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.774165630000000,  0.964152660000000,  0.701469945000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.810012980000000,  0.774165630000000,  0.298530055000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.810012980000000,  0.774165630000000,  0.798530055000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.964152660000000,  0.189987020000000,  0.298530055000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.964152660000000,  0.189987020000000,  0.798530055000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.225834370000000,  0.035847340000000,  0.298530055000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.225834370000000,  0.035847340000000,  0.798530055000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.142612930000000,  0.625959030000000,  0.280141730000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.142612930000000,  0.625959030000000,  0.780141730000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.625959030000000,  0.483346100000000,  0.219858270000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.625959030000000,  0.483346100000000,  0.719858270000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.516653900000000,  0.142612930000000,  0.219858270000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.516653900000000,  0.142612930000000,  0.719858270000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.857387070000000,  0.374040970000000,  0.219858270000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.857387070000000,  0.374040970000000,  0.719858270000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.374040970000000,  0.516653900000000,  0.280141730000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.374040970000000,  0.516653900000000,  0.780141730000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.483346100000000,  0.857387070000000,  0.280141730000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.483346100000000,  0.857387070000000,  0.780141730000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.856653690000000,  0.559167700000000,  0.368136610000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.856653690000000,  0.559167700000000,  0.868136610000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.702514000000000,  0.143346310000000,  0.368136610000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.702514000000000,  0.143346310000000,  0.868136610000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 29    coordinates: [  0.440832300000000,  0.297486000000000,  0.368136610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.440832300000000,  0.297486000000000,  0.868136610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.476679640000000,  0.107498960000000,  0.465196720000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.476679640000000,  0.107498960000000,  0.965196720000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.630819330000000,  0.523320360000000,  0.465196720000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.630819330000000,  0.523320360000000,  0.965196720000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.892501040000000,  0.369180670000000,  0.465196720000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.892501040000000,  0.369180670000000,  0.965196720000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.809279600000000,  0.959292360000000,  0.446808395000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.809279600000000,  0.959292360000000,  0.946808395000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.292625700000000,  0.816679430000000,  0.386524940000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.292625700000000,  0.816679430000000,  0.886524940000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.183320570000000,  0.475946270000000,  0.386524940000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.183320570000000,  0.475946270000000,  0.886524940000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.524053730000000,  0.707374300000000,  0.386524940000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.524053730000000,  0.707374300000000,  0.886524940000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.040707640000000,  0.849987240000000,  0.446808395000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.040707640000000,  0.849987240000000,  0.946808395000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.150012760000000,  0.190720400000000,  0.446808395000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.150012760000000,  0.190720400000000,  0.946808395000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 49    coordinates: [  0.523320360000000,  0.892501040000000,  0.034803280000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.523320360000000,  0.892501040000000,  0.534803280000000 ]    mass: 15.999400    reduced_to: 1  - 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