# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/af249549-5838-4786-976b-afcd1b0b2748/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 Nd3Ga5O12 / Ia-3d (230) / materials id 15239](https://mdr.nims.go.jp/datasets/2650b831-50f6-4115-9417-15628e5c42f6)

## 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: "Ia-3d"  number: 230  Hall_symbol: "-I 4bd 2c 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -6.249882165000000,     6.249882165000000,     6.249882165000000 ] # a  - [     6.249882165000000,    -6.249882165000000,     6.249882165000000 ] # b  - [     6.249882165000000,     6.249882165000000,    -6.249882165000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.582873550000000,  0.178329240000000,  0.201742750000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.381130800000000,  0.298257250000000,  0.476586490000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.298257250000000,  0.476586490000000,  0.381130800000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.476586490000000,  0.381130800000000,  0.298257250000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.321670760000000,  0.917126450000000,  0.298257250000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.118869200000000,  0.595455690000000,  0.917126450000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.381130800000000,  0.582873550000000,  0.904544310000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.904544310000000,  0.023413510000000,  0.321670760000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.178329240000000,  0.476586490000000,  0.595455690000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.476586490000000,  0.595455690000000,  0.178329240000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.904544310000000,  0.381130800000000,  0.582873550000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.595455690000000,  0.178329240000000,  0.476586490000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.917126450000000,  0.298257250000000,  0.321670760000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.298257250000000,  0.321670760000000,  0.917126450000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.582873550000000,  0.904544310000000,  0.381130800000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.201742750000000,  0.118869200000000,  0.023413510000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.023413510000000,  0.201742750000000,  0.118869200000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.917126450000000,  0.118869200000000,  0.595455690000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.023413510000000,  0.321670760000000,  0.904544310000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.821670760000000,  0.523413510000000,  0.404544310000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.178329240000000,  0.201742750000000,  0.582873550000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.595455690000000,  0.917126450000000,  0.118869200000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.201742750000000,  0.582873550000000,  0.178329240000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.118869200000000,  0.023413510000000,  0.201742750000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.417126450000000,  0.821670760000000,  0.798257250000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.618869200000000,  0.701742750000000,  0.523413510000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.701742750000000,  0.523413510000000,  0.618869200000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.523413510000000,  0.618869200000000,  0.701742750000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.678329240000000,  0.082873550000000,  0.701742750000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.881130800000000,  0.404544310000000,  0.082873550000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.618869200000000,  0.417126450000000,  0.095455690000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.095455690000000,  0.976586490000000,  0.678329240000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.881130800000000,  0.976586490000000,  0.798257250000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.798257250000000,  0.417126450000000,  0.821670760000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.404544310000000,  0.082873550000000,  0.881130800000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.678329240000000,  0.095455690000000,  0.976586490000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.821670760000000,  0.798257250000000,  0.417126450000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.976586490000000,  0.678329240000000,  0.095455690000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.082873550000000,  0.881130800000000,  0.404544310000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.976586490000000,  0.798257250000000,  0.881130800000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.798257250000000,  0.881130800000000,  0.976586490000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.417126450000000,  0.095455690000000,  0.618869200000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.701742750000000,  0.678329240000000,  0.082873550000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.082873550000000,  0.701742750000000,  0.678329240000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.404544310000000,  0.821670760000000,  0.523413510000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.095455690000000,  0.618869200000000,  0.417126450000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.523413510000000,  0.404544310000000,  0.821670760000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.321670760000000,  0.904544310000000,  0.023413510000000 ]    mass: 15.999400  - symbol: Ga # 49    coordinates: [  0.125000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 69.723000  - symbol: Ga # 50    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 69.723000  - symbol: Ga # 51    coordinates: [  0.750000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 69.723000  - symbol: Ga # 52    coordinates: [  0.125000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 69.723000  - symbol: Ga # 53    coordinates: [  0.250000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 69.723000  - symbol: Ga # 54    coordinates: [  0.375000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 69.723000  - symbol: Ga # 55    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 69.723000  - symbol: Ga # 56    coordinates: [  0.875000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 69.723000  - symbol: Ga # 57    coordinates: [  0.625000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 69.723000  - symbol: Ga # 58    coordinates: [  0.750000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 69.723000  - symbol: Ga # 59    coordinates: [  0.250000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 69.723000  - symbol: Ga # 60    coordinates: [  0.625000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 69.723000  - symbol: Ga # 61    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 63    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 64    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 65    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 66    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 67    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 68    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Nd # 69    coordinates: [  0.875000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 144.242000  - symbol: Nd # 70    coordinates: [  0.875000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 144.242000  - symbol: Nd # 71    coordinates: [  0.625000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 144.242000  - symbol: Nd # 72    coordinates: [  0.250000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 144.242000  - symbol: Nd # 73    coordinates: [  0.750000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 144.242000  - symbol: Nd # 74    coordinates: [  0.625000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 144.242000  - symbol: Nd # 75    coordinates: [  0.125000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 144.242000  - symbol: Nd # 76    coordinates: [  0.125000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 144.242000  - symbol: Nd # 77    coordinates: [  0.375000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 144.242000  - symbol: Nd # 78    coordinates: [  0.750000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 144.242000  - symbol: Nd # 79    coordinates: [  0.250000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 144.242000  - symbol: Nd # 80    coordinates: [  0.375000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.080001508316437,     0.080001508316437 ] # a*  - [     0.080001508316437,     0.000000000000000,     0.080001508316437 ] # b*  - [     0.080001508316437,     0.080001508316437,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    12.499764330000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.499764330000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.499764330000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.398599220000000,  0.803143530000000,  0.779730020000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.196856470000000,  0.279730020000000,  0.101400780000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.279730020000000,  0.101400780000000,  0.196856470000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.101400780000000,  0.196856470000000,  0.279730020000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.446856470000000,  0.851400780000000,  0.470269980000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.196856470000000,  0.720269980000000,  0.398599220000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.053143530000000,  0.851400780000000,  0.529730020000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.220269980000000,  0.101400780000000,  0.803143530000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.946856470000000,  0.648599220000000,  0.529730020000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.148599220000000,  0.029730020000000,  0.446856470000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.029730020000000,  0.553143530000000,  0.351400780000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.529730020000000,  0.946856470000000,  0.648599220000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.351400780000000,  0.970269980000000,  0.946856470000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.970269980000000,  0.946856470000000,  0.351400780000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.851400780000000,  0.529730020000000,  0.053143530000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.970269980000000,  0.053143530000000,  0.148599220000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.148599220000000,  0.970269980000000,  0.053143530000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.898599220000000,  0.696856470000000,  0.220269980000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.101400780000000,  0.803143530000000,  0.220269980000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.553143530000000,  0.851400780000000,  0.970269980000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.803143530000000,  0.779730020000000,  0.398599220000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.720269980000000,  0.398599220000000,  0.196856470000000 ]    mass: 15.999400    reduced_to: 22  - 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symbol: O  # 39    coordinates: [  0.601400780000000,  0.803143530000000,  0.279730020000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.351400780000000,  0.529730020000000,  0.446856470000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.529730020000000,  0.446856470000000,  0.351400780000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.648599220000000,  0.970269980000000,  0.446856470000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.529730020000000,  0.553143530000000,  0.148599220000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.148599220000000,  0.529730020000000,  0.553143530000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.970269980000000,  0.553143530000000,  0.851400780000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.470269980000000,  0.946856470000000,  0.148599220000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.351400780000000,  0.470269980000000,  0.053143530000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.303143530000000,  0.720269980000000,  0.601400780000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.898599220000000,  0.303143530000000,  0.279730020000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.696856470000000,  0.779730020000000,  0.601400780000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.779730020000000,  0.601400780000000,  0.696856470000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.601400780000000,  0.696856470000000,  0.779730020000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.946856470000000,  0.351400780000000,  0.970269980000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.696856470000000,  0.220269980000000,  0.898599220000000 ]    mass: 15.999400    reduced_to: 6  - 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