# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dd709a08-f9fe-4fa2-a9f7-e9ab6f079e16/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 Li3AlGeO5 / Pna2_1 (33) / materials id 6765](https://mdr.nims.go.jp/datasets/aa193fc8-01ad-4b08-9b87-9d2c35d3cd26)

## 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: "Pna2_1"  number: 33  Hall_symbol: "P 2c -2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.392151720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.766352169999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.868801530000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.320821530000000,  0.900640770000000,  0.491610460000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.679178470000000,  0.099359230000000,  0.991610460000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.179178470000000,  0.400640770000000,  0.991610460000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.820821530000000,  0.599359230000000,  0.491610460000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.838803400000000,  0.003452710000000,  0.494120980000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.161196600000000,  0.996547290000000,  0.994120980000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.661196600000000,  0.503452710000000,  0.994120980000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.338803400000000,  0.496547290000000,  0.494120980000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.834775710000000,  0.198938000000000,  0.490383500000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.165224290000000,  0.801062000000000,  0.990383500000000 ]    mass: 6.941000  - symbol: Li # 11    coordinates: [  0.665224290000000,  0.698938000000000,  0.990383500000000 ]    mass: 6.941000  - symbol: Li # 12    coordinates: [  0.334775710000000,  0.301062000000000,  0.490383500000000 ]    mass: 6.941000  - symbol: O  # 13    coordinates: [  0.140486530000000,  0.789179780000000,  0.585465720000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.813294330000000,  0.391328330000000,  0.127529540000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.313294330000000,  0.108671670000000,  0.127529540000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.186705670000000,  0.608671670000000,  0.627529540000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.317470500000000,  0.506966170000000,  0.096769340000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.682529500000000,  0.493033830000000,  0.596769340000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.182529500000000,  0.006966170000000,  0.596769340000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.817470500000000,  0.993033830000000,  0.096769340000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.852150120000000,  0.603206050000000,  0.093230960000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.147849880000000,  0.396793950000000,  0.593230960000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.647849880000000,  0.103206050000000,  0.593230960000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.352150120000000,  0.896793950000000,  0.093230960000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.315662330000000,  0.691026120000000,  0.123469440000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.684337670000000,  0.308973880000000,  0.623469440000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.184337670000000,  0.191026120000000,  0.623469440000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.815662330000000,  0.808973880000000,  0.123469440000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.359513470000000,  0.289179780000000,  0.085465720000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.640486530000000,  0.710820220000000,  0.585465720000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.686705670000000,  0.891328330000000,  0.627529540000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.859513470000000,  0.210820220000000,  0.085465720000000 ]    mass: 15.999400  - symbol: Al # 33    coordinates: [  0.326330690000000,  0.701681450000000,  0.489685290000000 ]    mass: 26.981539  - symbol: Al # 34    coordinates: [  0.673669310000000,  0.298318550000000,  0.989685290000000 ]    mass: 26.981539  - symbol: Al # 35    coordinates: [  0.173669310000000,  0.201681450000000,  0.989685290000000 ]    mass: 26.981539  - symbol: Al # 36    coordinates: [  0.826330690000000,  0.798318550000000,  0.489685290000000 ]    mass: 26.981539  - symbol: Ge # 37    coordinates: [  0.160013840000000,  0.596864460000000,  0.994734780000000 ]    mass: 72.640000  - symbol: Ge # 38    coordinates: [  0.839986160000000,  0.403135540000000,  0.494734780000000 ]    mass: 72.640000  - symbol: Ge # 39    coordinates: [  0.339986160000000,  0.096864460000000,  0.494734780000000 ]    mass: 72.640000  - symbol: Ge # 40    coordinates: [  0.660013840000000,  0.903135540000000,  0.994734780000000 ]    mass: 72.640000  reciprocal_lattice: # without 2pi  - [     0.185454722331144,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.063426212304377,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.205389353794423 ] # c*unit_cell:  lattice:  - [     5.392151720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.766352169999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.868801530000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.320821530000000,  0.900640770000000,  0.491610460000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.679178470000000,  0.099359230000000,  0.991610460000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.179178470000000,  0.400640770000000,  0.991610460000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.820821530000000,  0.599359230000000,  0.491610460000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.838803400000000,  0.003452710000000,  0.494120980000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.161196600000000,  0.996547290000000,  0.994120980000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.661196600000000,  0.503452710000000,  0.994120980000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.338803400000000,  0.496547290000000,  0.494120980000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.834775710000000,  0.198938000000000,  0.490383500000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.165224290000000,  0.801062000000000,  0.990383500000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.665224290000000,  0.698938000000000,  0.990383500000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.334775710000000,  0.301062000000000,  0.490383500000000 ]    mass: 6.941000    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.140486530000000,  0.789179780000000,  0.585465720000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.813294330000000,  0.391328330000000,  0.127529540000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.313294330000000,  0.108671670000000,  0.127529540000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.186705670000000,  0.608671670000000,  0.627529540000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.317470500000000,  0.506966170000000,  0.096769340000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.682529500000000,  0.493033830000000,  0.596769340000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.182529500000000,  0.006966170000000,  0.596769340000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.817470500000000,  0.993033830000000,  0.096769340000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.852150120000000,  0.603206050000000,  0.093230960000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.147849880000000,  0.396793950000000,  0.593230960000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.647849880000000,  0.103206050000000,  0.593230960000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.352150120000000,  0.896793950000000,  0.093230960000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.315662330000000,  0.691026120000000,  0.123469440000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.684337670000000,  0.308973880000000,  0.623469440000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.184337670000000,  0.191026120000000,  0.623469440000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.815662330000000,  0.808973880000000,  0.123469440000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.359513470000000,  0.289179780000000,  0.085465720000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.640486530000000,  0.710820220000000,  0.585465720000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.686705670000000,  0.891328330000000,  0.627529540000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.859513470000000,  0.210820220000000,  0.085465720000000 ]    mass: 15.999400    reduced_to: 32  - symbol: Al # 33    coordinates: [  0.326330690000000,  0.701681450000000,  0.489685290000000 ]    mass: 26.981539    reduced_to: 33  - symbol: Al # 34    coordinates: [  0.673669310000000,  0.298318550000000,  0.989685290000000 ]    mass: 26.981539    reduced_to: 34  - symbol: Al # 35    coordinates: [  0.173669310000000,  0.201681450000000,  0.989685290000000 ]    mass: 26.981539    reduced_to: 35  - symbol: Al # 36    coordinates: [  0.826330690000000,  0.798318550000000,  0.489685290000000 ]    mass: 26.981539    reduced_to: 36  - symbol: Ge # 37    coordinates: [  0.160013840000000,  0.596864460000000,  0.994734780000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 38    coordinates: [  0.839986160000000,  0.403135540000000,  0.494734780000000 ]    mass: 72.640000    reduced_to: 38  - symbol: Ge # 39    coordinates: [  0.339986160000000,  0.096864460000000,  0.494734780000000 ]    mass: 72.640000    reduced_to: 39  - symbol: Ge # 40    coordinates: [  0.660013840000000,  0.903135540000000,  0.994734780000000 ]    mass: 72.640000    reduced_to: 40supercell:  lattice:  - [     5.392151720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.766352169999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.737603060000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.320821530000000,  0.900640770000000,  0.245805230000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.320821530000000,  0.900640770000000,  0.745805230000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.679178470000000,  0.099359230000000,  0.495805230000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.679178470000000,  0.099359230000000,  0.995805230000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.179178470000000,  0.400640770000000,  0.495805230000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.179178470000000,  0.400640770000000,  0.995805230000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.820821530000000,  0.599359230000000,  0.245805230000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.820821530000000,  0.599359230000000,  0.745805230000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.838803400000000,  0.003452710000000,  0.247060490000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.838803400000000,  0.003452710000000,  0.747060490000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.161196600000000,  0.996547290000000,  0.497060490000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.161196600000000,  0.996547290000000,  0.997060490000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 13    coordinates: [  0.661196600000000,  0.503452710000000,  0.497060490000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.661196600000000,  0.503452710000000,  0.997060490000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 15    coordinates: [  0.338803400000000,  0.496547290000000,  0.247060490000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 16    coordinates: [  0.338803400000000,  0.496547290000000,  0.747060490000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 17    coordinates: [  0.834775710000000,  0.198938000000000,  0.245191750000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 18    coordinates: [  0.834775710000000,  0.198938000000000,  0.745191750000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 19    coordinates: [  0.165224290000000,  0.801062000000000,  0.495191750000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 20    coordinates: [  0.165224290000000,  0.801062000000000,  0.995191750000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 21    coordinates: [  0.665224290000000,  0.698938000000000,  0.495191750000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 22    coordinates: [  0.665224290000000,  0.698938000000000,  0.995191750000000 ]    mass: 6.941000    reduced_to: 21  - symbol: Li # 23    coordinates: [  0.334775710000000,  0.301062000000000,  0.245191750000000 ]    mass: 6.941000    reduced_to: 23  - symbol: Li # 24    coordinates: [  0.334775710000000,  0.301062000000000,  0.745191750000000 ]    mass: 6.941000    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.140486530000000,  0.789179780000000,  0.292732860000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.140486530000000,  0.789179780000000,  0.792732860000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.813294330000000,  0.391328330000000,  0.063764770000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.813294330000000,  0.391328330000000,  0.563764770000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.313294330000000,  0.108671670000000,  0.063764770000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.313294330000000,  0.108671670000000,  0.563764770000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.186705670000000,  0.608671670000000,  0.313764770000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.186705670000000,  0.608671670000000,  0.813764770000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.317470500000000,  0.506966170000000,  0.048384670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.317470500000000,  0.506966170000000,  0.548384670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.682529500000000,  0.493033830000000,  0.298384670000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.682529500000000,  0.493033830000000,  0.798384670000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.182529500000000,  0.006966170000000,  0.298384670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.182529500000000,  0.006966170000000,  0.798384670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.817470500000000,  0.993033830000000,  0.048384670000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.817470500000000,  0.993033830000000,  0.548384670000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.852150120000000,  0.603206050000000,  0.046615480000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.852150120000000,  0.603206050000000,  0.546615480000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.147849880000000,  0.396793950000000,  0.296615480000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.147849880000000,  0.396793950000000,  0.796615480000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.647849880000000,  0.103206050000000,  0.296615480000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.647849880000000,  0.103206050000000,  0.796615480000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.352150120000000,  0.896793950000000,  0.046615480000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.352150120000000,  0.896793950000000,  0.546615480000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.315662330000000,  0.691026120000000,  0.061734720000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.315662330000000,  0.691026120000000,  0.561734720000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.684337670000000,  0.308973880000000,  0.311734720000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.684337670000000,  0.308973880000000,  0.811734720000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.184337670000000,  0.191026120000000,  0.311734720000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.184337670000000,  0.191026120000000,  0.811734720000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.815662330000000,  0.808973880000000,  0.061734720000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.815662330000000,  0.808973880000000,  0.561734720000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.359513470000000,  0.289179780000000,  0.042732860000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.359513470000000,  0.289179780000000,  0.542732860000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.640486530000000,  0.710820220000000,  0.292732860000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.640486530000000,  0.710820220000000,  0.792732860000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.686705670000000,  0.891328330000000,  0.313764770000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.686705670000000,  0.891328330000000,  0.813764770000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.859513470000000,  0.210820220000000,  0.042732860000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.859513470000000,  0.210820220000000,  0.542732860000000 ]    mass: 15.999400    reduced_to: 63  - symbol: Al # 65    coordinates: [  0.326330690000000,  0.701681450000000,  0.244842645000000 ]    mass: 26.981539    reduced_to: 65  - symbol: Al # 66    coordinates: [  0.326330690000000,  0.701681450000000,  0.744842645000000 ]    mass: 26.981539    reduced_to: 65  - 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