# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f948b39b-f468-4cc3-9719-b35b20bdfab2/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 La2Te4Pb / I-42d (122) / materials id 675458](https://mdr.nims.go.jp/datasets/3faf181b-a789-4390-b328-9d8863660a7d)

## 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: "I-42d"  number: 122  Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.790057275000000,     4.790057275000000,     4.796879395000000 ] # a  - [     4.790057275000000,    -4.790057275000000,     4.796879395000000 ] # b  - [     4.790057275000000,     4.790057275000000,    -4.796879395000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.875000000000000,  0.255729460000000,  0.880729460000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.375000000000000,  0.994270540000000,  0.119270540000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.744270540000000,  0.625000000000000,  0.619270540000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.005729460000000,  0.125000000000000,  0.380729460000000 ]    mass: 138.905470  - symbol: Te # 5    coordinates: [  0.973379730000000,  0.724460710000000,  0.095383360000000 ]    mass: 127.600000  - symbol: Te # 6    coordinates: [  0.474460710000000,  0.223379730000000,  0.595383360000000 ]    mass: 127.600000  - symbol: Te # 7    coordinates: [  0.776620270000000,  0.372003630000000,  0.251080980000000 ]    mass: 127.600000  - symbol: Te # 8    coordinates: [  0.627996370000000,  0.879077350000000,  0.404616640000000 ]    mass: 127.600000  - symbol: Te # 9    coordinates: [  0.122003630000000,  0.026620270000000,  0.751080980000000 ]    mass: 127.600000  - symbol: Te # 10    coordinates: [  0.629077350000000,  0.877996370000000,  0.904616640000000 ]    mass: 127.600000  - symbol: Te # 11    coordinates: [  0.275539290000000,  0.370922650000000,  0.248919020000000 ]    mass: 127.600000  - symbol: Te # 12    coordinates: [  0.120922650000000,  0.525539290000000,  0.748919020000000 ]    mass: 127.600000  - symbol: Pb # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000  - symbol: Pb # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.104382885484391,     0.104234432185469 ] # a*  - [     0.104382885484391,     0.000000000000000,     0.104234432185469 ] # b*  - [     0.104382885484391,     0.104382885484391,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.580114549999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.580114549999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.593758790000001 ] # c  points:  - symbol: La # 1    coordinates: [  0.630729460000000,  0.250000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.869270540000000,  0.250000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.750000000000000,  0.869270540000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.250000000000000,  0.130729460000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.130729460000000,  0.750000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 6    coordinates: [  0.369270540000000,  0.750000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 7    coordinates: [  0.250000000000000,  0.369270540000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 8    coordinates: [  0.750000000000000,  0.630729460000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 4  - symbol: Te # 9    coordinates: [  0.923232170000000,  0.172151190000000,  0.801228540000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 10    coordinates: [  0.172151190000000,  0.423232170000000,  0.051228540000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 11    coordinates: [  0.923232170000000,  0.327848810000000,  0.448771460000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 12    coordinates: [  0.327848810000000,  0.076767830000000,  0.551228540000000 ]    mass: 127.600000    reduced_to: 12  - symbol: Te # 13    coordinates: [  0.827848810000000,  0.923232170000000,  0.198771460000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 14    coordinates: [  0.076767830000000,  0.827848810000000,  0.801228540000000 ]    mass: 127.600000    reduced_to: 14  - symbol: Te # 15    coordinates: [  0.172151190000000,  0.076767830000000,  0.198771460000000 ]    mass: 127.600000    reduced_to: 15  - symbol: Te # 16    coordinates: [  0.576767830000000,  0.172151190000000,  0.948771460000000 ]    mass: 127.600000    reduced_to: 16  - symbol: Te # 17    coordinates: [  0.423232170000000,  0.672151190000000,  0.301228540000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 18    coordinates: [  0.672151190000000,  0.923232170000000,  0.551228540000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 19    coordinates: [  0.423232170000000,  0.827848810000000,  0.948771460000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 20    coordinates: [  0.827848810000000,  0.576767830000000,  0.051228540000000 ]    mass: 127.600000    reduced_to: 12  - symbol: Te # 21    coordinates: [  0.327848810000000,  0.423232170000000,  0.698771460000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 22    coordinates: [  0.576767830000000,  0.327848810000000,  0.301228540000000 ]    mass: 127.600000    reduced_to: 14  - symbol: Te # 23    coordinates: [  0.672151190000000,  0.576767830000000,  0.698771460000000 ]    mass: 127.600000    reduced_to: 15  - symbol: Te # 24    coordinates: [  0.076767830000000,  0.672151190000000,  0.448771460000000 ]    mass: 127.600000    reduced_to: 16  - symbol: Pb # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 26  - symbol: Pb # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 26supercell:  lattice:  - [    19.160229099999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    19.160229099999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.593758790000001 ] # c  points:  - symbol: La # 1    coordinates: [  0.315364730000000,  0.125000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.815364730000000,  0.125000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.315364730000000,  0.625000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 4    coordinates: [  0.815364730000000,  0.625000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 5    coordinates: [  0.434635270000000,  0.125000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.934635270000000,  0.125000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 7    coordinates: [  0.434635270000000,  0.625000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 8    coordinates: [  0.934635270000000,  0.625000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 9    coordinates: [  0.375000000000000,  0.434635270000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.875000000000000,  0.434635270000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 11    coordinates: [  0.375000000000000,  0.934635270000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 12    coordinates: [  0.875000000000000,  0.934635270000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 13    coordinates: [  0.125000000000000,  0.065364730000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 14    coordinates: [  0.625000000000000,  0.065364730000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 15    coordinates: [  0.125000000000000,  0.565364730000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 16    coordinates: [  0.625000000000000,  0.565364730000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 17    coordinates: [  0.065364730000000,  0.375000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 18    coordinates: [  0.565364730000000,  0.375000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 19    coordinates: [  0.065364730000000,  0.875000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 20    coordinates: [  0.565364730000000,  0.875000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 21    coordinates: [  0.184635270000000,  0.375000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 22    coordinates: [  0.684635270000000,  0.375000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 23    coordinates: [  0.184635270000000,  0.875000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 24    coordinates: [  0.684635270000000,  0.875000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 25    coordinates: [  0.125000000000000,  0.184635270000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 26    coordinates: [  0.625000000000000,  0.184635270000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 27    coordinates: [  0.125000000000000,  0.684635270000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 28    coordinates: [  0.625000000000000,  0.684635270000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 29    coordinates: [  0.375000000000000,  0.315364730000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 30    coordinates: [  0.875000000000000,  0.315364730000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 31    coordinates: [  0.375000000000000,  0.815364730000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 32    coordinates: [  0.875000000000000,  0.815364730000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 13  - symbol: Te # 33    coordinates: [  0.461616085000000,  0.086075595000000,  0.801228540000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 34    coordinates: [  0.961616085000000,  0.086075595000000,  0.801228540000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 35    coordinates: [  0.461616085000000,  0.586075595000000,  0.801228540000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 36    coordinates: [  0.961616085000000,  0.586075595000000,  0.801228540000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 37    coordinates: [  0.086075595000000,  0.211616085000000,  0.051228540000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 38    coordinates: [  0.586075595000000,  0.211616085000000,  0.051228540000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 39    coordinates: [  0.086075595000000,  0.711616085000000,  0.051228540000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 40    coordinates: [  0.586075595000000,  0.711616085000000,  0.051228540000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 41    coordinates: [  0.461616085000000,  0.163924405000000,  0.448771460000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 42    coordinates: [  0.961616085000000,  0.163924405000000,  0.448771460000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 43    coordinates: [  0.461616085000000,  0.663924405000000,  0.448771460000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 44    coordinates: [  0.961616085000000,  0.663924405000000,  0.448771460000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 45    coordinates: [  0.163924405000000,  0.038383915000000,  0.551228540000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 46    coordinates: [  0.663924405000000,  0.038383915000000,  0.551228540000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 47    coordinates: [  0.163924405000000,  0.538383915000000,  0.551228540000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 48    coordinates: [  0.663924405000000,  0.538383915000000,  0.551228540000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 49    coordinates: [  0.413924405000000,  0.461616085000000,  0.198771460000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 50    coordinates: [  0.913924405000000,  0.461616085000000,  0.198771460000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 51    coordinates: [  0.413924405000000,  0.961616085000000,  0.198771460000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 52    coordinates: [  0.913924405000000,  0.961616085000000,  0.198771460000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 53    coordinates: [  0.038383915000000,  0.413924405000000,  0.801228540000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 54    coordinates: [  0.538383915000000,  0.413924405000000,  0.801228540000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 55    coordinates: [  0.038383915000000,  0.913924405000000,  0.801228540000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 56    coordinates: [  0.538383915000000,  0.913924405000000,  0.801228540000000 ]    mass: 127.600000    reduced_to: 53  - symbol: Te # 57    coordinates: [  0.086075595000000,  0.038383915000000,  0.198771460000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 58    coordinates: [  0.586075595000000,  0.038383915000000,  0.198771460000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 59    coordinates: [  0.086075595000000,  0.538383915000000,  0.198771460000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 60    coordinates: [  0.586075595000000,  0.538383915000000,  0.198771460000000 ]    mass: 127.600000    reduced_to: 57  - symbol: Te # 61    coordinates: [  0.288383915000000,  0.086075595000000,  0.948771460000000 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 62    coordinates: [  0.788383915000000,  0.086075595000000,  0.948771460000000 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 63    coordinates: [  0.288383915000000,  0.586075595000000,  0.948771460000000 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 64    coordinates: [  0.788383915000000,  0.586075595000000,  0.948771460000000 ]    mass: 127.600000    reduced_to: 61  - symbol: Te # 65    coordinates: [  0.211616085000000,  0.336075595000000,  0.301228540000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 66    coordinates: [  0.711616085000000,  0.336075595000000,  0.301228540000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 67    coordinates: [  0.211616085000000,  0.836075595000000,  0.301228540000000 ]    mass: 127.600000    reduced_to: 33  - 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symbol: Te # 76    coordinates: [  0.711616085000000,  0.913924405000000,  0.948771460000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 77    coordinates: [  0.413924405000000,  0.288383915000000,  0.051228540000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 78    coordinates: [  0.913924405000000,  0.288383915000000,  0.051228540000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 79    coordinates: [  0.413924405000000,  0.788383915000000,  0.051228540000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 80    coordinates: [  0.913924405000000,  0.788383915000000,  0.051228540000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 81    coordinates: [  0.163924405000000,  0.211616085000000,  0.698771460000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 82    coordinates: [  0.663924405000000,  0.211616085000000,  0.698771460000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 83    coordinates: [  0.163924405000000,  0.711616085000000,  0.698771460000000 ]    mass: 127.600000    reduced_to: 49  - 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