# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e8ffdc45-b576-4b4f-8d2c-22cf34810fb3/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 La2PbS4 / I-42d (122) / materials id 36538](https://mdr.nims.go.jp/datasets/ba2530f2-e216-4b57-928f-756c7682ecfa)

## 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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -4.341319890000000,     4.341319890000000,     4.319460875000000 ] # a  - [     4.341319890000000,    -4.341319890000000,     4.319460875000000 ] # b  - [     4.341319890000000,     4.341319890000000,    -4.319460875000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.009468490000000,  0.625000000000000,  0.884468490000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.740531510000000,  0.125000000000000,  0.115531510000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.375000000000000,  0.259468490000000,  0.384468490000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.875000000000000,  0.990531510000000,  0.615531510000000 ]    mass: 138.905470  - symbol: Pb # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 207.200000  - symbol: Pb # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000  - symbol: S  # 7    coordinates: [  0.634612340000000,  0.728538390000000,  0.752374870000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.115387660000000,  0.367762530000000,  0.593926050000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.773836480000000,  0.521461610000000,  0.406073950000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.632237470000000,  0.226163520000000,  0.747625130000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.117762530000000,  0.365387660000000,  0.093926050000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.478538390000000,  0.884612340000000,  0.252374870000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.271461610000000,  0.023836480000000,  0.906073950000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.976163520000000,  0.882237470000000,  0.247625130000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.115172346813632,     0.115755186693293 ] # a*  - [     0.115172346813632,     0.000000000000000,     0.115755186693293 ] # b*  - [     0.115172346813632,     0.115172346813632,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.682639780000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.682639780000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.638921750000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.250000000000000,  0.634468490000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.750000000000000,  0.365531510000000,  0.375000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.634468490000000,  0.750000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.365531510000000,  0.250000000000000,  0.625000000000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.750000000000000,  0.134468490000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 6    coordinates: [  0.250000000000000,  0.865531510000000,  0.875000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 7    coordinates: [  0.134468490000000,  0.250000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 8    coordinates: [  0.865531510000000,  0.750000000000000,  0.125000000000000 ]    mass: 138.905470    reduced_to: 4  - symbol: Pb # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 10  - symbol: Pb # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 9  - symbol: Pb # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 10  - symbol: S  # 13    coordinates: [  0.423150460000000,  0.329224410000000,  0.305387930000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.923150460000000,  0.670775590000000,  0.444612070000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.076849540000000,  0.329224410000000,  0.444612070000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.170775590000000,  0.576849540000000,  0.055387930000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.670775590000000,  0.423150460000000,  0.694612070000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.329224410000000,  0.923150460000000,  0.555387930000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.329224410000000,  0.576849540000000,  0.694612070000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.076849540000000,  0.170775590000000,  0.805387930000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.923150460000000,  0.829224410000000,  0.805387930000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 22    coordinates: [  0.423150460000000,  0.170775590000000,  0.944612070000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 23    coordinates: [  0.576849540000000,  0.829224410000000,  0.944612070000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 24    coordinates: [  0.670775590000000,  0.076849540000000,  0.555387930000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 25    coordinates: [  0.170775590000000,  0.923150460000000,  0.194612070000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 26    coordinates: [  0.829224410000000,  0.423150460000000,  0.055387930000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 27    coordinates: [  0.829224410000000,  0.076849540000000,  0.194612070000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 28    coordinates: [  0.576849540000000,  0.670775590000000,  0.305387930000000 ]    mass: 32.065000    reduced_to: 20supercell:  lattice:  - [     8.682639780000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.682639780000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.277843499999999 ] # c  points:  - symbol: La # 1    coordinates: [  0.250000000000000,  0.634468490000000,  0.187500000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.250000000000000,  0.634468490000000,  0.687500000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.750000000000000,  0.365531510000000,  0.187500000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.750000000000000,  0.365531510000000,  0.687500000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 5    coordinates: [  0.634468490000000,  0.750000000000000,  0.312500000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.634468490000000,  0.750000000000000,  0.812500000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 7    coordinates: [  0.365531510000000,  0.250000000000000,  0.312500000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.365531510000000,  0.250000000000000,  0.812500000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 9    coordinates: [  0.750000000000000,  0.134468490000000,  0.437500000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 10    coordinates: [  0.750000000000000,  0.134468490000000,  0.937500000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 11    coordinates: [  0.250000000000000,  0.865531510000000,  0.437500000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 12    coordinates: [  0.250000000000000,  0.865531510000000,  0.937500000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 13    coordinates: [  0.134468490000000,  0.250000000000000,  0.062500000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 14    coordinates: [  0.134468490000000,  0.250000000000000,  0.562500000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 15    coordinates: [  0.865531510000000,  0.750000000000000,  0.062500000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 16    coordinates: [  0.865531510000000,  0.750000000000000,  0.562500000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: Pb # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 207.200000    reduced_to: 17  - symbol: Pb # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: Pb # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 207.200000    reduced_to: 19  - symbol: S  # 25    coordinates: [  0.423150460000000,  0.329224410000000,  0.152693965000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.423150460000000,  0.329224410000000,  0.652693965000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.923150460000000,  0.670775590000000,  0.222306035000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.923150460000000,  0.670775590000000,  0.722306035000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 29    coordinates: [  0.076849540000000,  0.329224410000000,  0.222306035000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.076849540000000,  0.329224410000000,  0.722306035000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 31    coordinates: [  0.170775590000000,  0.576849540000000,  0.027693965000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.170775590000000,  0.576849540000000,  0.527693965000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 33    coordinates: [  0.670775590000000,  0.423150460000000,  0.347306035000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.670775590000000,  0.423150460000000,  0.847306035000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.329224410000000,  0.923150460000000,  0.277693965000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.329224410000000,  0.923150460000000,  0.777693965000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 37    coordinates: [  0.329224410000000,  0.576849540000000,  0.347306035000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.329224410000000,  0.576849540000000,  0.847306035000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.076849540000000,  0.170775590000000,  0.402693965000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.076849540000000,  0.170775590000000,  0.902693965000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 41    coordinates: [  0.923150460000000,  0.829224410000000,  0.402693965000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 42    coordinates: [  0.923150460000000,  0.829224410000000,  0.902693965000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 43    coordinates: [  0.423150460000000,  0.170775590000000,  0.472306035000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 44    coordinates: [  0.423150460000000,  0.170775590000000,  0.972306035000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 45    coordinates: [  0.576849540000000,  0.829224410000000,  0.472306035000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 46    coordinates: [  0.576849540000000,  0.829224410000000,  0.972306035000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 47    coordinates: [  0.670775590000000,  0.076849540000000,  0.277693965000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 48    coordinates: [  0.670775590000000,  0.076849540000000,  0.777693965000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 49    coordinates: [  0.170775590000000,  0.923150460000000,  0.097306035000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 50    coordinates: [  0.170775590000000,  0.923150460000000,  0.597306035000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 51    coordinates: [  0.829224410000000,  0.423150460000000,  0.027693965000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 52    coordinates: [  0.829224410000000,  0.423150460000000,  0.527693965000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 53    coordinates: [  0.829224410000000,  0.076849540000000,  0.097306035000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 54    coordinates: [  0.829224410000000,  0.076849540000000,  0.597306035000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 55    coordinates: [  0.576849540000000,  0.670775590000000,  0.152693965000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 56    coordinates: [  0.576849540000000,  0.670775590000000,  0.652693965000000 ]    mass: 32.065000    reduced_to: 39displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0718256900000000, -0.0001304100000000, -0.0071213100000000 ]  - [  -0.0001016700000000, -0.0000783400000000,  0.0001327600000000 ]  - [   0.0066361600000000,  0.0000460100000000,  0.0014254200000000 ]  - [   0.0001483600000000,  0.0000815600000000, -0.0000952400000000 ]  - [   0.0113339900000000,  0.0026983600000000,  0.0074593900000000 ]  - [   0.0000713500000000, -0.0002341200000000, -0.0005439600000000 ]  - [  -0.0017675500000000, -0.0026672900000000,  0.0025105000000000 ]  - [  -0.0000403900000000,  0.0002287400000000, -0.0002310600000000 ]  - [   0.0007041500000000, -0.0003910100000000,  0.0000335600000000 ]  - [   0.0007059800000000,  0.0002353300000000,  0.0000270400000000 ]  - [  -0.0013954200000000,  0.0006023000000000,  0.0008928200000000 ]  - [  -0.0014128400000000, -0.0004499600000000,  0.0009166800000000 ]  - [  -0.0019086700000000,  0.0026756800000000,  0.0025117600000000 ]  - [  -0.0002015400000000, -0.0002303400000000, -0.0002273100000000 ]  - [   0.0114645900000000, -0.0026494600000000,  0.0073144600000000 ]  - [   0.0002267700000000,  0.0002288400000000, -0.0005384200000000 ]  - [  -0.0011628400000000,  0.0019490500000000, -0.0062864500000000 ]  - [   0.0006118200000000,  0.0001238200000000,  0.0007360100000000 ]  - 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[  -0.0002888800000000,  0.0000569600000000,  0.0002025900000000 ]  - [   0.0041289900000000,  0.0004020300000000,  0.0003546800000000 ]  - [   0.0001495200000000,  0.0000460000000000, -0.0002265900000000 ]  - [   0.0037247200000000, -0.0008032100000000,  0.0036250300000000 ]  - [   0.0006412000000000, -0.0001976300000000, -0.0001094100000000 ]  - [   0.0008776900000000, -0.0007078600000000,  0.0009421400000000 ]  - [  -0.0002111600000000, -0.0000067800000000, -0.0003486200000000 ]  - [  -0.0001165200000000,  0.0003847500000000,  0.0018647900000000 ]  - [  -0.0002940200000000,  0.0003126600000000, -0.0006680600000000 ]  - [  -0.0001658600000000,  0.0000512300000000, -0.0003694400000000 ]  - [   0.0009289600000000,  0.0007550200000000,  0.0009231600000000 ]  - [  -0.0003274400000000, -0.0003551500000000, -0.0006969400000000 ]  - [  -0.0001491000000000, -0.0004364500000000,  0.0018566200000000 ]  - [  -0.0009395200000000, -0.0001060100000000, -0.0004629500000000 ]  - [  -0.0000754000000000, -0.0000470700000000,  0.0000184700000000 ]  - 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