# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b3dcdba7-6106-41c4-b63b-663164dbd190/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 Pr2Se3 / I-42d (122) / materials id 32689](https://mdr.nims.go.jp/datasets/c4d0405f-029d-447d-8994-54749fd4b68f)

## 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,   1 ]primitive_cell:  lattice:  - [    -4.428502045000000,     4.428502045000000,    13.281752950000000 ] # a  - [     4.428502045000000,    -4.428502045000000,    13.281752950000000 ] # b  - [     4.428502045000000,     4.428502045000000,   -13.281752950000000 ] # c  points:  - symbol: Pr # 1    coordinates: [  0.583183050000000,  0.083183050000000,  0.500000000000000 ]    mass: 140.907650  - symbol: Pr # 2    coordinates: [  0.375000000000000,  0.743786030000000,  0.868786030000000 ]    mass: 140.907650  - symbol: Pr # 3    coordinates: [  0.842494450000000,  0.953510410000000,  0.376325820000000 ]    mass: 140.907650  - symbol: Pr # 4    coordinates: [  0.166816950000000,  0.166816950000000,  0.000000000000000 ]    mass: 140.907650  - symbol: Pr # 5    coordinates: [  0.577184590000000,  0.466168630000000,  0.623674180000000 ]    mass: 140.907650  - symbol: Pr # 6    coordinates: [  0.875000000000000,  0.506213970000000,  0.131213970000000 ]    mass: 140.907650  - symbol: Pr # 7    coordinates: [  0.046489590000000,  0.422815410000000,  0.888984040000000 ]    mass: 140.907650  - symbol: Pr # 8    coordinates: [  0.493786030000000,  0.625000000000000,  0.368786030000000 ]    mass: 140.907650  - symbol: Pr # 9    coordinates: [  0.833183050000000,  0.833183050000000,  0.000000000000000 ]    mass: 140.907650  - symbol: Pr # 10    coordinates: [  0.256213970000000,  0.125000000000000,  0.631213970000000 ]    mass: 140.907650  - symbol: Pr # 11    coordinates: [  0.533831370000000,  0.157505550000000,  0.111015960000000 ]    mass: 140.907650  - symbol: Pr # 12    coordinates: [  0.916816950000000,  0.416816950000000,  0.500000000000000 ]    mass: 140.907650  - symbol: Pr # 13    coordinates: [  0.703510410000000,  0.092494450000000,  0.876325820000000 ]    mass: 140.907650  - symbol: Pr # 14    coordinates: [  0.172815410000000,  0.296489590000000,  0.388984040000000 ]    mass: 140.907650  - symbol: Pr # 15    coordinates: [  0.907505550000000,  0.783831370000000,  0.611015960000000 ]    mass: 140.907650  - symbol: Pr # 16    coordinates: [  0.216168630000000,  0.827184590000000,  0.123674180000000 ]    mass: 140.907650  - symbol: Se # 17    coordinates: [  0.895416450000000,  0.143327620000000,  0.903434570000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.527645620000000,  0.424846790000000,  0.747275330000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.239893050000000,  0.991981880000000,  0.096565430000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.510106950000000,  0.106672380000000,  0.252088830000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.854583550000000,  0.258018120000000,  0.747911170000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.677571460000000,  0.780370290000000,  0.252724670000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.563054640000000,  0.815448580000000,  0.908946160000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.072428540000000,  0.825153210000000,  0.602798830000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.184551420000000,  0.093497580000000,  0.747606060000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.906502420000000,  0.654108480000000,  0.091053840000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.222354380000000,  0.469629710000000,  0.397201170000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.174846790000000,  0.777645620000000,  0.247275330000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.530370290000000,  0.927571460000000,  0.752724670000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.345891520000000,  0.436945360000000,  0.252393940000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.219629710000000,  0.472354380000000,  0.897201170000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.741981880000000,  0.489893050000000,  0.596565430000000 ]    mass: 78.960000  - symbol: Se # 33    coordinates: [  0.856672380000000,  0.760106950000000,  0.752088830000000 ]    mass: 78.960000  - symbol: Se # 34    coordinates: [  0.575153210000000,  0.322428540000000,  0.102798830000000 ]    mass: 78.960000  - symbol: Se # 35    coordinates: [  0.893327620000000,  0.145416450000000,  0.403434570000000 ]    mass: 78.960000  - symbol: Se # 36    coordinates: [  0.843497580000000,  0.434551420000000,  0.247606060000000 ]    mass: 78.960000  - symbol: Se # 37    coordinates: [  0.186945360000000,  0.595891520000000,  0.752393940000000 ]    mass: 78.960000  - symbol: Se # 38    coordinates: [  0.008018120000000,  0.104583550000000,  0.247911170000000 ]    mass: 78.960000  - symbol: Se # 39    coordinates: [  0.404108480000000,  0.156502420000000,  0.591053840000000 ]    mass: 78.960000  - symbol: Se # 40    coordinates: [  0.565448580000000,  0.813054640000000,  0.408946160000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.112904994718141,     0.037645633214402 ] # a*  - [     0.112904994718141,     0.000000000000000,     0.037645633214402 ] # b*  - [     0.112904994718141,     0.112904994718141,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.857004090000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.857004090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    26.563505899999999 ] # c  points:  - symbol: Pr # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.583183050000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 2    coordinates: [  0.118786030000000,  0.750000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 2  - symbol: Pr # 3    coordinates: [  0.243670890000000,  0.132654930000000,  0.709839520000000 ]    mass: 140.907650    reduced_to: 3  - symbol: Pr # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.666816950000000 ]    mass: 140.907650    reduced_to: 4  - symbol: Pr # 5    coordinates: [  0.756329110000000,  0.867345070000000,  0.709839520000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 6    coordinates: [  0.881213970000000,  0.250000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 6  - symbol: Pr # 7    coordinates: [  0.632654930000000,  0.256329110000000,  0.790160480000000 ]    mass: 140.907650    reduced_to: 7  - symbol: Pr # 8    coordinates: [  0.750000000000000,  0.618786030000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 8  - symbol: Pr # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.833183050000000 ]    mass: 140.907650    reduced_to: 9  - symbol: Pr # 10    coordinates: [  0.250000000000000,  0.381213970000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 10  - symbol: Pr # 11    coordinates: [  0.367345070000000,  0.743670890000000,  0.790160480000000 ]    mass: 140.907650    reduced_to: 11  - symbol: Pr # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.916816950000000 ]    mass: 140.907650    reduced_to: 12  - symbol: Pr # 13    coordinates: [  0.132654930000000,  0.743670890000000,  0.959839520000000 ]    mass: 140.907650    reduced_to: 13  - symbol: Pr # 14    coordinates: [  0.256329110000000,  0.132654930000000,  0.040160480000000 ]    mass: 140.907650    reduced_to: 14  - symbol: Pr # 15    coordinates: [  0.743670890000000,  0.867345070000000,  0.040160480000000 ]    mass: 140.907650    reduced_to: 15  - symbol: Pr # 16    coordinates: [  0.867345070000000,  0.256329110000000,  0.959839520000000 ]    mass: 140.907650    reduced_to: 16  - symbol: Pr # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.083183050000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 18    coordinates: [  0.618786030000000,  0.250000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 2  - symbol: Pr # 19    coordinates: [  0.743670890000000,  0.632654930000000,  0.209839520000000 ]    mass: 140.907650    reduced_to: 3  - symbol: Pr # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.166816950000000 ]    mass: 140.907650    reduced_to: 4  - symbol: Pr # 21    coordinates: [  0.256329110000000,  0.367345070000000,  0.209839520000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 22    coordinates: [  0.381213970000000,  0.750000000000000,  0.125000000000000 ]    mass: 140.907650    reduced_to: 6  - symbol: Pr # 23    coordinates: [  0.132654930000000,  0.756329110000000,  0.290160480000000 ]    mass: 140.907650    reduced_to: 7  - symbol: Pr # 24    coordinates: [  0.250000000000000,  0.118786030000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 8  - symbol: Pr # 25    coordinates: [  0.500000000000000,  0.500000000000000,  0.333183050000000 ]    mass: 140.907650    reduced_to: 9  - symbol: Pr # 26    coordinates: [  0.750000000000000,  0.881213970000000,  0.375000000000000 ]    mass: 140.907650    reduced_to: 10  - symbol: Pr # 27    coordinates: [  0.867345070000000,  0.243670890000000,  0.290160480000000 ]    mass: 140.907650    reduced_to: 11  - symbol: Pr # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.416816950000000 ]    mass: 140.907650    reduced_to: 12  - symbol: Pr # 29    coordinates: [  0.632654930000000,  0.243670890000000,  0.459839520000000 ]    mass: 140.907650    reduced_to: 13  - symbol: Pr # 30    coordinates: [  0.756329110000000,  0.632654930000000,  0.540160480000000 ]    mass: 140.907650    reduced_to: 14  - symbol: Pr # 31    coordinates: [  0.243670890000000,  0.367345070000000,  0.540160480000000 ]    mass: 140.907650    reduced_to: 15  - symbol: Pr # 32    coordinates: [  0.367345070000000,  0.756329110000000,  0.459839520000000 ]    mass: 140.907650    reduced_to: 16  - symbol: Se # 33    coordinates: [  0.575672870000000,  0.327761700000000,  0.567654750000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.822238250000000,  0.925037080000000,  0.602608540000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 35    coordinates: [  0.424327130000000,  0.672238300000000,  0.567654750000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.424327130000000,  0.827761700000000,  0.682345250000000 ]    mass: 78.960000    reduced_to: 36  - symbol: Se # 37    coordinates: [  0.575672870000000,  0.172238300000000,  0.682345250000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.177761750000000,  0.074962920000000,  0.602608540000000 ]    mass: 78.960000    reduced_to: 38  - symbol: Se # 39    coordinates: [  0.080670050000000,  0.828276110000000,  0.734778530000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.177761750000000,  0.425037080000000,  0.647391460000000 ]    mass: 78.960000    reduced_to: 40  - symbol: Se # 41    coordinates: [  0.328276110000000,  0.419329950000000,  0.765221470000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.919329950000000,  0.171723890000000,  0.734778530000000 ]    mass: 78.960000    reduced_to: 42  - symbol: Se # 43    coordinates: [  0.822238250000000,  0.574962920000000,  0.647391460000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.925037080000000,  0.322238250000000,  0.852608540000000 ]    mass: 78.960000    reduced_to: 44  - symbol: Se # 45    coordinates: [  0.074962920000000,  0.677761750000000,  0.852608540000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.671723890000000,  0.580670050000000,  0.765221470000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 47    coordinates: [  0.574962920000000,  0.322238250000000,  0.897391460000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 48    coordinates: [  0.672238300000000,  0.924327130000000,  0.817654750000000 ]    mass: 78.960000    reduced_to: 48  - symbol: Se # 49    coordinates: [  0.827761700000000,  0.924327130000000,  0.932345250000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.425037080000000,  0.677761750000000,  0.897391460000000 ]    mass: 78.960000    reduced_to: 50  - symbol: Se # 51    coordinates: [  0.327761700000000,  0.075672870000000,  0.817654750000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 52    coordinates: [  0.419329950000000,  0.828276110000000,  0.015221470000000 ]    mass: 78.960000    reduced_to: 52  - symbol: Se # 53    coordinates: [  0.580670050000000,  0.171723890000000,  0.015221470000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 54    coordinates: [  0.172238300000000,  0.075672870000000,  0.932345250000000 ]    mass: 78.960000    reduced_to: 54  - symbol: Se # 55    coordinates: [  0.171723890000000,  0.419329950000000,  0.984778530000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.828276110000000,  0.580670050000000,  0.984778530000000 ]    mass: 78.960000    reduced_to: 56  - symbol: Se # 57    coordinates: [  0.075672870000000,  0.827761700000000,  0.067654750000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 58    coordinates: [  0.322238250000000,  0.425037080000000,  0.102608540000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 59    coordinates: [  0.924327130000000,  0.172238300000000,  0.067654750000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 60    coordinates: [  0.924327130000000,  0.327761700000000,  0.182345250000000 ]    mass: 78.960000    reduced_to: 36  - symbol: Se # 61    coordinates: [  0.075672870000000,  0.672238300000000,  0.182345250000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 62    coordinates: [  0.677761750000000,  0.574962920000000,  0.102608540000000 ]    mass: 78.960000    reduced_to: 38  - symbol: Se # 63    coordinates: [  0.580670050000000,  0.328276110000000,  0.234778530000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 64    coordinates: [  0.677761750000000,  0.925037080000000,  0.147391460000000 ]    mass: 78.960000    reduced_to: 40  - symbol: Se # 65    coordinates: [  0.828276110000000,  0.919329950000000,  0.265221470000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 66    coordinates: [  0.419329950000000,  0.671723890000000,  0.234778530000000 ]    mass: 78.960000    reduced_to: 42  - symbol: Se # 67    coordinates: [  0.322238250000000,  0.074962920000000,  0.147391460000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 68    coordinates: [  0.425037080000000,  0.822238250000000,  0.352608540000000 ]    mass: 78.960000    reduced_to: 44  - symbol: Se # 69    coordinates: [  0.574962920000000,  0.177761750000000,  0.352608540000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 70    coordinates: [  0.171723890000000,  0.080670050000000,  0.265221470000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 71    coordinates: [  0.074962920000000,  0.822238250000000,  0.397391460000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 72    coordinates: [  0.172238300000000,  0.424327130000000,  0.317654750000000 ]    mass: 78.960000    reduced_to: 48  - symbol: Se # 73    coordinates: [  0.327761700000000,  0.424327130000000,  0.432345250000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 74    coordinates: [  0.925037080000000,  0.177761750000000,  0.397391460000000 ]    mass: 78.960000    reduced_to: 50  - symbol: Se # 75    coordinates: [  0.827761700000000,  0.575672870000000,  0.317654750000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 76    coordinates: [  0.919329950000000,  0.328276110000000,  0.515221470000000 ]    mass: 78.960000    reduced_to: 52  - symbol: Se # 77    coordinates: [  0.080670050000000,  0.671723890000000,  0.515221470000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 78    coordinates: [  0.672238300000000,  0.575672870000000,  0.432345250000000 ]    mass: 78.960000    reduced_to: 54  - symbol: Se # 79    coordinates: [  0.671723890000000,  0.919329950000000,  0.484778530000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 80    coordinates: [  0.328276110000000,  0.080670050000000,  0.484778530000000 ]    mass: 78.960000    reduced_to: 56supercell:  lattice:  - [     8.857004090000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.857004090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    26.563505899999999 ] # c  points:  - symbol: Pr # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.583183050000000 ]    mass: 140.907650    reduced_to: 1  - symbol: Pr # 2    coordinates: [  0.118786030000000,  0.750000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 2  - symbol: Pr # 3    coordinates: [  0.243670890000000,  0.132654930000000,  0.709839520000000 ]    mass: 140.907650    reduced_to: 3  - symbol: Pr # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.666816950000000 ]    mass: 140.907650    reduced_to: 4  - symbol: Pr # 5    coordinates: [  0.756329110000000,  0.867345070000000,  0.709839520000000 ]    mass: 140.907650    reduced_to: 5  - symbol: Pr # 6    coordinates: [  0.881213970000000,  0.250000000000000,  0.625000000000000 ]    mass: 140.907650    reduced_to: 6  - symbol: Pr # 7    coordinates: [  0.632654930000000,  0.256329110000000,  0.790160480000000 ]    mass: 140.907650    reduced_to: 7  - symbol: Pr # 8    coordinates: [  0.750000000000000,  0.618786030000000,  0.875000000000000 ]    mass: 140.907650    reduced_to: 8  - 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