# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8dd1c7f6-5376-4328-bcbe-dc22a27b47da/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 KNd3Te8 / P2_1/c (14) / materials id 669359](https://mdr.nims.go.jp/datasets/bd5781f6-1462-4653-ba86-6856c030761a)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    14.150599450000000,     0.000000000000000,     0.087550330000000 ] # a  - [     0.000000000000000,    12.719982220000000,     0.000000000000000 ] # b  - [    -1.473157440000000,     0.000000000000000,     8.734020620000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.535367030000000,  0.407581400000000,  0.756517090000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.464632970000000,  0.592418600000000,  0.243482910000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.464632970000000,  0.907581400000000,  0.743482910000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.535367030000000,  0.092418600000000,  0.256517090000000 ]    mass: 39.098300  - symbol: Nd # 5    coordinates: [  0.851748480000000,  0.416106980000000,  0.093114990000000 ]    mass: 144.242000  - symbol: Nd # 6    coordinates: [  0.152970490000000,  0.249373540000000,  0.414551480000000 ]    mass: 144.242000  - symbol: Nd # 7    coordinates: [  0.847029510000000,  0.749373540000000,  0.085448520000000 ]    mass: 144.242000  - symbol: Nd # 8    coordinates: [  0.851748480000000,  0.083893020000000,  0.593114990000000 ]    mass: 144.242000  - symbol: Nd # 9    coordinates: [  0.850032130000000,  0.084805320000000,  0.079486800000000 ]    mass: 144.242000  - symbol: Nd # 10    coordinates: [  0.847029510000000,  0.750626460000000,  0.585448520000000 ]    mass: 144.242000  - symbol: Nd # 11    coordinates: [  0.149967870000000,  0.915194680000000,  0.920513200000000 ]    mass: 144.242000  - symbol: Nd # 12    coordinates: [  0.148251520000000,  0.583893020000000,  0.906885010000000 ]    mass: 144.242000  - symbol: Nd # 13    coordinates: [  0.148251520000000,  0.916106980000000,  0.406885010000000 ]    mass: 144.242000  - symbol: Nd # 14    coordinates: [  0.850032130000000,  0.415194680000000,  0.579486800000000 ]    mass: 144.242000  - symbol: Nd # 15    coordinates: [  0.152970490000000,  0.250626460000000,  0.914551480000000 ]    mass: 144.242000  - symbol: Nd # 16    coordinates: [  0.149967870000000,  0.584805320000000,  0.420513200000000 ]    mass: 144.242000  - symbol: Te # 17    coordinates: [  0.326375500000000,  0.905841550000000,  0.209590120000000 ]    mass: 127.600000  - symbol: Te # 18    coordinates: [  0.917069540000000,  0.915301900000000,  0.855320250000000 ]    mass: 127.600000  - symbol: Te # 19    coordinates: [  0.914470440000000,  0.580179350000000,  0.850954620000000 ]    mass: 127.600000  - symbol: Te # 20    coordinates: [  0.914470440000000,  0.919820650000000,  0.350954620000000 ]    mass: 127.600000  - symbol: Te # 21    coordinates: [  0.080290710000000,  0.753762750000000,  0.646046330000000 ]    mass: 127.600000  - symbol: Te # 22    coordinates: [  0.673624500000000,  0.094158450000000,  0.790409880000000 ]    mass: 127.600000  - symbol: Te # 23    coordinates: [  0.080290710000000,  0.746237250000000,  0.146046330000000 ]    mass: 127.600000  - symbol: Te # 24    coordinates: [  0.675754410000000,  0.249582720000000,  0.540650310000000 ]    mass: 127.600000  - symbol: Te # 25    coordinates: [  0.085529560000000,  0.419820650000000,  0.149045380000000 ]    mass: 127.600000  - symbol: Te # 26    coordinates: [  0.667941260000000,  0.764864920000000,  0.289288480000000 ]    mass: 127.600000  - symbol: Te # 27    coordinates: [  0.917069540000000,  0.584698100000000,  0.355320250000000 ]    mass: 127.600000  - symbol: Te # 28    coordinates: [  0.672228860000000,  0.579476010000000,  0.030314670000000 ]    mass: 127.600000  - symbol: Te # 29    coordinates: [  0.672228860000000,  0.920523990000000,  0.530314670000000 ]    mass: 127.600000  - symbol: Te # 30    coordinates: [  0.667941260000000,  0.735135080000000,  0.789288480000000 ]    mass: 127.600000  - symbol: Te # 31    coordinates: [  0.675754410000000,  0.250417280000000,  0.040650310000000 ]    mass: 127.600000  - symbol: Te # 32    coordinates: [  0.672109620000000,  0.920256790000000,  0.050296990000000 ]    mass: 127.600000  - symbol: Te # 33    coordinates: [  0.332058740000000,  0.235135080000000,  0.710711520000000 ]    mass: 127.600000  - symbol: Te # 34    coordinates: [  0.324245590000000,  0.749582720000000,  0.959349690000000 ]    mass: 127.600000  - symbol: Te # 35    coordinates: [  0.673624500000000,  0.405841550000000,  0.290409880000000 ]    mass: 127.600000  - symbol: Te # 36    coordinates: [  0.327890380000000,  0.079743210000000,  0.949703010000000 ]    mass: 127.600000  - symbol: Te # 37    coordinates: [  0.919709290000000,  0.253762750000000,  0.853953670000000 ]    mass: 127.600000  - symbol: Te # 38    coordinates: [  0.327771140000000,  0.420523990000000,  0.969685330000000 ]    mass: 127.600000  - symbol: Te # 39    coordinates: [  0.332058740000000,  0.264864920000000,  0.210711520000000 ]    mass: 127.600000  - symbol: Te # 40    coordinates: [  0.082930460000000,  0.415301900000000,  0.644679750000000 ]    mass: 127.600000  - symbol: Te # 41    coordinates: [  0.324245590000000,  0.750417280000000,  0.459349690000000 ]    mass: 127.600000  - symbol: Te # 42    coordinates: [  0.327890380000000,  0.420256790000000,  0.449703010000000 ]    mass: 127.600000  - symbol: Te # 43    coordinates: [  0.919709290000000,  0.246237250000000,  0.353953670000000 ]    mass: 127.600000  - symbol: Te # 44    coordinates: [  0.327771140000000,  0.079476010000000,  0.469685330000000 ]    mass: 127.600000  - symbol: Te # 45    coordinates: [  0.672109620000000,  0.579743210000000,  0.550296990000000 ]    mass: 127.600000  - symbol: Te # 46    coordinates: [  0.326375500000000,  0.594158450000000,  0.709590120000000 ]    mass: 127.600000  - symbol: Te # 47    coordinates: [  0.085529560000000,  0.080179350000000,  0.649045380000000 ]    mass: 127.600000  - symbol: Te # 48    coordinates: [  0.082930460000000,  0.084698100000000,  0.144679750000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [     0.070594714398545,     0.000000000000000,     0.011907131121576 ] # a*  - [     0.000000000000000,     0.078616462091250,     0.000000000000000 ] # b*  - [    -0.000707645517540,     0.000000000000000,     0.114375448628258 ] # c*unit_cell:  lattice:  - [    14.150599450000000,     0.000000000000000,     0.087550330000000 ] # a  - [     0.000000000000000,    12.719982220000000,     0.000000000000000 ] # b  - [    -1.473157440000000,     0.000000000000000,     8.734020620000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.535367030000000,  0.407581400000000,  0.756517090000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.464632970000000,  0.592418600000000,  0.243482910000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.464632970000000,  0.907581400000000,  0.743482910000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.535367030000000,  0.092418600000000,  0.256517090000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Nd # 5    coordinates: [  0.851748480000000,  0.416106980000000,  0.093114990000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.152970490000000,  0.249373540000000,  0.414551480000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Nd # 7    coordinates: [  0.847029510000000,  0.749373540000000,  0.085448520000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.851748480000000,  0.083893020000000,  0.593114990000000 ]    mass: 144.242000    reduced_to: 8  - symbol: Nd # 9    coordinates: [  0.850032130000000,  0.084805320000000,  0.079486800000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 10    coordinates: [  0.847029510000000,  0.750626460000000,  0.585448520000000 ]    mass: 144.242000    reduced_to: 10  - symbol: Nd # 11    coordinates: [  0.149967870000000,  0.915194680000000,  0.920513200000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 12    coordinates: [  0.148251520000000,  0.583893020000000,  0.906885010000000 ]    mass: 144.242000    reduced_to: 12  - symbol: Nd # 13    coordinates: [  0.148251520000000,  0.916106980000000,  0.406885010000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 14    coordinates: [  0.850032130000000,  0.415194680000000,  0.579486800000000 ]    mass: 144.242000    reduced_to: 14  - symbol: Nd # 15    coordinates: [  0.152970490000000,  0.250626460000000,  0.914551480000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Nd # 16    coordinates: [  0.149967870000000,  0.584805320000000,  0.420513200000000 ]    mass: 144.242000    reduced_to: 16  - symbol: Te # 17    coordinates: [  0.326375500000000,  0.905841550000000,  0.209590120000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.917069540000000,  0.915301900000000,  0.855320250000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 19    coordinates: [  0.914470440000000,  0.580179350000000,  0.850954620000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.914470440000000,  0.919820650000000,  0.350954620000000 ]    mass: 127.600000    reduced_to: 20  - symbol: Te # 21    coordinates: [  0.080290710000000,  0.753762750000000,  0.646046330000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.673624500000000,  0.094158450000000,  0.790409880000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 23    coordinates: [  0.080290710000000,  0.746237250000000,  0.146046330000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 24    coordinates: [  0.675754410000000,  0.249582720000000,  0.540650310000000 ]    mass: 127.600000    reduced_to: 24  - symbol: Te # 25    coordinates: [  0.085529560000000,  0.419820650000000,  0.149045380000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 26    coordinates: [  0.667941260000000,  0.764864920000000,  0.289288480000000 ]    mass: 127.600000    reduced_to: 26  - symbol: Te # 27    coordinates: [  0.917069540000000,  0.584698100000000,  0.355320250000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 28    coordinates: [  0.672228860000000,  0.579476010000000,  0.030314670000000 ]    mass: 127.600000    reduced_to: 28  - symbol: Te # 29    coordinates: [  0.672228860000000,  0.920523990000000,  0.530314670000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 30    coordinates: [  0.667941260000000,  0.735135080000000,  0.789288480000000 ]    mass: 127.600000    reduced_to: 30  - symbol: Te # 31    coordinates: [  0.675754410000000,  0.250417280000000,  0.040650310000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 32    coordinates: [  0.672109620000000,  0.920256790000000,  0.050296990000000 ]    mass: 127.600000    reduced_to: 32  - symbol: Te # 33    coordinates: [  0.332058740000000,  0.235135080000000,  0.710711520000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 34    coordinates: [  0.324245590000000,  0.749582720000000,  0.959349690000000 ]    mass: 127.600000    reduced_to: 34  - symbol: Te # 35    coordinates: [  0.673624500000000,  0.405841550000000,  0.290409880000000 ]    mass: 127.600000    reduced_to: 35  - symbol: Te # 36    coordinates: [  0.327890380000000,  0.079743210000000,  0.949703010000000 ]    mass: 127.600000    reduced_to: 36  - symbol: Te # 37    coordinates: [  0.919709290000000,  0.253762750000000,  0.853953670000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 38    coordinates: [  0.327771140000000,  0.420523990000000,  0.969685330000000 ]    mass: 127.600000    reduced_to: 38  - symbol: Te # 39    coordinates: [  0.332058740000000,  0.264864920000000,  0.210711520000000 ]    mass: 127.600000    reduced_to: 39  - symbol: Te # 40    coordinates: [  0.082930460000000,  0.415301900000000,  0.644679750000000 ]    mass: 127.600000    reduced_to: 40  - symbol: Te # 41    coordinates: [  0.324245590000000,  0.750417280000000,  0.459349690000000 ]    mass: 127.600000    reduced_to: 41  - symbol: Te # 42    coordinates: [  0.327890380000000,  0.420256790000000,  0.449703010000000 ]    mass: 127.600000    reduced_to: 42  - symbol: Te # 43    coordinates: [  0.919709290000000,  0.246237250000000,  0.353953670000000 ]    mass: 127.600000    reduced_to: 43  - symbol: Te # 44    coordinates: [  0.327771140000000,  0.079476010000000,  0.469685330000000 ]    mass: 127.600000    reduced_to: 44  - symbol: Te # 45    coordinates: [  0.672109620000000,  0.579743210000000,  0.550296990000000 ]    mass: 127.600000    reduced_to: 45  - symbol: Te # 46    coordinates: [  0.326375500000000,  0.594158450000000,  0.709590120000000 ]    mass: 127.600000    reduced_to: 46  - symbol: Te # 47    coordinates: [  0.085529560000000,  0.080179350000000,  0.649045380000000 ]    mass: 127.600000    reduced_to: 47  - symbol: Te # 48    coordinates: [  0.082930460000000,  0.084698100000000,  0.144679750000000 ]    mass: 127.600000    reduced_to: 48supercell:  lattice:  - [    14.150599450000000,     0.000000000000000,     0.087550330000000 ] # a  - [     0.000000000000000,    12.719982220000000,     0.000000000000000 ] # b  - [    -2.946314880000000,     0.000000000000000,    17.468041240000002 ] # c  points:  - symbol: K  # 1    coordinates: [  0.535367030000000,  0.407581400000000,  0.378258545000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.535367030000000,  0.407581400000000,  0.878258545000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.464632970000000,  0.592418600000000,  0.121741455000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.464632970000000,  0.592418600000000,  0.621741455000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.464632970000000,  0.907581400000000,  0.371741455000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.464632970000000,  0.907581400000000,  0.871741455000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.535367030000000,  0.092418600000000,  0.128258545000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.535367030000000,  0.092418600000000,  0.628258545000000 ]    mass: 39.098300    reduced_to: 7  - symbol: Nd # 9    coordinates: [  0.851748480000000,  0.416106980000000,  0.046557495000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 10    coordinates: [  0.851748480000000,  0.416106980000000,  0.546557495000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 11    coordinates: [  0.152970490000000,  0.249373540000000,  0.207275740000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 12    coordinates: [  0.152970490000000,  0.249373540000000,  0.707275740000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 13    coordinates: [  0.847029510000000,  0.749373540000000,  0.042724260000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 14    coordinates: [  0.847029510000000,  0.749373540000000,  0.542724260000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 15    coordinates: [  0.851748480000000,  0.083893020000000,  0.296557495000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Nd # 16    coordinates: [  0.851748480000000,  0.083893020000000,  0.796557495000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Nd # 17    coordinates: [  0.850032130000000,  0.084805320000000,  0.039743400000000 ]    mass: 144.242000    reduced_to: 17  - symbol: Nd # 18    coordinates: [  0.850032130000000,  0.084805320000000,  0.539743400000000 ]    mass: 144.242000    reduced_to: 17  - symbol: Nd # 19    coordinates: [  0.847029510000000,  0.750626460000000,  0.292724260000000 ]    mass: 144.242000    reduced_to: 19  - symbol: Nd # 20    coordinates: [  0.847029510000000,  0.750626460000000,  0.792724260000000 ]    mass: 144.242000    reduced_to: 19  - symbol: Nd # 21    coordinates: [  0.149967870000000,  0.915194680000000,  0.460256600000000 ]    mass: 144.242000    reduced_to: 21  - symbol: Nd # 22    coordinates: [  0.149967870000000,  0.915194680000000,  0.960256600000000 ]    mass: 144.242000    reduced_to: 21  - symbol: Nd # 23    coordinates: [  0.148251520000000,  0.583893020000000,  0.453442505000000 ]    mass: 144.242000    reduced_to: 23  - symbol: Nd # 24    coordinates: [  0.148251520000000,  0.583893020000000,  0.953442505000000 ]    mass: 144.242000    reduced_to: 23  - symbol: Nd # 25    coordinates: [  0.148251520000000,  0.916106980000000,  0.203442505000000 ]    mass: 144.242000    reduced_to: 25  - symbol: Nd # 26    coordinates: [  0.148251520000000,  0.916106980000000,  0.703442505000000 ]    mass: 144.242000    reduced_to: 25  - symbol: Nd # 27    coordinates: [  0.850032130000000,  0.415194680000000,  0.289743400000000 ]    mass: 144.242000    reduced_to: 27  - symbol: Nd # 28    coordinates: [  0.850032130000000,  0.415194680000000,  0.789743400000000 ]    mass: 144.242000    reduced_to: 27  - symbol: Nd # 29    coordinates: [  0.152970490000000,  0.250626460000000,  0.457275740000000 ]    mass: 144.242000    reduced_to: 29  - symbol: Nd # 30    coordinates: [  0.152970490000000,  0.250626460000000,  0.957275740000000 ]    mass: 144.242000    reduced_to: 29  - symbol: Nd # 31    coordinates: [  0.149967870000000,  0.584805320000000,  0.210256600000000 ]    mass: 144.242000    reduced_to: 31  - symbol: Nd # 32    coordinates: [  0.149967870000000,  0.584805320000000,  0.710256600000000 ]    mass: 144.242000    reduced_to: 31  - symbol: Te # 33    coordinates: [  0.326375500000000,  0.905841550000000,  0.104795060000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 34    coordinates: [  0.326375500000000,  0.905841550000000,  0.604795060000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 35    coordinates: [  0.917069540000000,  0.915301900000000,  0.427660125000000 ]    mass: 127.600000    reduced_to: 35  - 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