# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8b5c72b5-df5e-4346-aed4-f790a0089c0f/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 Ta3I7 / Cmce (64) / materials id 23238](https://mdr.nims.go.jp/datasets/35b80540-441f-44a6-a24f-0c2a5cf65970)

## 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: "Cmce"  number: 64  Hall_symbol: "-C 2bc 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.494401645000000,    -7.359913395000000,     0.000000000000000 ] # a  - [     7.494401645000000,     7.359913395000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.456237860000000 ] # c  points:  - symbol: I  # 1    coordinates: [  0.611436730000000,  0.888563270000000,  0.750000000000000 ]    mass: 126.904470  - symbol: I  # 2    coordinates: [  0.888563270000000,  0.611436730000000,  0.250000000000000 ]    mass: 126.904470  - symbol: I  # 3    coordinates: [  0.388563270000000,  0.111436730000000,  0.250000000000000 ]    mass: 126.904470  - symbol: I  # 4    coordinates: [  0.111436730000000,  0.388563270000000,  0.750000000000000 ]    mass: 126.904470  - symbol: I  # 5    coordinates: [  0.651406190000000,  0.101270030000000,  0.514576660000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.848593810000000,  0.398729970000000,  0.014576660000000 ]    mass: 126.904470  - symbol: I  # 7    coordinates: [  0.398729970000000,  0.848593810000000,  0.985423340000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.101270030000000,  0.651406190000000,  0.485423340000000 ]    mass: 126.904470  - symbol: I  # 9    coordinates: [  0.348593810000000,  0.898729970000000,  0.485423340000000 ]    mass: 126.904470  - symbol: I  # 10    coordinates: [  0.151406190000000,  0.601270030000000,  0.985423340000000 ]    mass: 126.904470  - symbol: I  # 11    coordinates: [  0.601270030000000,  0.151406190000000,  0.014576660000000 ]    mass: 126.904470  - symbol: I  # 12    coordinates: [  0.898729970000000,  0.348593810000000,  0.514576660000000 ]    mass: 126.904470  - symbol: I  # 13    coordinates: [  0.258241570000000,  0.258241570000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 14    coordinates: [  0.241758430000000,  0.241758430000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 15    coordinates: [  0.741758430000000,  0.741758430000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 16    coordinates: [  0.758241570000000,  0.758241570000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 17    coordinates: [  0.866549050000000,  0.133450950000000,  0.767250060000000 ]    mass: 126.904470  - symbol: I  # 18    coordinates: [  0.633450950000000,  0.366549050000000,  0.267250060000000 ]    mass: 126.904470  - symbol: I  # 19    coordinates: [  0.366549050000000,  0.633450950000000,  0.732749940000000 ]    mass: 126.904470  - symbol: I  # 20    coordinates: [  0.133450950000000,  0.866549050000000,  0.232749940000000 ]    mass: 126.904470  - symbol: I  # 21    coordinates: [  0.718778220000000,  0.527177080000000,  0.759299180000000 ]    mass: 126.904470  - symbol: I  # 22    coordinates: [  0.781221780000000,  0.972822920000000,  0.259299180000000 ]    mass: 126.904470  - symbol: I  # 23    coordinates: [  0.972822920000000,  0.781221780000000,  0.740700820000000 ]    mass: 126.904470  - symbol: I  # 24    coordinates: [  0.527177080000000,  0.718778220000000,  0.240700820000000 ]    mass: 126.904470  - symbol: I  # 25    coordinates: [  0.281221780000000,  0.472822920000000,  0.240700820000000 ]    mass: 126.904470  - symbol: I  # 26    coordinates: [  0.218778220000000,  0.027177080000000,  0.740700820000000 ]    mass: 126.904470  - symbol: I  # 27    coordinates: [  0.027177080000000,  0.218778220000000,  0.259299180000000 ]    mass: 126.904470  - symbol: I  # 28    coordinates: [  0.472822920000000,  0.281221780000000,  0.759299180000000 ]    mass: 126.904470  - symbol: Ta # 29    coordinates: [  0.897830940000000,  0.102169060000000,  0.428127960000000 ]    mass: 180.947880  - symbol: Ta # 30    coordinates: [  0.602169060000000,  0.397830940000000,  0.928127960000000 ]    mass: 180.947880  - symbol: Ta # 31    coordinates: [  0.397830940000000,  0.602169060000000,  0.071872040000000 ]    mass: 180.947880  - symbol: Ta # 32    coordinates: [  0.102169060000000,  0.897830940000000,  0.571872040000000 ]    mass: 180.947880  - symbol: Ta # 33    coordinates: [  0.842598140000000,  0.949855300000000,  0.607039670000000 ]    mass: 180.947880  - symbol: Ta # 34    coordinates: [  0.657401860000000,  0.550144700000000,  0.107039670000000 ]    mass: 180.947880  - symbol: Ta # 35    coordinates: [  0.550144700000000,  0.657401860000000,  0.892960330000000 ]    mass: 180.947880  - symbol: Ta # 36    coordinates: [  0.949855300000000,  0.842598140000000,  0.392960330000000 ]    mass: 180.947880  - symbol: Ta # 37    coordinates: [  0.157401860000000,  0.050144700000000,  0.392960330000000 ]    mass: 180.947880  - symbol: Ta # 38    coordinates: [  0.342598140000000,  0.449855300000000,  0.892960330000000 ]    mass: 180.947880  - symbol: Ta # 39    coordinates: [  0.449855300000000,  0.342598140000000,  0.107039670000000 ]    mass: 180.947880  - symbol: Ta # 40    coordinates: [  0.050144700000000,  0.157401860000000,  0.607039670000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.066716466995545,    -0.067935582005581,     0.000000000000000 ] # a*  - [     0.066716466995545,     0.067935582005581,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.080281061684864 ] # c*unit_cell:  lattice:  - [    14.988803290000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.719826790000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.456237860000000 ] # c  points:  - symbol: I  # 1    coordinates: [  0.250000000000000,  0.638563270000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 2    coordinates: [  0.250000000000000,  0.361436730000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 2  - symbol: I  # 3    coordinates: [  0.750000000000000,  0.361436730000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 4    coordinates: [  0.750000000000000,  0.638563270000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.876338110000000,  0.224931920000000,  0.514576660000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.123661890000000,  0.275068080000000,  0.014576660000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.123661890000000,  0.724931920000000,  0.985423340000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.876338110000000,  0.775068080000000,  0.485423340000000 ]    mass: 126.904470    reduced_to: 8  - symbol: I  # 9    coordinates: [  0.123661890000000,  0.775068080000000,  0.485423340000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.876338110000000,  0.724931920000000,  0.985423340000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 11    coordinates: [  0.876338110000000,  0.275068080000000,  0.014576660000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 12    coordinates: [  0.123661890000000,  0.224931920000000,  0.514576660000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 13    coordinates: [  0.758241570000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.741758430000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 15    coordinates: [  0.241758430000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 16    coordinates: [  0.258241570000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 16  - symbol: I  # 17    coordinates: [  0.000000000000000,  0.133450950000000,  0.767250060000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.000000000000000,  0.366549050000000,  0.267250060000000 ]    mass: 126.904470    reduced_to: 18  - symbol: I  # 19    coordinates: [  0.000000000000000,  0.633450950000000,  0.732749940000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 20    coordinates: [  0.000000000000000,  0.866549050000000,  0.232749940000000 ]    mass: 126.904470    reduced_to: 20  - symbol: I  # 21    coordinates: [  0.122977650000000,  0.404199430000000,  0.759299180000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 22    coordinates: [  0.377022350000000,  0.595800570000000,  0.259299180000000 ]    mass: 126.904470    reduced_to: 22  - symbol: I  # 23    coordinates: [  0.377022350000000,  0.404199430000000,  0.740700820000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 24    coordinates: [  0.122977650000000,  0.595800570000000,  0.240700820000000 ]    mass: 126.904470    reduced_to: 24  - symbol: I  # 25    coordinates: [  0.877022350000000,  0.595800570000000,  0.240700820000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 26    coordinates: [  0.622977650000000,  0.404199430000000,  0.740700820000000 ]    mass: 126.904470    reduced_to: 26  - symbol: I  # 27    coordinates: [  0.622977650000000,  0.595800570000000,  0.259299180000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 28    coordinates: [  0.877022350000000,  0.404199430000000,  0.759299180000000 ]    mass: 126.904470    reduced_to: 28  - symbol: I  # 29    coordinates: [  0.750000000000000,  0.138563270000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 30    coordinates: [  0.750000000000000,  0.861436730000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 2  - symbol: I  # 31    coordinates: [  0.250000000000000,  0.861436730000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 32    coordinates: [  0.250000000000000,  0.138563270000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 33    coordinates: [  0.376338110000000,  0.724931920000000,  0.514576660000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 34    coordinates: [  0.623661890000000,  0.775068080000000,  0.014576660000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 35    coordinates: [  0.623661890000000,  0.224931920000000,  0.985423340000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 36    coordinates: [  0.376338110000000,  0.275068080000000,  0.485423340000000 ]    mass: 126.904470    reduced_to: 8  - symbol: I  # 37    coordinates: [  0.623661890000000,  0.275068080000000,  0.485423340000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 38    coordinates: [  0.376338110000000,  0.224931920000000,  0.985423340000000 ]    mass: 126.904470    reduced_to: 10  - symbol: I  # 39    coordinates: [  0.376338110000000,  0.775068080000000,  0.014576660000000 ]    mass: 126.904470    reduced_to: 11  - symbol: I  # 40    coordinates: [  0.623661890000000,  0.724931920000000,  0.514576660000000 ]    mass: 126.904470    reduced_to: 12  - symbol: I  # 41    coordinates: [  0.258241570000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 42    coordinates: [  0.241758430000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 14  - symbol: I  # 43    coordinates: [  0.741758430000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 15  - symbol: I  # 44    coordinates: [  0.758241570000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 16  - symbol: I  # 45    coordinates: [  0.500000000000000,  0.633450950000000,  0.767250060000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 46    coordinates: [  0.500000000000000,  0.866549050000000,  0.267250060000000 ]    mass: 126.904470    reduced_to: 18  - symbol: I  # 47    coordinates: [  0.500000000000000,  0.133450950000000,  0.732749940000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 48    coordinates: [  0.500000000000000,  0.366549050000000,  0.232749940000000 ]    mass: 126.904470    reduced_to: 20  - symbol: I  # 49    coordinates: [  0.622977650000000,  0.904199430000000,  0.759299180000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 50    coordinates: [  0.877022350000000,  0.095800570000000,  0.259299180000000 ]    mass: 126.904470    reduced_to: 22  - symbol: I  # 51    coordinates: [  0.877022350000000,  0.904199430000000,  0.740700820000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 52    coordinates: [  0.622977650000000,  0.095800570000000,  0.240700820000000 ]    mass: 126.904470    reduced_to: 24  - symbol: I  # 53    coordinates: [  0.377022350000000,  0.095800570000000,  0.240700820000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 54    coordinates: [  0.122977650000000,  0.904199430000000,  0.740700820000000 ]    mass: 126.904470    reduced_to: 26  - symbol: I  # 55    coordinates: [  0.122977650000000,  0.095800570000000,  0.259299180000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 56    coordinates: [  0.377022350000000,  0.904199430000000,  0.759299180000000 ]    mass: 126.904470    reduced_to: 28  - symbol: Ta # 57    coordinates: [  0.000000000000000,  0.102169060000000,  0.428127960000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 58    coordinates: [  0.000000000000000,  0.397830940000000,  0.928127960000000 ]    mass: 180.947880    reduced_to: 58  - symbol: Ta # 59    coordinates: [  0.000000000000000,  0.602169060000000,  0.071872040000000 ]    mass: 180.947880    reduced_to: 59  - symbol: Ta # 60    coordinates: [  0.000000000000000,  0.897830940000000,  0.571872040000000 ]    mass: 180.947880    reduced_to: 60  - symbol: Ta # 61    coordinates: [  0.396226720000000,  0.553628580000000,  0.607039670000000 ]    mass: 180.947880    reduced_to: 61  - symbol: Ta # 62    coordinates: [  0.103773280000000,  0.446371420000000,  0.107039670000000 ]    mass: 180.947880    reduced_to: 62  - symbol: Ta # 63    coordinates: [  0.103773280000000,  0.553628580000000,  0.892960330000000 ]    mass: 180.947880    reduced_to: 63  - symbol: Ta # 64    coordinates: [  0.396226720000000,  0.446371420000000,  0.392960330000000 ]    mass: 180.947880    reduced_to: 64  - symbol: Ta # 65    coordinates: [  0.603773280000000,  0.446371420000000,  0.392960330000000 ]    mass: 180.947880    reduced_to: 65  - symbol: Ta # 66    coordinates: [  0.896226720000000,  0.553628580000000,  0.892960330000000 ]    mass: 180.947880    reduced_to: 66  - symbol: Ta # 67    coordinates: [  0.896226720000000,  0.446371420000000,  0.107039670000000 ]    mass: 180.947880    reduced_to: 67  - symbol: Ta # 68    coordinates: [  0.603773280000000,  0.553628580000000,  0.607039670000000 ]    mass: 180.947880    reduced_to: 68  - symbol: Ta # 69    coordinates: [  0.500000000000000,  0.602169060000000,  0.428127960000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 70    coordinates: [  0.500000000000000,  0.897830940000000,  0.928127960000000 ]    mass: 180.947880    reduced_to: 58  - symbol: Ta # 71    coordinates: [  0.500000000000000,  0.102169060000000,  0.071872040000000 ]    mass: 180.947880    reduced_to: 59  - symbol: Ta # 72    coordinates: [  0.500000000000000,  0.397830940000000,  0.571872040000000 ]    mass: 180.947880    reduced_to: 60  - symbol: Ta # 73    coordinates: [  0.896226720000000,  0.053628580000000,  0.607039670000000 ]    mass: 180.947880    reduced_to: 61  - symbol: Ta # 74    coordinates: [  0.603773280000000,  0.946371420000000,  0.107039670000000 ]    mass: 180.947880    reduced_to: 62  - symbol: Ta # 75    coordinates: [  0.603773280000000,  0.053628580000000,  0.892960330000000 ]    mass: 180.947880    reduced_to: 63  - symbol: Ta # 76    coordinates: [  0.896226720000000,  0.946371420000000,  0.392960330000000 ]    mass: 180.947880    reduced_to: 64  - symbol: Ta # 77    coordinates: [  0.103773280000000,  0.946371420000000,  0.392960330000000 ]    mass: 180.947880    reduced_to: 65  - symbol: Ta # 78    coordinates: [  0.396226720000000,  0.053628580000000,  0.892960330000000 ]    mass: 180.947880    reduced_to: 66  - symbol: Ta # 79    coordinates: [  0.396226720000000,  0.946371420000000,  0.107039670000000 ]    mass: 180.947880    reduced_to: 67  - symbol: Ta # 80    coordinates: [  0.103773280000000,  0.053628580000000,  0.607039670000000 ]    mass: 180.947880    reduced_to: 68supercell:  lattice:  - [    14.988803290000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.719826790000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.456237860000000 ] # c  points:  - symbol: I  # 1    coordinates: [  0.250000000000000,  0.638563270000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 2    coordinates: [  0.250000000000000,  0.361436730000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 2  - symbol: I  # 3    coordinates: [  0.750000000000000,  0.361436730000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 4    coordinates: [  0.750000000000000,  0.638563270000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.876338110000000,  0.224931920000000,  0.514576660000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.123661890000000,  0.275068080000000,  0.014576660000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.123661890000000,  0.724931920000000,  0.985423340000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.876338110000000,  0.775068080000000,  0.485423340000000 ]    mass: 126.904470    reduced_to: 8  - 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