# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d6203a67-64a2-40d4-a8a1-ea815ba774bf/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 Nb3Sb2Te5 / I-43m (217) / materials id 569571](https://mdr.nims.go.jp/datasets/3534eb40-e207-4c73-bd0b-26676175ce32)

## 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-43m"  number: 217  Hall_symbol: "I -4 2 3"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:  - [    -4.890817580000000,     4.890817580000000,     4.890817580000000 ] # a  - [     4.890817580000000,    -4.890817580000000,     4.890817580000000 ] # b  - [     4.890817580000000,     4.890817580000000,    -4.890817580000000 ] # c  points:  - symbol: Nb # 1    coordinates: [  0.342791270000000,  0.342791270000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 2    coordinates: [  0.657208730000000,  0.000000000000000,  0.657208730000000 ]    mass: 92.906380  - symbol: Nb # 3    coordinates: [  0.342791270000000,  0.000000000000000,  0.342791270000000 ]    mass: 92.906380  - symbol: Nb # 4    coordinates: [  0.000000000000000,  0.657208730000000,  0.657208730000000 ]    mass: 92.906380  - symbol: Nb # 5    coordinates: [  0.000000000000000,  0.342791270000000,  0.342791270000000 ]    mass: 92.906380  - symbol: Nb # 6    coordinates: [  0.657208730000000,  0.657208730000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Sb # 7    coordinates: [  0.667296860000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 8    coordinates: [  0.332703140000000,  0.332703140000000,  0.332703140000000 ]    mass: 121.760000  - symbol: Sb # 9    coordinates: [  0.000000000000000,  0.667296860000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Sb # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.667296860000000 ]    mass: 121.760000  - symbol: Te # 11    coordinates: [  0.000000000000000,  0.325272980000000,  0.000000000000000 ]    mass: 127.600000  - symbol: Te # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 127.600000  - symbol: Te # 13    coordinates: [  0.674727020000000,  0.674727020000000,  0.674727020000000 ]    mass: 127.600000  - symbol: Te # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 15    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 127.600000  - symbol: Te # 16    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 17    coordinates: [  0.325272980000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000  - symbol: Te # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.325272980000000 ]    mass: 127.600000  - symbol: Te # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 127.600000  - symbol: Te # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.102232396081311,     0.102232396081311 ] # a*  - [     0.102232396081311,     0.000000000000000,     0.102232396081311 ] # b*  - [     0.102232396081311,     0.102232396081311,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.781635160000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.781635160000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.781635160000000 ] # c  points:  - symbol: Nb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.342791270000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 2    coordinates: [  0.500000000000000,  0.157208730000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 2  - symbol: Nb # 3    coordinates: [  0.000000000000000,  0.342791270000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 4    coordinates: [  0.657208730000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 4  - symbol: Nb # 5    coordinates: [  0.342791270000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.657208730000000 ]    mass: 92.906380    reduced_to: 6  - symbol: Nb # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.842791270000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 8    coordinates: [  0.000000000000000,  0.657208730000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 2  - symbol: Nb # 9    coordinates: [  0.500000000000000,  0.842791270000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 10    coordinates: [  0.157208730000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 4  - symbol: Nb # 11    coordinates: [  0.842791270000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.157208730000000 ]    mass: 92.906380    reduced_to: 6  - symbol: Sb # 13    coordinates: [  0.666351570000000,  0.333648430000000,  0.333648430000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.666351570000000,  0.666351570000000,  0.666351570000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 15    coordinates: [  0.833648430000000,  0.166351570000000,  0.833648430000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.833648430000000,  0.833648430000000,  0.166351570000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 17    coordinates: [  0.166351570000000,  0.833648430000000,  0.833648430000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 18    coordinates: [  0.166351570000000,  0.166351570000000,  0.166351570000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 19    coordinates: [  0.333648430000000,  0.666351570000000,  0.333648430000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 20    coordinates: [  0.333648430000000,  0.333648430000000,  0.666351570000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Te # 21    coordinates: [  0.662636490000000,  0.337363510000000,  0.662636490000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 23    coordinates: [  0.837363510000000,  0.837363510000000,  0.837363510000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 24  - symbol: Te # 25    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 26  - symbol: Te # 27    coordinates: [  0.837363510000000,  0.162636490000000,  0.162636490000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 28    coordinates: [  0.662636490000000,  0.662636490000000,  0.337363510000000 ]    mass: 127.600000    reduced_to: 28  - symbol: Te # 29    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 30    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 30  - symbol: Te # 31    coordinates: [  0.162636490000000,  0.837363510000000,  0.162636490000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 32    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 33    coordinates: [  0.337363510000000,  0.337363510000000,  0.337363510000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 24  - symbol: Te # 35    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 26  - symbol: Te # 37    coordinates: [  0.337363510000000,  0.662636490000000,  0.662636490000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 38    coordinates: [  0.162636490000000,  0.162636490000000,  0.837363510000000 ]    mass: 127.600000    reduced_to: 28  - symbol: Te # 39    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 40    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 30supercell:  lattice:  - [     9.781635160000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.781635160000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.781635160000000 ] # c  points:  - symbol: Nb # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.342791270000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 2    coordinates: [  0.500000000000000,  0.157208730000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 2  - symbol: Nb # 3    coordinates: [  0.000000000000000,  0.342791270000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 4    coordinates: [  0.657208730000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 4  - symbol: Nb # 5    coordinates: [  0.342791270000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.657208730000000 ]    mass: 92.906380    reduced_to: 6  - symbol: Nb # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.842791270000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 8    coordinates: [  0.000000000000000,  0.657208730000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 2  - symbol: Nb # 9    coordinates: [  0.500000000000000,  0.842791270000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 10    coordinates: [  0.157208730000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 4  - symbol: Nb # 11    coordinates: [  0.842791270000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.157208730000000 ]    mass: 92.906380    reduced_to: 6  - symbol: Sb # 13    coordinates: [  0.666351570000000,  0.333648430000000,  0.333648430000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 14    coordinates: [  0.666351570000000,  0.666351570000000,  0.666351570000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 15    coordinates: [  0.833648430000000,  0.166351570000000,  0.833648430000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.833648430000000,  0.833648430000000,  0.166351570000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Sb # 17    coordinates: [  0.166351570000000,  0.833648430000000,  0.833648430000000 ]    mass: 121.760000    reduced_to: 13  - symbol: Sb # 18    coordinates: [  0.166351570000000,  0.166351570000000,  0.166351570000000 ]    mass: 121.760000    reduced_to: 14  - symbol: Sb # 19    coordinates: [  0.333648430000000,  0.666351570000000,  0.333648430000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 20    coordinates: [  0.333648430000000,  0.333648430000000,  0.666351570000000 ]    mass: 121.760000    reduced_to: 16  - symbol: Te # 21    coordinates: [  0.662636490000000,  0.337363510000000,  0.662636490000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 23    coordinates: [  0.837363510000000,  0.837363510000000,  0.837363510000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 24  - symbol: Te # 25    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 26  - symbol: Te # 27    coordinates: [  0.837363510000000,  0.162636490000000,  0.162636490000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 28    coordinates: [  0.662636490000000,  0.662636490000000,  0.337363510000000 ]    mass: 127.600000    reduced_to: 28  - symbol: Te # 29    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 30    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 30  - symbol: Te # 31    coordinates: [  0.162636490000000,  0.837363510000000,  0.162636490000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 32    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 33    coordinates: [  0.337363510000000,  0.337363510000000,  0.337363510000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 24  - symbol: Te # 35    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 26  - symbol: Te # 37    coordinates: [  0.337363510000000,  0.662636490000000,  0.662636490000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 38    coordinates: [  0.162636490000000,  0.162636490000000,  0.837363510000000 ]    mass: 127.600000    reduced_to: 28  - symbol: Te # 39    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 40    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 30displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1558497900000000,  0.0052362300000000,  0.0001232800000000 ]  - 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