# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ffb29e44-f203-4b92-a206-ed1a900611b8/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 Rb2NbAgS4 / Fddd (70) / materials id 14636](https://mdr.nims.go.jp/datasets/fbc800a0-c666-471e-aad8-a9ed76ef52bb)

## 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: "Fddd"  number: 70  Hall_symbol: "F 2 2 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     6.766082185000000,    11.696651429999999 ] # a  - [     2.921364510000000,     0.000000000000000,    11.696651429999999 ] # b  - [     2.921364510000000,     6.766082185000000,     0.000000000000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.377958390000000,  0.735671130000000,  0.823438350000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.062932130000000,  0.823438350000000,  0.735671130000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.823438350000000,  0.062932130000000,  0.377958390000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.735671130000000,  0.377958390000000,  0.062932130000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.872041610000000,  0.514328870000000,  0.426561650000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.514328870000000,  0.872041610000000,  0.187067870000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.426561650000000,  0.187067870000000,  0.872041610000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.187067870000000,  0.426561650000000,  0.514328870000000 ]    mass: 32.065000  - symbol: Rb # 9    coordinates: [  0.430079920000000,  0.430079920000000,  0.069920080000000 ]    mass: 85.467800  - symbol: Rb # 10    coordinates: [  0.819920080000000,  0.819920080000000,  0.180079920000000 ]    mass: 85.467800  - symbol: Rb # 11    coordinates: [  0.069920080000000,  0.069920080000000,  0.430079920000000 ]    mass: 85.467800  - symbol: Rb # 12    coordinates: [  0.180079920000000,  0.180079920000000,  0.819920080000000 ]    mass: 85.467800  - symbol: Nb # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 14    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 92.906380  - symbol: Ag # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Ag # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [    -0.171152897315097,     0.073898008674572,     0.042747277115362 ] # a*  - [     0.171152897315097,    -0.073898008674572,     0.042747277115362 ] # b*  - [     0.171152897315097,     0.073898008674572,    -0.042747277115362 ] # c*unit_cell:  lattice:  - [     5.842729020000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.532164370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.393302859999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.779554740000000,  0.600698370000000,  0.556814760000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.779554740000000,  0.399301630000000,  0.443185240000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.220445260000000,  0.600698370000000,  0.443185240000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.220445260000000,  0.399301630000000,  0.556814760000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.470445260000000,  0.649301630000000,  0.693185240000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.029554740000000,  0.850698370000000,  0.693185240000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.029554740000000,  0.649301630000000,  0.806814760000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.470445260000000,  0.850698370000000,  0.806814760000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.779554740000000,  0.100698370000000,  0.056814760000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.779554740000000,  0.899301630000000,  0.943185240000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.220445260000000,  0.100698370000000,  0.943185240000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.220445260000000,  0.899301630000000,  0.056814760000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.470445260000000,  0.149301630000000,  0.193185240000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 14    coordinates: [  0.029554740000000,  0.350698370000000,  0.193185240000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 15    coordinates: [  0.029554740000000,  0.149301630000000,  0.306814760000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 16    coordinates: [  0.470445260000000,  0.350698370000000,  0.306814760000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.279554740000000,  0.600698370000000,  0.056814760000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.279554740000000,  0.399301630000000,  0.943185240000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 19    coordinates: [  0.720445260000000,  0.600698370000000,  0.943185240000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 20    coordinates: [  0.720445260000000,  0.399301630000000,  0.056814760000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 21    coordinates: [  0.970445260000000,  0.649301630000000,  0.193185240000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.529554740000000,  0.850698370000000,  0.193185240000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 23    coordinates: [  0.529554740000000,  0.649301630000000,  0.306814760000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 24    coordinates: [  0.970445260000000,  0.850698370000000,  0.306814760000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 25    coordinates: [  0.279554740000000,  0.100698370000000,  0.556814760000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.279554740000000,  0.899301630000000,  0.443185240000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 27    coordinates: [  0.720445260000000,  0.100698370000000,  0.443185240000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.720445260000000,  0.899301630000000,  0.556814760000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.970445260000000,  0.149301630000000,  0.693185240000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.529554740000000,  0.350698370000000,  0.693185240000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 31    coordinates: [  0.529554740000000,  0.149301630000000,  0.806814760000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.970445260000000,  0.350698370000000,  0.806814760000000 ]    mass: 32.065000    reduced_to: 8  - symbol: Rb # 33    coordinates: [  0.750000000000000,  0.750000000000000,  0.430079920000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.819920080000000 ]    mass: 85.467800    reduced_to: 34  - symbol: Rb # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.569920080000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.680079920000000 ]    mass: 85.467800    reduced_to: 36  - symbol: Rb # 37    coordinates: [  0.750000000000000,  0.250000000000000,  0.930079920000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.319920080000000 ]    mass: 85.467800    reduced_to: 34  - symbol: Rb # 39    coordinates: [  0.250000000000000,  0.250000000000000,  0.069920080000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.180079920000000 ]    mass: 85.467800    reduced_to: 36  - symbol: Rb # 41    coordinates: [  0.250000000000000,  0.750000000000000,  0.930079920000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 42    coordinates: [  0.000000000000000,  0.500000000000000,  0.319920080000000 ]    mass: 85.467800    reduced_to: 34  - symbol: Rb # 43    coordinates: [  0.750000000000000,  0.750000000000000,  0.069920080000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.180079920000000 ]    mass: 85.467800    reduced_to: 36  - symbol: Rb # 45    coordinates: [  0.250000000000000,  0.250000000000000,  0.430079920000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.819920080000000 ]    mass: 85.467800    reduced_to: 34  - symbol: Rb # 47    coordinates: [  0.750000000000000,  0.250000000000000,  0.569920080000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 48    coordinates: [  0.500000000000000,  0.000000000000000,  0.680079920000000 ]    mass: 85.467800    reduced_to: 36  - symbol: Nb # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 50    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 50  - symbol: Nb # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 52    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 50  - symbol: Nb # 53    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 54    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 50  - symbol: Nb # 55    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 56    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 50  - symbol: Ag # 57    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 57  - symbol: Ag # 58    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 58  - symbol: Ag # 59    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 57  - symbol: Ag # 60    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 58  - symbol: Ag # 61    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 57  - symbol: Ag # 62    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 58  - symbol: Ag # 63    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 57  - symbol: Ag # 64    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 58supercell:  lattice:  - [    11.685458040000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.532164370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.393302859999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.389777370000000,  0.600698370000000,  0.556814760000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.889777370000000,  0.600698370000000,  0.556814760000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.389777370000000,  0.399301630000000,  0.443185240000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.889777370000000,  0.399301630000000,  0.443185240000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 5    coordinates: [  0.110222630000000,  0.600698370000000,  0.443185240000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.610222630000000,  0.600698370000000,  0.443185240000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.110222630000000,  0.399301630000000,  0.556814760000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.610222630000000,  0.399301630000000,  0.556814760000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 9    coordinates: [  0.235222630000000,  0.649301630000000,  0.693185240000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.735222630000000,  0.649301630000000,  0.693185240000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.014777370000000,  0.850698370000000,  0.693185240000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.514777370000000,  0.850698370000000,  0.693185240000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 13    coordinates: [  0.014777370000000,  0.649301630000000,  0.806814760000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.514777370000000,  0.649301630000000,  0.806814760000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.235222630000000,  0.850698370000000,  0.806814760000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.735222630000000,  0.850698370000000,  0.806814760000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 17    coordinates: [  0.389777370000000,  0.100698370000000,  0.056814760000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.889777370000000,  0.100698370000000,  0.056814760000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 19    coordinates: [  0.389777370000000,  0.899301630000000,  0.943185240000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 20    coordinates: [  0.889777370000000,  0.899301630000000,  0.943185240000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 21    coordinates: [  0.110222630000000,  0.100698370000000,  0.943185240000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.610222630000000,  0.100698370000000,  0.943185240000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 23    coordinates: [  0.110222630000000,  0.899301630000000,  0.056814760000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 24    coordinates: [  0.610222630000000,  0.899301630000000,  0.056814760000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 25    coordinates: [  0.235222630000000,  0.149301630000000,  0.193185240000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 26    coordinates: [  0.735222630000000,  0.149301630000000,  0.193185240000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 27    coordinates: [  0.014777370000000,  0.350698370000000,  0.193185240000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 28    coordinates: [  0.514777370000000,  0.350698370000000,  0.193185240000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 29    coordinates: [  0.014777370000000,  0.149301630000000,  0.306814760000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 30    coordinates: [  0.514777370000000,  0.149301630000000,  0.306814760000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 31    coordinates: [  0.235222630000000,  0.350698370000000,  0.306814760000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 32    coordinates: [  0.735222630000000,  0.350698370000000,  0.306814760000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 33    coordinates: [  0.139777370000000,  0.600698370000000,  0.056814760000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 34    coordinates: [  0.639777370000000,  0.600698370000000,  0.056814760000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 35    coordinates: [  0.139777370000000,  0.399301630000000,  0.943185240000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 36    coordinates: [  0.639777370000000,  0.399301630000000,  0.943185240000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 37    coordinates: [  0.360222630000000,  0.600698370000000,  0.943185240000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 38    coordinates: [  0.860222630000000,  0.600698370000000,  0.943185240000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 39    coordinates: [  0.360222630000000,  0.399301630000000,  0.056814760000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 40    coordinates: [  0.860222630000000,  0.399301630000000,  0.056814760000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 41    coordinates: [  0.485222630000000,  0.649301630000000,  0.193185240000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 42    coordinates: [  0.985222630000000,  0.649301630000000,  0.193185240000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 43    coordinates: [  0.264777370000000,  0.850698370000000,  0.193185240000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 44    coordinates: [  0.764777370000000,  0.850698370000000,  0.193185240000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 45    coordinates: [  0.264777370000000,  0.649301630000000,  0.306814760000000 ]    mass: 32.065000    reduced_to: 13  - 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