# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fe9a07bb-85ce-403e-aa1d-70fa76215d14/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 K3NbSe4 / Pnma (62) / materials id 17283](https://mdr.nims.go.jp/datasets/f600847f-fda0-4d25-b895-a8b6a56ed6bd)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.610099330000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.004396820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.694828690000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.369655360000000,  0.750000000000000,  0.586786950000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.130344640000000,  0.250000000000000,  0.086786950000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.630344640000000,  0.250000000000000,  0.413213050000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.869655360000000,  0.750000000000000,  0.913213050000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.943114600000000,  0.453250850000000,  0.706329810000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.443114600000000,  0.046749150000000,  0.793670190000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.556885400000000,  0.546749150000000,  0.206329810000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.056885400000000,  0.953250850000000,  0.293670190000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.056885400000000,  0.546749150000000,  0.293670190000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.556885400000000,  0.953250850000000,  0.206329810000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.443114600000000,  0.453250850000000,  0.793670190000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.943114600000000,  0.046749150000000,  0.706329810000000 ]    mass: 39.098300  - symbol: Se # 13    coordinates: [  0.337564970000000,  0.430346260000000,  0.447512910000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.662435030000000,  0.930346260000000,  0.552487090000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.837564970000000,  0.069653740000000,  0.052487090000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.162435030000000,  0.569653740000000,  0.947512910000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.014396690000000,  0.750000000000000,  0.586038400000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.514396690000000,  0.750000000000000,  0.913961600000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.485603310000000,  0.250000000000000,  0.086038400000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.985603310000000,  0.250000000000000,  0.413961600000000 ]    mass: 78.960000  - symbol: Se # 21    coordinates: [  0.808361650000000,  0.750000000000000,  0.238922920000000 ]    mass: 78.960000  - symbol: Se # 22    coordinates: [  0.308361650000000,  0.750000000000000,  0.261077080000000 ]    mass: 78.960000  - symbol: Se # 23    coordinates: [  0.691638350000000,  0.250000000000000,  0.738922920000000 ]    mass: 78.960000  - symbol: Se # 24    coordinates: [  0.191638350000000,  0.250000000000000,  0.761077080000000 ]    mass: 78.960000  - symbol: Se # 25    coordinates: [  0.662435030000000,  0.569653740000000,  0.552487090000000 ]    mass: 78.960000  - symbol: Se # 26    coordinates: [  0.162435030000000,  0.930346260000000,  0.947512910000000 ]    mass: 78.960000  - symbol: Se # 27    coordinates: [  0.837564970000000,  0.430346260000000,  0.052487090000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.337564970000000,  0.069653740000000,  0.447512910000000 ]    mass: 78.960000  - symbol: Nb # 29    coordinates: [  0.214996360000000,  0.250000000000000,  0.514663430000000 ]    mass: 92.906380  - symbol: Nb # 30    coordinates: [  0.714996360000000,  0.250000000000000,  0.985336570000000 ]    mass: 92.906380  - symbol: Nb # 31    coordinates: [  0.285003640000000,  0.750000000000000,  0.014663430000000 ]    mass: 92.906380  - symbol: Nb # 32    coordinates: [  0.785003640000000,  0.750000000000000,  0.485336570000000 ]    mass: 92.906380  reciprocal_lattice: # without 2pi  - [     0.104057197086224,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.090872768072353,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.103147774135656 ] # c*unit_cell:  lattice:  - [     9.610099330000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.004396820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.694828690000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.369655360000000,  0.750000000000000,  0.586786950000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.130344640000000,  0.250000000000000,  0.086786950000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.630344640000000,  0.250000000000000,  0.413213050000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.869655360000000,  0.750000000000000,  0.913213050000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.943114600000000,  0.453250850000000,  0.706329810000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.443114600000000,  0.046749150000000,  0.793670190000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.556885400000000,  0.546749150000000,  0.206329810000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.056885400000000,  0.953250850000000,  0.293670190000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.056885400000000,  0.546749150000000,  0.293670190000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.556885400000000,  0.953250850000000,  0.206329810000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.443114600000000,  0.453250850000000,  0.793670190000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.943114600000000,  0.046749150000000,  0.706329810000000 ]    mass: 39.098300    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.337564970000000,  0.430346260000000,  0.447512910000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.662435030000000,  0.930346260000000,  0.552487090000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.837564970000000,  0.069653740000000,  0.052487090000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.162435030000000,  0.569653740000000,  0.947512910000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.014396690000000,  0.750000000000000,  0.586038400000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.514396690000000,  0.750000000000000,  0.913961600000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.485603310000000,  0.250000000000000,  0.086038400000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.985603310000000,  0.250000000000000,  0.413961600000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.808361650000000,  0.750000000000000,  0.238922920000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.308361650000000,  0.750000000000000,  0.261077080000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.691638350000000,  0.250000000000000,  0.738922920000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.191638350000000,  0.250000000000000,  0.761077080000000 ]    mass: 78.960000    reduced_to: 24  - symbol: Se # 25    coordinates: [  0.662435030000000,  0.569653740000000,  0.552487090000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.162435030000000,  0.930346260000000,  0.947512910000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.837564970000000,  0.430346260000000,  0.052487090000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.337564970000000,  0.069653740000000,  0.447512910000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Nb # 29    coordinates: [  0.214996360000000,  0.250000000000000,  0.514663430000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 30    coordinates: [  0.714996360000000,  0.250000000000000,  0.985336570000000 ]    mass: 92.906380    reduced_to: 30  - symbol: Nb # 31    coordinates: [  0.285003640000000,  0.750000000000000,  0.014663430000000 ]    mass: 92.906380    reduced_to: 31  - symbol: Nb # 32    coordinates: [  0.785003640000000,  0.750000000000000,  0.485336570000000 ]    mass: 92.906380    reduced_to: 32supercell:  lattice:  - [    19.220198660000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.004396820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.389657379999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.184827680000000,  0.750000000000000,  0.293393475000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.684827680000000,  0.750000000000000,  0.293393475000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.184827680000000,  0.750000000000000,  0.793393475000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.684827680000000,  0.750000000000000,  0.793393475000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.065172320000000,  0.250000000000000,  0.043393475000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.565172320000000,  0.250000000000000,  0.043393475000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.065172320000000,  0.250000000000000,  0.543393475000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 8    coordinates: [  0.565172320000000,  0.250000000000000,  0.543393475000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 9    coordinates: [  0.315172320000000,  0.250000000000000,  0.206606525000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.815172320000000,  0.250000000000000,  0.206606525000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.315172320000000,  0.250000000000000,  0.706606525000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 12    coordinates: [  0.815172320000000,  0.250000000000000,  0.706606525000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 13    coordinates: [  0.434827680000000,  0.750000000000000,  0.456606525000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.934827680000000,  0.750000000000000,  0.456606525000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.434827680000000,  0.750000000000000,  0.956606525000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 16    coordinates: [  0.934827680000000,  0.750000000000000,  0.956606525000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 17    coordinates: [  0.471557300000000,  0.453250850000000,  0.353164905000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.971557300000000,  0.453250850000000,  0.353164905000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 19    coordinates: [  0.471557300000000,  0.453250850000000,  0.853164905000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 20    coordinates: [  0.971557300000000,  0.453250850000000,  0.853164905000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 21    coordinates: [  0.221557300000000,  0.046749150000000,  0.396835095000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 22    coordinates: [  0.721557300000000,  0.046749150000000,  0.396835095000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 23    coordinates: [  0.221557300000000,  0.046749150000000,  0.896835095000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 24    coordinates: [  0.721557300000000,  0.046749150000000,  0.896835095000000 ]    mass: 39.098300    reduced_to: 21  - symbol: K  # 25    coordinates: [  0.278442700000000,  0.546749150000000,  0.103164905000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.778442700000000,  0.546749150000000,  0.103164905000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 27    coordinates: [  0.278442700000000,  0.546749150000000,  0.603164905000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 28    coordinates: [  0.778442700000000,  0.546749150000000,  0.603164905000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 29    coordinates: [  0.028442700000000,  0.953250850000000,  0.146835095000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.528442700000000,  0.953250850000000,  0.146835095000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 31    coordinates: [  0.028442700000000,  0.953250850000000,  0.646835095000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 32    coordinates: [  0.528442700000000,  0.953250850000000,  0.646835095000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 33    coordinates: [  0.028442700000000,  0.546749150000000,  0.146835095000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.528442700000000,  0.546749150000000,  0.146835095000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 35    coordinates: [  0.028442700000000,  0.546749150000000,  0.646835095000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 36    coordinates: [  0.528442700000000,  0.546749150000000,  0.646835095000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 37    coordinates: [  0.278442700000000,  0.953250850000000,  0.103164905000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.778442700000000,  0.953250850000000,  0.103164905000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 39    coordinates: [  0.278442700000000,  0.953250850000000,  0.603164905000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 40    coordinates: [  0.778442700000000,  0.953250850000000,  0.603164905000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 41    coordinates: [  0.221557300000000,  0.453250850000000,  0.396835095000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 42    coordinates: [  0.721557300000000,  0.453250850000000,  0.396835095000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 43    coordinates: [  0.221557300000000,  0.453250850000000,  0.896835095000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 44    coordinates: [  0.721557300000000,  0.453250850000000,  0.896835095000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 45    coordinates: [  0.471557300000000,  0.046749150000000,  0.353164905000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 46    coordinates: [  0.971557300000000,  0.046749150000000,  0.353164905000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 47    coordinates: [  0.471557300000000,  0.046749150000000,  0.853164905000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 48    coordinates: [  0.971557300000000,  0.046749150000000,  0.853164905000000 ]    mass: 39.098300    reduced_to: 45  - symbol: Se # 49    coordinates: [  0.168782485000000,  0.430346260000000,  0.223756455000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.668782485000000,  0.430346260000000,  0.223756455000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 51    coordinates: [  0.168782485000000,  0.430346260000000,  0.723756455000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 52    coordinates: [  0.668782485000000,  0.430346260000000,  0.723756455000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 53    coordinates: [  0.331217515000000,  0.930346260000000,  0.276243545000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 54    coordinates: [  0.831217515000000,  0.930346260000000,  0.276243545000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 55    coordinates: [  0.331217515000000,  0.930346260000000,  0.776243545000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 56    coordinates: [  0.831217515000000,  0.930346260000000,  0.776243545000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 57    coordinates: [  0.418782485000000,  0.069653740000000,  0.026243545000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 58    coordinates: [  0.918782485000000,  0.069653740000000,  0.026243545000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 59    coordinates: [  0.418782485000000,  0.069653740000000,  0.526243545000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 60    coordinates: [  0.918782485000000,  0.069653740000000,  0.526243545000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 61    coordinates: [  0.081217515000000,  0.569653740000000,  0.473756455000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 62    coordinates: [  0.581217515000000,  0.569653740000000,  0.473756455000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 63    coordinates: [  0.081217515000000,  0.569653740000000,  0.973756455000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 64    coordinates: [  0.581217515000000,  0.569653740000000,  0.973756455000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 65    coordinates: [  0.007198345000000,  0.750000000000000,  0.293019200000000 ]    mass: 78.960000    reduced_to: 65  - 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