# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f4a3f722-3448-45f5-aa53-896c5495656c/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 NaS2 / I-42d (122) / materials id 12180](https://mdr.nims.go.jp/datasets/7317066a-0aff-4417-b2df-30a9cf406a57)

## 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-42d"  number: 122  Hall_symbol: "I -4 2bw"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:  - [    -4.741502390000000,     4.741502390000000,     5.837741765000000 ] # a  - [     4.741502390000000,    -4.741502390000000,     5.837741765000000 ] # b  - [     4.741502390000000,     4.741502390000000,    -5.837741765000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.921867170000000,  0.421867170000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.578132830000000,  0.078132830000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.828132830000000,  0.828132830000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.171867170000000,  0.171867170000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 5    coordinates: [  0.151084790000000,  0.125000000000000,  0.526084790000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.875000000000000,  0.401084790000000,  0.026084790000000 ]    mass: 22.989769  - symbol: Na # 7    coordinates: [  0.375000000000000,  0.848915210000000,  0.973915210000000 ]    mass: 22.989769  - symbol: Na # 8    coordinates: [  0.598915210000000,  0.625000000000000,  0.473915210000000 ]    mass: 22.989769  - symbol: S  # 9    coordinates: [  0.076425540000000,  0.290838870000000,  0.278326430000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.709161130000000,  0.987487560000000,  0.785586670000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.201900890000000,  0.923574460000000,  0.214413330000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.673574460000000,  0.451900890000000,  0.714413330000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.737487560000000,  0.959161130000000,  0.285586670000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.012512440000000,  0.798099110000000,  0.721673570000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.548099110000000,  0.262512440000000,  0.221673570000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.040838870000000,  0.326425540000000,  0.778326430000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.291958100000000,  0.532798220000000,  0.530479600000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.467201780000000,  0.997681380000000,  0.759159880000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.238521500000000,  0.708041900000000,  0.240840120000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.458041900000000,  0.488521500000000,  0.740840120000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.747681380000000,  0.717201780000000,  0.259159880000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.002318620000000,  0.761478500000000,  0.469520400000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.511478500000000,  0.252318620000000,  0.969520400000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.282798220000000,  0.541958100000000,  0.030479600000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.105451808071323,     0.085649557676178 ] # a*  - [     0.105451808071323,     0.000000000000000,     0.085649557676178 ] # b*  - [     0.105451808071323,     0.105451808071323,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.483004780000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.483004780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.675483529999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.921867170000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.578132830000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.328132830000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.671867170000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.750000000000000,  0.776084790000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.276084790000000,  0.750000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.223915210000000,  0.750000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.750000000000000,  0.723915210000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Na # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.421867170000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.078132830000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.828132830000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.171867170000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 13    coordinates: [  0.250000000000000,  0.276084790000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 14    coordinates: [  0.776084790000000,  0.250000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 15    coordinates: [  0.723915210000000,  0.250000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 16    coordinates: [  0.250000000000000,  0.223915210000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.746369880000000,  0.531956550000000,  0.544468990000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.031956550000000,  0.753630120000000,  0.955531010000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.468043450000000,  0.746369880000000,  0.455531010000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.746369880000000,  0.968043450000000,  0.705531010000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.253630120000000,  0.031956550000000,  0.705531010000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.753630120000000,  0.968043450000000,  0.044468990000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.968043450000000,  0.253630120000000,  0.294468990000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.031956550000000,  0.746369880000000,  0.294468990000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.885659860000000,  0.644819740000000,  0.647138360000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.644819740000000,  0.114340140000000,  0.352861640000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.855180260000000,  0.385659860000000,  0.852861640000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.885659860000000,  0.855180260000000,  0.602861640000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.114340140000000,  0.144819740000000,  0.602861640000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.614340140000000,  0.855180260000000,  0.147138360000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.855180260000000,  0.114340140000000,  0.397138360000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.144819740000000,  0.885659860000000,  0.397138360000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.246369880000000,  0.031956550000000,  0.044468990000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 34    coordinates: [  0.531956550000000,  0.253630120000000,  0.455531010000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 35    coordinates: [  0.968043450000000,  0.246369880000000,  0.955531010000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 36    coordinates: [  0.246369880000000,  0.468043450000000,  0.205531010000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 37    coordinates: [  0.753630120000000,  0.531956550000000,  0.205531010000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 38    coordinates: [  0.253630120000000,  0.468043450000000,  0.544468990000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 39    coordinates: [  0.468043450000000,  0.753630120000000,  0.794468990000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 40    coordinates: [  0.531956550000000,  0.246369880000000,  0.794468990000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 41    coordinates: [  0.385659860000000,  0.144819740000000,  0.147138360000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 42    coordinates: [  0.144819740000000,  0.614340140000000,  0.852861640000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 43    coordinates: [  0.355180260000000,  0.885659860000000,  0.352861640000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 44    coordinates: [  0.385659860000000,  0.355180260000000,  0.102861640000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 45    coordinates: [  0.614340140000000,  0.644819740000000,  0.102861640000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 46    coordinates: [  0.114340140000000,  0.355180260000000,  0.647138360000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 47    coordinates: [  0.355180260000000,  0.614340140000000,  0.897138360000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 48    coordinates: [  0.644819740000000,  0.385659860000000,  0.897138360000000 ]    mass: 32.065000    reduced_to: 32supercell:  lattice:  - [     9.483004780000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.483004780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.675483529999999 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.921867170000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.578132830000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.328132830000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.671867170000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.750000000000000,  0.776084790000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.276084790000000,  0.750000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.223915210000000,  0.750000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.750000000000000,  0.723915210000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Na # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.421867170000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.078132830000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.828132830000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.171867170000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 13    coordinates: [  0.250000000000000,  0.276084790000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 14    coordinates: [  0.776084790000000,  0.250000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 15    coordinates: [  0.723915210000000,  0.250000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 16    coordinates: [  0.250000000000000,  0.223915210000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.746369880000000,  0.531956550000000,  0.544468990000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.031956550000000,  0.753630120000000,  0.955531010000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.468043450000000,  0.746369880000000,  0.455531010000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.746369880000000,  0.968043450000000,  0.705531010000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.253630120000000,  0.031956550000000,  0.705531010000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.753630120000000,  0.968043450000000,  0.044468990000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.968043450000000,  0.253630120000000,  0.294468990000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.031956550000000,  0.746369880000000,  0.294468990000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.885659860000000,  0.644819740000000,  0.647138360000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.644819740000000,  0.114340140000000,  0.352861640000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.855180260000000,  0.385659860000000,  0.852861640000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.885659860000000,  0.855180260000000,  0.602861640000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.114340140000000,  0.144819740000000,  0.602861640000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.614340140000000,  0.855180260000000,  0.147138360000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.855180260000000,  0.114340140000000,  0.397138360000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.144819740000000,  0.885659860000000,  0.397138360000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.246369880000000,  0.031956550000000,  0.044468990000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 34    coordinates: [  0.531956550000000,  0.253630120000000,  0.455531010000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 35    coordinates: [  0.968043450000000,  0.246369880000000,  0.955531010000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 36    coordinates: [  0.246369880000000,  0.468043450000000,  0.205531010000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 37    coordinates: [  0.753630120000000,  0.531956550000000,  0.205531010000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 38    coordinates: [  0.253630120000000,  0.468043450000000,  0.544468990000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 39    coordinates: [  0.468043450000000,  0.753630120000000,  0.794468990000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 40    coordinates: [  0.531956550000000,  0.246369880000000,  0.794468990000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 41    coordinates: [  0.385659860000000,  0.144819740000000,  0.147138360000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 42    coordinates: [  0.144819740000000,  0.614340140000000,  0.852861640000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 43    coordinates: [  0.355180260000000,  0.885659860000000,  0.352861640000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 44    coordinates: [  0.385659860000000,  0.355180260000000,  0.102861640000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 45    coordinates: [  0.614340140000000,  0.644819740000000,  0.102861640000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 46    coordinates: [  0.114340140000000,  0.355180260000000,  0.647138360000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 47    coordinates: [  0.355180260000000,  0.614340140000000,  0.897138360000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 48    coordinates: [  0.644819740000000,  0.385659860000000,  0.897138360000000 ]    mass: 32.065000    reduced_to: 32displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0198040400000000,  0.0019806400000000, -0.0007615400000000 ]  - [  -0.0005070400000000,  0.0000003600000000,  0.0005062900000000 ]  - [  -0.0003029500000000, -0.0001544400000000,  0.0005033200000000 ]  - [  -0.0001099100000000,  0.0001838900000000, -0.0005009200000000 ]  - [   0.0000390200000000, -0.0002797400000000,  0.0001691200000000 ]  - [  -0.0002046800000000,  0.0007518600000000, -0.0006207400000000 ]  - [   0.0004021000000000,  0.0001652600000000,  0.0001140300000000 ]  - [   0.0010055300000000, -0.0016433300000000, -0.0005017600000000 ]  - [   0.0002198100000000, -0.0000838100000000, -0.0005022500000000 ]  - 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