# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/23c36ab0-7833-42c0-b1ae-fa8d92e90a62/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 Sr2Ga2S5 / Pbca (61) / materials id 14680](https://mdr.nims.go.jp/datasets/280533f2-6a92-4d63-8b0e-5d3c23cc8955)

## 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: "Pbca"  number: 61  Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    11.100783229999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.384335600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.930577610000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.755280770000000,  0.459432390000000,  0.360444900000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.255280770000000,  0.040567610000000,  0.639555100000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.744719230000000,  0.540567610000000,  0.860444900000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.244719230000000,  0.959432390000000,  0.139555100000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.244719230000000,  0.540567610000000,  0.639555100000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.744719230000000,  0.959432390000000,  0.360444900000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.255280770000000,  0.459432390000000,  0.139555100000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.755280770000000,  0.040567610000000,  0.860444900000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.235774080000000,  0.792981300000000,  0.485623590000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.735774080000000,  0.707018700000000,  0.514376410000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.264225920000000,  0.207018700000000,  0.985623590000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.764225920000000,  0.292981300000000,  0.014376410000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.764225920000000,  0.207018700000000,  0.514376410000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.264225920000000,  0.292981300000000,  0.485623590000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.735774080000000,  0.792981300000000,  0.014376410000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.235774080000000,  0.707018700000000,  0.985623590000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.429909680000000,  0.566291420000000,  0.385516640000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.005755010000000,  0.279320200000000,  0.221852060000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.929909680000000,  0.933708580000000,  0.614483360000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.570090320000000,  0.066291420000000,  0.114483360000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.570090320000000,  0.433708580000000,  0.614483360000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.070090320000000,  0.066291420000000,  0.385516640000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.929909680000000,  0.566291420000000,  0.114483360000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.429909680000000,  0.933708580000000,  0.885516640000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.905187320000000,  0.024735470000000,  0.121127030000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.405187320000000,  0.475264530000000,  0.878872970000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.594812680000000,  0.975264530000000,  0.621127030000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.094812680000000,  0.524735470000000,  0.378872970000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.094812680000000,  0.975264530000000,  0.878872970000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.594812680000000,  0.524735470000000,  0.121127030000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.405187320000000,  0.024735470000000,  0.378872970000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.905187320000000,  0.475264530000000,  0.621127030000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.005755010000000,  0.220679800000000,  0.721852060000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.505755010000000,  0.279320200000000,  0.278147940000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.494244990000000,  0.779320200000000,  0.221852060000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.994244990000000,  0.720679800000000,  0.778147940000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.994244990000000,  0.779320200000000,  0.278147940000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.494244990000000,  0.720679800000000,  0.721852060000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.505755010000000,  0.220679800000000,  0.778147940000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.070090320000000,  0.433708580000000,  0.885516640000000 ]    mass: 32.065000  - symbol: Ga # 41    coordinates: [  0.560116910000000,  0.450979670000000,  0.297781350000000 ]    mass: 69.723000  - symbol: Ga # 42    coordinates: [  0.060116910000000,  0.049020330000000,  0.702218650000000 ]    mass: 69.723000  - symbol: Ga # 43    coordinates: [  0.939883090000000,  0.549020330000000,  0.797781350000000 ]    mass: 69.723000  - symbol: Ga # 44    coordinates: [  0.439883090000000,  0.950979670000000,  0.202218650000000 ]    mass: 69.723000  - symbol: Ga # 45    coordinates: [  0.439883090000000,  0.549020330000000,  0.702218650000000 ]    mass: 69.723000  - symbol: Ga # 46    coordinates: [  0.939883090000000,  0.950979670000000,  0.297781350000000 ]    mass: 69.723000  - symbol: Ga # 47    coordinates: [  0.060116910000000,  0.450979670000000,  0.202218650000000 ]    mass: 69.723000  - symbol: Ga # 48    coordinates: [  0.560116910000000,  0.049020330000000,  0.797781350000000 ]    mass: 69.723000  - symbol: Ga # 49    coordinates: [  0.774977460000000,  0.027359750000000,  0.536254430000000 ]    mass: 69.723000  - symbol: Ga # 50    coordinates: [  0.274977460000000,  0.472640250000000,  0.463745570000000 ]    mass: 69.723000  - symbol: Ga # 51    coordinates: [  0.725022540000000,  0.972640250000000,  0.036254430000000 ]    mass: 69.723000  - symbol: Ga # 52    coordinates: [  0.225022540000000,  0.527359750000000,  0.963745570000000 ]    mass: 69.723000  - symbol: Ga # 53    coordinates: [  0.225022540000000,  0.972640250000000,  0.463745570000000 ]    mass: 69.723000  - symbol: Ga # 54    coordinates: [  0.725022540000000,  0.527359750000000,  0.536254430000000 ]    mass: 69.723000  - symbol: Ga # 55    coordinates: [  0.274977460000000,  0.027359750000000,  0.963745570000000 ]    mass: 69.723000  - symbol: Ga # 56    coordinates: [  0.774977460000000,  0.472640250000000,  0.036254430000000 ]    mass: 69.723000  - symbol: Sr # 57    coordinates: [  0.747912020000000,  0.690936560000000,  0.254924570000000 ]    mass: 87.620000  - symbol: Sr # 58    coordinates: [  0.247912020000000,  0.809063440000000,  0.745075430000000 ]    mass: 87.620000  - symbol: Sr # 59    coordinates: [  0.752087980000000,  0.309063440000000,  0.754924570000000 ]    mass: 87.620000  - symbol: Sr # 60    coordinates: [  0.252087980000000,  0.190936560000000,  0.245075430000000 ]    mass: 87.620000  - symbol: Sr # 61    coordinates: [  0.252087980000000,  0.309063440000000,  0.745075430000000 ]    mass: 87.620000  - symbol: Sr # 62    coordinates: [  0.752087980000000,  0.190936560000000,  0.254924570000000 ]    mass: 87.620000  - symbol: Sr # 63    coordinates: [  0.247912020000000,  0.690936560000000,  0.245075430000000 ]    mass: 87.620000  - symbol: Sr # 64    coordinates: [  0.747912020000000,  0.809063440000000,  0.754924570000000 ]    mass: 87.620000  - symbol: Sr # 65    coordinates: [  0.499180170000000,  0.803467750000000,  0.474680660000000 ]    mass: 87.620000  - symbol: Sr # 66    coordinates: [  0.999180170000000,  0.696532250000000,  0.525319340000000 ]    mass: 87.620000  - symbol: Sr # 67    coordinates: [  0.000819830000000,  0.196532250000000,  0.974680660000000 ]    mass: 87.620000  - symbol: Sr # 68    coordinates: [  0.500819830000000,  0.303467750000000,  0.025319340000000 ]    mass: 87.620000  - symbol: Sr # 69    coordinates: [  0.500819830000000,  0.196532250000000,  0.525319340000000 ]    mass: 87.620000  - symbol: Sr # 70    coordinates: [  0.000819830000000,  0.303467750000000,  0.474680660000000 ]    mass: 87.620000  - symbol: Sr # 71    coordinates: [  0.999180170000000,  0.803467750000000,  0.025319340000000 ]    mass: 87.620000  - symbol: Sr # 72    coordinates: [  0.499180170000000,  0.696532250000000,  0.974680660000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.090083733668223,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.080747165798705,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.083818238537069 ] # c*unit_cell:  lattice:  - [    11.100783229999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.384335600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.930577610000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.755280770000000,  0.459432390000000,  0.360444900000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.255280770000000,  0.040567610000000,  0.639555100000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.744719230000000,  0.540567610000000,  0.860444900000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.244719230000000,  0.959432390000000,  0.139555100000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.244719230000000,  0.540567610000000,  0.639555100000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.744719230000000,  0.959432390000000,  0.360444900000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.255280770000000,  0.459432390000000,  0.139555100000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.755280770000000,  0.040567610000000,  0.860444900000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.235774080000000,  0.792981300000000,  0.485623590000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.735774080000000,  0.707018700000000,  0.514376410000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.264225920000000,  0.207018700000000,  0.985623590000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.764225920000000,  0.292981300000000,  0.014376410000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.764225920000000,  0.207018700000000,  0.514376410000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.264225920000000,  0.292981300000000,  0.485623590000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.735774080000000,  0.792981300000000,  0.014376410000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.235774080000000,  0.707018700000000,  0.985623590000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.429909680000000,  0.566291420000000,  0.385516640000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.005755010000000,  0.279320200000000,  0.221852060000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.929909680000000,  0.933708580000000,  0.614483360000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.570090320000000,  0.066291420000000,  0.114483360000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.570090320000000,  0.433708580000000,  0.614483360000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.070090320000000,  0.066291420000000,  0.385516640000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.929909680000000,  0.566291420000000,  0.114483360000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.429909680000000,  0.933708580000000,  0.885516640000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.905187320000000,  0.024735470000000,  0.121127030000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.405187320000000,  0.475264530000000,  0.878872970000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.594812680000000,  0.975264530000000,  0.621127030000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.094812680000000,  0.524735470000000,  0.378872970000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.094812680000000,  0.975264530000000,  0.878872970000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.594812680000000,  0.524735470000000,  0.121127030000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.405187320000000,  0.024735470000000,  0.378872970000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.905187320000000,  0.475264530000000,  0.621127030000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.005755010000000,  0.220679800000000,  0.721852060000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.505755010000000,  0.279320200000000,  0.278147940000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.494244990000000,  0.779320200000000,  0.221852060000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.994244990000000,  0.720679800000000,  0.778147940000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.994244990000000,  0.779320200000000,  0.278147940000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.494244990000000,  0.720679800000000,  0.721852060000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.505755010000000,  0.220679800000000,  0.778147940000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.070090320000000,  0.433708580000000,  0.885516640000000 ]    mass: 32.065000    reduced_to: 40  - symbol: Ga # 41    coordinates: [  0.560116910000000,  0.450979670000000,  0.297781350000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 42    coordinates: [  0.060116910000000,  0.049020330000000,  0.702218650000000 ]    mass: 69.723000    reduced_to: 42  - symbol: Ga # 43    coordinates: [  0.939883090000000,  0.549020330000000,  0.797781350000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 44    coordinates: [  0.439883090000000,  0.950979670000000,  0.202218650000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 45    coordinates: [  0.439883090000000,  0.549020330000000,  0.702218650000000 ]    mass: 69.723000    reduced_to: 45  - symbol: Ga # 46    coordinates: [  0.939883090000000,  0.950979670000000,  0.297781350000000 ]    mass: 69.723000    reduced_to: 46  - symbol: Ga # 47    coordinates: [  0.060116910000000,  0.450979670000000,  0.202218650000000 ]    mass: 69.723000    reduced_to: 47  - symbol: Ga # 48    coordinates: [  0.560116910000000,  0.049020330000000,  0.797781350000000 ]    mass: 69.723000    reduced_to: 48  - symbol: Ga # 49    coordinates: [  0.774977460000000,  0.027359750000000,  0.536254430000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 50    coordinates: [  0.274977460000000,  0.472640250000000,  0.463745570000000 ]    mass: 69.723000    reduced_to: 50  - symbol: Ga # 51    coordinates: [  0.725022540000000,  0.972640250000000,  0.036254430000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Ga # 52    coordinates: [  0.225022540000000,  0.527359750000000,  0.963745570000000 ]    mass: 69.723000    reduced_to: 52  - symbol: Ga # 53    coordinates: [  0.225022540000000,  0.972640250000000,  0.463745570000000 ]    mass: 69.723000    reduced_to: 53  - symbol: Ga # 54    coordinates: [  0.725022540000000,  0.527359750000000,  0.536254430000000 ]    mass: 69.723000    reduced_to: 54  - symbol: Ga # 55    coordinates: [  0.274977460000000,  0.027359750000000,  0.963745570000000 ]    mass: 69.723000    reduced_to: 55  - symbol: Ga # 56    coordinates: [  0.774977460000000,  0.472640250000000,  0.036254430000000 ]    mass: 69.723000    reduced_to: 56  - symbol: Sr # 57    coordinates: [  0.747912020000000,  0.690936560000000,  0.254924570000000 ]    mass: 87.620000    reduced_to: 57  - symbol: Sr # 58    coordinates: [  0.247912020000000,  0.809063440000000,  0.745075430000000 ]    mass: 87.620000    reduced_to: 58  - symbol: Sr # 59    coordinates: [  0.752087980000000,  0.309063440000000,  0.754924570000000 ]    mass: 87.620000    reduced_to: 59  - symbol: Sr # 60    coordinates: [  0.252087980000000,  0.190936560000000,  0.245075430000000 ]    mass: 87.620000    reduced_to: 60  - symbol: Sr # 61    coordinates: [  0.252087980000000,  0.309063440000000,  0.745075430000000 ]    mass: 87.620000    reduced_to: 61  - symbol: Sr # 62    coordinates: [  0.752087980000000,  0.190936560000000,  0.254924570000000 ]    mass: 87.620000    reduced_to: 62  - symbol: Sr # 63    coordinates: [  0.247912020000000,  0.690936560000000,  0.245075430000000 ]    mass: 87.620000    reduced_to: 63  - symbol: Sr # 64    coordinates: [  0.747912020000000,  0.809063440000000,  0.754924570000000 ]    mass: 87.620000    reduced_to: 64  - symbol: Sr # 65    coordinates: [  0.499180170000000,  0.803467750000000,  0.474680660000000 ]    mass: 87.620000    reduced_to: 65  - symbol: Sr # 66    coordinates: [  0.999180170000000,  0.696532250000000,  0.525319340000000 ]    mass: 87.620000    reduced_to: 66  - symbol: Sr # 67    coordinates: [  0.000819830000000,  0.196532250000000,  0.974680660000000 ]    mass: 87.620000    reduced_to: 67  - symbol: Sr # 68    coordinates: [  0.500819830000000,  0.303467750000000,  0.025319340000000 ]    mass: 87.620000    reduced_to: 68  - symbol: Sr # 69    coordinates: [  0.500819830000000,  0.196532250000000,  0.525319340000000 ]    mass: 87.620000    reduced_to: 69  - symbol: Sr # 70    coordinates: [  0.000819830000000,  0.303467750000000,  0.474680660000000 ]    mass: 87.620000    reduced_to: 70  - symbol: Sr # 71    coordinates: [  0.999180170000000,  0.803467750000000,  0.025319340000000 ]    mass: 87.620000    reduced_to: 71  - symbol: Sr # 72    coordinates: [  0.499180170000000,  0.696532250000000,  0.974680660000000 ]    mass: 87.620000    reduced_to: 72supercell:  lattice:  - [    22.201566459999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.384335600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.930577610000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.377640385000000,  0.459432390000000,  0.360444900000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.877640385000000,  0.459432390000000,  0.360444900000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.127640385000000,  0.040567610000000,  0.639555100000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.627640385000000,  0.040567610000000,  0.639555100000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 5    coordinates: [  0.372359615000000,  0.540567610000000,  0.860444900000000 ]    mass: 32.065000    reduced_to: 5  - 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