# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/63cff1ca-aa68-4bcc-b794-d6703b95e2db/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 Er3GaS6 / Cmc2_1 (36) / materials id 7290](https://mdr.nims.go.jp/datasets/d38621fb-ad36-40d0-bcd3-73734631466e)

## 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: "Cmc2_1"  number: 36  Hall_symbol: "C 2c -2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.238315270000000,    -6.486288910000000,     0.000000000000000 ] # a  - [     5.238315270000000,     6.486288910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.328173780000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.461210280000000,  0.538789720000000,  0.937835190000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.538789720000000,  0.461210280000000,  0.437835190000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.719392840000000,  0.280607160000000,  0.933725460000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.280607160000000,  0.719392840000000,  0.433725460000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.129955650000000,  0.195321990000000,  0.955925970000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.870044350000000,  0.804678010000000,  0.455925970000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.804678010000000,  0.870044350000000,  0.955925970000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.195321990000000,  0.129955650000000,  0.455925970000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.599477520000000,  0.064595340000000,  0.472663800000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.400522480000000,  0.935404660000000,  0.972663800000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.935404660000000,  0.400522480000000,  0.472663800000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.064595340000000,  0.599477520000000,  0.972663800000000 ]    mass: 32.065000  - symbol: Ga # 13    coordinates: [  0.701974790000000,  0.298025210000000,  0.288581270000000 ]    mass: 69.723000  - symbol: Ga # 14    coordinates: [  0.298025210000000,  0.701974790000000,  0.788581270000000 ]    mass: 69.723000  - symbol: Er # 15    coordinates: [  0.902868120000000,  0.097131880000000,  0.659838280000000 ]    mass: 167.259000  - symbol: Er # 16    coordinates: [  0.097131880000000,  0.902868120000000,  0.159838280000000 ]    mass: 167.259000  - symbol: Er # 17    coordinates: [  0.782474560000000,  0.585612260000000,  0.755120130000000 ]    mass: 167.259000  - symbol: Er # 18    coordinates: [  0.217525440000000,  0.414387740000000,  0.255120130000000 ]    mass: 167.259000  - symbol: Er # 19    coordinates: [  0.414387740000000,  0.217525440000000,  0.755120130000000 ]    mass: 167.259000  - symbol: Er # 20    coordinates: [  0.585612260000000,  0.782474560000000,  0.255120130000000 ]    mass: 167.259000  reciprocal_lattice: # without 2pi  - [     0.095450535950655,    -0.077085681340704,     0.000000000000000 ] # a*  - [     0.095450535950655,     0.077085681340704,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.158023473242860 ] # c*unit_cell:  lattice:  - [    10.476630540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.972577820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.328173780000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.538789720000000,  0.937835190000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.000000000000000,  0.461210280000000,  0.437835190000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.280607160000000,  0.933725460000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.000000000000000,  0.719392840000000,  0.433725460000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.162638820000000,  0.032683170000000,  0.955925970000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.837361180000000,  0.967316830000000,  0.455925970000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.837361180000000,  0.032683170000000,  0.955925970000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.162638820000000,  0.967316830000000,  0.455925970000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.832036430000000,  0.232558910000000,  0.472663800000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.167963570000000,  0.767441090000000,  0.972663800000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.167963570000000,  0.232558910000000,  0.472663800000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.832036430000000,  0.767441090000000,  0.972663800000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.500000000000000,  0.038789720000000,  0.937835190000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 14    coordinates: [  0.500000000000000,  0.961210280000000,  0.437835190000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 15    coordinates: [  0.500000000000000,  0.780607160000000,  0.933725460000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 16    coordinates: [  0.500000000000000,  0.219392840000000,  0.433725460000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 17    coordinates: [  0.662638820000000,  0.532683170000000,  0.955925970000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 18    coordinates: [  0.337361180000000,  0.467316830000000,  0.455925970000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 19    coordinates: [  0.337361180000000,  0.532683170000000,  0.955925970000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 20    coordinates: [  0.662638820000000,  0.467316830000000,  0.455925970000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 21    coordinates: [  0.332036430000000,  0.732558910000000,  0.472663800000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 22    coordinates: [  0.667963570000000,  0.267441090000000,  0.972663800000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 23    coordinates: [  0.667963570000000,  0.732558910000000,  0.472663800000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 24    coordinates: [  0.332036430000000,  0.267441090000000,  0.972663800000000 ]    mass: 32.065000    reduced_to: 12  - symbol: Ga # 25    coordinates: [  0.000000000000000,  0.298025210000000,  0.288581270000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 26    coordinates: [  0.000000000000000,  0.701974790000000,  0.788581270000000 ]    mass: 69.723000    reduced_to: 26  - symbol: Ga # 27    coordinates: [  0.500000000000000,  0.798025210000000,  0.288581270000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 28    coordinates: [  0.500000000000000,  0.201974790000000,  0.788581270000000 ]    mass: 69.723000    reduced_to: 26  - symbol: Er # 29    coordinates: [  0.000000000000000,  0.097131880000000,  0.659838280000000 ]    mass: 167.259000    reduced_to: 29  - symbol: Er # 30    coordinates: [  0.000000000000000,  0.902868120000000,  0.159838280000000 ]    mass: 167.259000    reduced_to: 30  - symbol: Er # 31    coordinates: [  0.684043410000000,  0.901568850000000,  0.755120130000000 ]    mass: 167.259000    reduced_to: 31  - symbol: Er # 32    coordinates: [  0.315956590000000,  0.098431150000000,  0.255120130000000 ]    mass: 167.259000    reduced_to: 32  - symbol: Er # 33    coordinates: [  0.315956590000000,  0.901568850000000,  0.755120130000000 ]    mass: 167.259000    reduced_to: 33  - symbol: Er # 34    coordinates: [  0.684043410000000,  0.098431150000000,  0.255120130000000 ]    mass: 167.259000    reduced_to: 34  - symbol: Er # 35    coordinates: [  0.500000000000000,  0.597131880000000,  0.659838280000000 ]    mass: 167.259000    reduced_to: 29  - symbol: Er # 36    coordinates: [  0.500000000000000,  0.402868120000000,  0.159838280000000 ]    mass: 167.259000    reduced_to: 30  - symbol: Er # 37    coordinates: [  0.184043410000000,  0.401568850000000,  0.755120130000000 ]    mass: 167.259000    reduced_to: 31  - symbol: Er # 38    coordinates: [  0.815956590000000,  0.598431150000000,  0.255120130000000 ]    mass: 167.259000    reduced_to: 32  - symbol: Er # 39    coordinates: [  0.815956590000000,  0.401568850000000,  0.755120130000000 ]    mass: 167.259000    reduced_to: 33  - symbol: Er # 40    coordinates: [  0.184043410000000,  0.598431150000000,  0.255120130000000 ]    mass: 167.259000    reduced_to: 34supercell:  lattice:  - [    10.476630540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.972577820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.656347560000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.538789720000000,  0.468917595000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.000000000000000,  0.538789720000000,  0.968917595000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.461210280000000,  0.218917595000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.000000000000000,  0.461210280000000,  0.718917595000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 5    coordinates: [  0.000000000000000,  0.280607160000000,  0.466862730000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.000000000000000,  0.280607160000000,  0.966862730000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.000000000000000,  0.719392840000000,  0.216862730000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.000000000000000,  0.719392840000000,  0.716862730000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 9    coordinates: [  0.162638820000000,  0.032683170000000,  0.477962985000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.162638820000000,  0.032683170000000,  0.977962985000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.837361180000000,  0.967316830000000,  0.227962985000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.837361180000000,  0.967316830000000,  0.727962985000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 13    coordinates: [  0.837361180000000,  0.032683170000000,  0.477962985000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.837361180000000,  0.032683170000000,  0.977962985000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.162638820000000,  0.967316830000000,  0.227962985000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.162638820000000,  0.967316830000000,  0.727962985000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 17    coordinates: [  0.832036430000000,  0.232558910000000,  0.236331900000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.832036430000000,  0.232558910000000,  0.736331900000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.167963570000000,  0.767441090000000,  0.486331900000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.167963570000000,  0.767441090000000,  0.986331900000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 21    coordinates: [  0.167963570000000,  0.232558910000000,  0.236331900000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.167963570000000,  0.232558910000000,  0.736331900000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 23    coordinates: [  0.832036430000000,  0.767441090000000,  0.486331900000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.832036430000000,  0.767441090000000,  0.986331900000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 25    coordinates: [  0.500000000000000,  0.038789720000000,  0.468917595000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.500000000000000,  0.038789720000000,  0.968917595000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 27    coordinates: [  0.500000000000000,  0.961210280000000,  0.218917595000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.500000000000000,  0.961210280000000,  0.718917595000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 29    coordinates: [  0.500000000000000,  0.780607160000000,  0.466862730000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.500000000000000,  0.780607160000000,  0.966862730000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 31    coordinates: [  0.500000000000000,  0.219392840000000,  0.216862730000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.500000000000000,  0.219392840000000,  0.716862730000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 33    coordinates: [  0.662638820000000,  0.532683170000000,  0.477962985000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 34    coordinates: [  0.662638820000000,  0.532683170000000,  0.977962985000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 35    coordinates: [  0.337361180000000,  0.467316830000000,  0.227962985000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 36    coordinates: [  0.337361180000000,  0.467316830000000,  0.727962985000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 37    coordinates: [  0.337361180000000,  0.532683170000000,  0.477962985000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 38    coordinates: [  0.337361180000000,  0.532683170000000,  0.977962985000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 39    coordinates: [  0.662638820000000,  0.467316830000000,  0.227962985000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 40    coordinates: [  0.662638820000000,  0.467316830000000,  0.727962985000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 41    coordinates: [  0.332036430000000,  0.732558910000000,  0.236331900000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 42    coordinates: [  0.332036430000000,  0.732558910000000,  0.736331900000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 43    coordinates: [  0.667963570000000,  0.267441090000000,  0.486331900000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 44    coordinates: [  0.667963570000000,  0.267441090000000,  0.986331900000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 45    coordinates: [  0.667963570000000,  0.732558910000000,  0.236331900000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 46    coordinates: [  0.667963570000000,  0.732558910000000,  0.736331900000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 47    coordinates: [  0.332036430000000,  0.267441090000000,  0.486331900000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 48    coordinates: [  0.332036430000000,  0.267441090000000,  0.986331900000000 ]    mass: 32.065000    reduced_to: 23  - symbol: Ga # 49    coordinates: [  0.000000000000000,  0.298025210000000,  0.144290635000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 50    coordinates: [  0.000000000000000,  0.298025210000000,  0.644290635000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 51    coordinates: [  0.000000000000000,  0.701974790000000,  0.394290635000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Ga # 52    coordinates: [  0.000000000000000,  0.701974790000000,  0.894290635000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Ga # 53    coordinates: [  0.500000000000000,  0.798025210000000,  0.144290635000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 54    coordinates: [  0.500000000000000,  0.798025210000000,  0.644290635000000 ]    mass: 69.723000    reduced_to: 49  - symbol: Ga # 55    coordinates: [  0.500000000000000,  0.201974790000000,  0.394290635000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Ga # 56    coordinates: [  0.500000000000000,  0.201974790000000,  0.894290635000000 ]    mass: 69.723000    reduced_to: 51  - symbol: Er # 57    coordinates: [  0.000000000000000,  0.097131880000000,  0.329919140000000 ]    mass: 167.259000    reduced_to: 57  - symbol: Er # 58    coordinates: [  0.000000000000000,  0.097131880000000,  0.829919140000000 ]    mass: 167.259000    reduced_to: 57  - symbol: Er # 59    coordinates: [  0.000000000000000,  0.902868120000000,  0.079919140000000 ]    mass: 167.259000    reduced_to: 59  - symbol: Er # 60    coordinates: [  0.000000000000000,  0.902868120000000,  0.579919140000000 ]    mass: 167.259000    reduced_to: 59  - symbol: Er # 61    coordinates: [  0.684043410000000,  0.901568850000000,  0.377560065000000 ]    mass: 167.259000    reduced_to: 61  - symbol: Er # 62    coordinates: [  0.684043410000000,  0.901568850000000,  0.877560065000000 ]    mass: 167.259000    reduced_to: 61  - symbol: Er # 63    coordinates: [  0.315956590000000,  0.098431150000000,  0.127560065000000 ]    mass: 167.259000    reduced_to: 63  - symbol: Er # 64    coordinates: [  0.315956590000000,  0.098431150000000,  0.627560065000000 ]    mass: 167.259000    reduced_to: 63  - symbol: Er # 65    coordinates: [  0.315956590000000,  0.901568850000000,  0.377560065000000 ]    mass: 167.259000    reduced_to: 65  - symbol: Er # 66    coordinates: [  0.315956590000000,  0.901568850000000,  0.877560065000000 ]    mass: 167.259000    reduced_to: 65  - 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