# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ea5a4f48-d822-4a8a-b228-9de6871ed4b5/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 Y2S3 / I-42d (122) / materials id 32891](https://mdr.nims.go.jp/datasets/37a6e127-eba4-404a-a2df-c59228f8fc9c)

## 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:  - [    -4.099717875000000,     4.099717875000000,    12.274507930000000 ] # a  - [     4.099717875000000,    -4.099717875000000,    12.274507930000000 ] # b  - [     4.099717875000000,     4.099717875000000,   -12.274507930000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.743589940000000,  0.496776410000000,  0.107578810000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.176938670000000,  0.286560850000000,  0.253685580000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.389197600000000,  0.636011130000000,  0.892421190000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.360802400000000,  0.753223590000000,  0.746813530000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.006410060000000,  0.613988870000000,  0.253186470000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.032875270000000,  0.923253090000000,  0.746314420000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.406920690000000,  0.154203610000000,  0.093941660000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.717124730000000,  0.963439150000000,  0.390377820000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.845796390000000,  0.939738050000000,  0.252717080000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.060261950000000,  0.312979030000000,  0.906058340000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.573061330000000,  0.326746910000000,  0.609622180000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.036560850000000,  0.426938670000000,  0.753685580000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.673253090000000,  0.282875270000000,  0.246314420000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.687020970000000,  0.593079310000000,  0.747282920000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.076746910000000,  0.823061330000000,  0.109622180000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.386011130000000,  0.639197600000000,  0.392421190000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.503223590000000,  0.610802400000000,  0.246813530000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.713439150000000,  0.967124730000000,  0.890377820000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.246776410000000,  0.993589940000000,  0.607578810000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.689738050000000,  0.095796390000000,  0.752717080000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.343079310000000,  0.937020970000000,  0.247282920000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.363988870000000,  0.256410060000000,  0.753186470000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.062979030000000,  0.310261950000000,  0.406058340000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.904203610000000,  0.656920690000000,  0.593941660000000 ]    mass: 32.065000  - symbol: Y  # 25    coordinates: [  0.402721670000000,  0.280897130000000,  0.605221560000000 ]    mass: 88.905850  - symbol: Y  # 26    coordinates: [  0.675675570000000,  0.797500110000000,  0.394778440000000 ]    mass: 88.905850  - symbol: Y  # 27    coordinates: [  0.084152210000000,  0.584152210000000,  0.500000000000000 ]    mass: 88.905850  - symbol: Y  # 28    coordinates: [  0.375000000000000,  0.007143100000000,  0.132143100000000 ]    mass: 88.905850  - symbol: Y  # 29    coordinates: [  0.074324430000000,  0.969102870000000,  0.621824540000000 ]    mass: 88.905850  - symbol: Y  # 30    coordinates: [  0.665847790000000,  0.665847790000000,  0.000000000000000 ]    mass: 88.905850  - symbol: Y  # 31    coordinates: [  0.875000000000000,  0.242856900000000,  0.867856900000000 ]    mass: 88.905850  - symbol: Y  # 32    coordinates: [  0.347278330000000,  0.452499890000000,  0.378175460000000 ]    mass: 88.905850  - symbol: Y  # 33    coordinates: [  0.030897130000000,  0.652721670000000,  0.105221560000000 ]    mass: 88.905850  - symbol: Y  # 34    coordinates: [  0.334152210000000,  0.334152210000000,  0.000000000000000 ]    mass: 88.905850  - symbol: Y  # 35    coordinates: [  0.757143100000000,  0.625000000000000,  0.632143100000000 ]    mass: 88.905850  - symbol: Y  # 36    coordinates: [  0.992856900000000,  0.125000000000000,  0.367856900000000 ]    mass: 88.905850  - symbol: Y  # 37    coordinates: [  0.547500110000000,  0.925675570000000,  0.894778440000000 ]    mass: 88.905850  - symbol: Y  # 38    coordinates: [  0.415847790000000,  0.915847790000000,  0.500000000000000 ]    mass: 88.905850  - symbol: Y  # 39    coordinates: [  0.719102870000000,  0.324324430000000,  0.121824540000000 ]    mass: 88.905850  - symbol: Y  # 40    coordinates: [  0.202499890000000,  0.597278330000000,  0.878175460000000 ]    mass: 88.905850  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.121959611672059,     0.040734830500044 ] # a*  - [     0.121959611672059,     0.000000000000000,     0.040734830500044 ] # b*  - [     0.121959611672059,     0.121959611672059,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.199435749999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.199435749999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    24.549015860000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.430382640000000,  0.677196170000000,  0.066393770000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.181653880000000,  0.072031700000000,  0.104906970000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.569617360000000,  0.322803830000000,  0.066393770000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.569617360000000,  0.177196170000000,  0.183606230000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.430382640000000,  0.822803830000000,  0.183606230000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.818346120000000,  0.927968300000000,  0.104906970000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.920612290000000,  0.173329370000000,  0.233591320000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.818346120000000,  0.572031700000000,  0.145093030000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.673329370000000,  0.579387710000000,  0.266408680000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.079387710000000,  0.826670630000000,  0.233591320000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.181653880000000,  0.427968300000000,  0.145093030000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.072031700000000,  0.681653880000000,  0.354906970000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.927968300000000,  0.318346120000000,  0.354906970000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.326670630000000,  0.420612290000000,  0.266408680000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.427968300000000,  0.681653880000000,  0.395093030000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.322803830000000,  0.069617360000000,  0.316393770000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.177196170000000,  0.069617360000000,  0.433606230000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.572031700000000,  0.318346120000000,  0.395093030000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.677196170000000,  0.930382640000000,  0.316393770000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.579387710000000,  0.173329370000000,  0.516408680000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.420612290000000,  0.826670630000000,  0.516408680000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.822803830000000,  0.930382640000000,  0.433606230000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.826670630000000,  0.579387710000000,  0.483591320000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.173329370000000,  0.420612290000000,  0.483591320000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.930382640000000,  0.177196170000000,  0.566393770000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.681653880000000,  0.572031700000000,  0.604906970000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 27    coordinates: [  0.069617360000000,  0.822803830000000,  0.566393770000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.069617360000000,  0.677196170000000,  0.683606230000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.930382640000000,  0.322803830000000,  0.683606230000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.318346120000000,  0.427968300000000,  0.604906970000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 31    coordinates: [  0.420612290000000,  0.673329370000000,  0.733591320000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.318346120000000,  0.072031700000000,  0.645093030000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 33    coordinates: [  0.173329370000000,  0.079387710000000,  0.766408680000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 34    coordinates: [  0.579387710000000,  0.326670630000000,  0.733591320000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 35    coordinates: [  0.681653880000000,  0.927968300000000,  0.645093030000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 36    coordinates: [  0.572031700000000,  0.181653880000000,  0.854906970000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 37    coordinates: [  0.427968300000000,  0.818346120000000,  0.854906970000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 38    coordinates: [  0.826670630000000,  0.920612290000000,  0.766408680000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 39    coordinates: [  0.927968300000000,  0.181653880000000,  0.895093030000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 40    coordinates: [  0.822803830000000,  0.569617360000000,  0.816393770000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 41    coordinates: [  0.677196170000000,  0.569617360000000,  0.933606230000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 42    coordinates: [  0.072031700000000,  0.818346120000000,  0.895093030000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 43    coordinates: [  0.177196170000000,  0.430382640000000,  0.816393770000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 44    coordinates: [  0.079387710000000,  0.673329370000000,  0.016408680000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 45    coordinates: [  0.920612290000000,  0.326670630000000,  0.016408680000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 46    coordinates: [  0.322803830000000,  0.430382640000000,  0.933606230000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 47    coordinates: [  0.326670630000000,  0.079387710000000,  0.983591320000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 48    coordinates: [  0.673329370000000,  0.920612290000000,  0.983591320000000 ]    mass: 32.065000    reduced_to: 24  - symbol: Y  # 49    coordinates: [  0.741698510000000,  0.863523050000000,  0.539198620000000 ]    mass: 88.905850    reduced_to: 49  - symbol: Y  # 50    coordinates: [  0.258301490000000,  0.136476950000000,  0.539198620000000 ]    mass: 88.905850    reduced_to: 50  - symbol: Y  # 51    coordinates: [  0.500000000000000,  0.000000000000000,  0.084152210000000 ]    mass: 88.905850    reduced_to: 51  - symbol: Y  # 52    coordinates: [  0.882143100000000,  0.250000000000000,  0.125000000000000 ]    mass: 88.905850    reduced_to: 52  - symbol: Y  # 53    coordinates: [  0.758301490000000,  0.863523050000000,  0.210801380000000 ]    mass: 88.905850    reduced_to: 53  - symbol: Y  # 54    coordinates: [  0.500000000000000,  0.500000000000000,  0.165847790000000 ]    mass: 88.905850    reduced_to: 54  - symbol: Y  # 55    coordinates: [  0.117856900000000,  0.750000000000000,  0.125000000000000 ]    mass: 88.905850    reduced_to: 55  - symbol: Y  # 56    coordinates: [  0.241698510000000,  0.136476950000000,  0.210801380000000 ]    mass: 88.905850    reduced_to: 56  - symbol: Y  # 57    coordinates: [  0.363523050000000,  0.741698510000000,  0.289198620000000 ]    mass: 88.905850    reduced_to: 57  - symbol: Y  # 58    coordinates: [  0.000000000000000,  0.000000000000000,  0.334152210000000 ]    mass: 88.905850    reduced_to: 58  - symbol: Y  # 59    coordinates: [  0.250000000000000,  0.382143100000000,  0.375000000000000 ]    mass: 88.905850    reduced_to: 59  - symbol: Y  # 60    coordinates: [  0.750000000000000,  0.617856900000000,  0.375000000000000 ]    mass: 88.905850    reduced_to: 60  - symbol: Y  # 61    coordinates: [  0.636476950000000,  0.258301490000000,  0.289198620000000 ]    mass: 88.905850    reduced_to: 61  - symbol: Y  # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.415847790000000 ]    mass: 88.905850    reduced_to: 62  - symbol: Y  # 63    coordinates: [  0.863523050000000,  0.258301490000000,  0.460801380000000 ]    mass: 88.905850    reduced_to: 63  - symbol: Y  # 64    coordinates: [  0.136476950000000,  0.741698510000000,  0.460801380000000 ]    mass: 88.905850    reduced_to: 64  - symbol: Y  # 65    coordinates: [  0.241698510000000,  0.363523050000000,  0.039198620000000 ]    mass: 88.905850    reduced_to: 49  - symbol: Y  # 66    coordinates: [  0.758301490000000,  0.636476950000000,  0.039198620000000 ]    mass: 88.905850    reduced_to: 50  - symbol: Y  # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.584152210000000 ]    mass: 88.905850    reduced_to: 51  - symbol: Y  # 68    coordinates: [  0.382143100000000,  0.750000000000000,  0.625000000000000 ]    mass: 88.905850    reduced_to: 52  - symbol: Y  # 69    coordinates: [  0.258301490000000,  0.363523050000000,  0.710801380000000 ]    mass: 88.905850    reduced_to: 53  - symbol: Y  # 70    coordinates: [  0.000000000000000,  0.000000000000000,  0.665847790000000 ]    mass: 88.905850    reduced_to: 54  - symbol: Y  # 71    coordinates: [  0.617856900000000,  0.250000000000000,  0.625000000000000 ]    mass: 88.905850    reduced_to: 55  - symbol: Y  # 72    coordinates: [  0.741698510000000,  0.636476950000000,  0.710801380000000 ]    mass: 88.905850    reduced_to: 56  - symbol: Y  # 73    coordinates: [  0.863523050000000,  0.241698510000000,  0.789198620000000 ]    mass: 88.905850    reduced_to: 57  - symbol: Y  # 74    coordinates: [  0.500000000000000,  0.500000000000000,  0.834152210000000 ]    mass: 88.905850    reduced_to: 58  - symbol: Y  # 75    coordinates: [  0.750000000000000,  0.882143100000000,  0.875000000000000 ]    mass: 88.905850    reduced_to: 59  - symbol: Y  # 76    coordinates: [  0.250000000000000,  0.117856900000000,  0.875000000000000 ]    mass: 88.905850    reduced_to: 60  - symbol: Y  # 77    coordinates: [  0.136476950000000,  0.758301490000000,  0.789198620000000 ]    mass: 88.905850    reduced_to: 61  - symbol: Y  # 78    coordinates: [  0.000000000000000,  0.500000000000000,  0.915847790000000 ]    mass: 88.905850    reduced_to: 62  - symbol: Y  # 79    coordinates: [  0.363523050000000,  0.758301490000000,  0.960801380000000 ]    mass: 88.905850    reduced_to: 63  - symbol: Y  # 80    coordinates: [  0.636476950000000,  0.241698510000000,  0.960801380000000 ]    mass: 88.905850    reduced_to: 64supercell:  lattice:  - [     8.199435749999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.199435749999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    24.549015860000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.430382640000000,  0.677196170000000,  0.066393770000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.181653880000000,  0.072031700000000,  0.104906970000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.569617360000000,  0.322803830000000,  0.066393770000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.569617360000000,  0.177196170000000,  0.183606230000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.430382640000000,  0.822803830000000,  0.183606230000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.818346120000000,  0.927968300000000,  0.104906970000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.920612290000000,  0.173329370000000,  0.233591320000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.818346120000000,  0.572031700000000,  0.145093030000000 ]    mass: 32.065000    reduced_to: 8  - 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