# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/afba0b0a-98ea-4682-88cd-ab909388b65d/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 Nd2S3 / I-42d (122) / materials id 32586](https://mdr.nims.go.jp/datasets/7eda9904-e138-4e04-b67a-5f83f5ee8417)

## 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:  - [    -4.230816360000000,     4.230816360000000,    12.665195030000000 ] # a  - [     4.230816360000000,    -4.230816360000000,    12.665195030000000 ] # b  - [     4.230816360000000,     4.230816360000000,   -12.665195030000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.717366920000000,  0.596399940000000,  0.392959480000000 ]    mass: 144.242000  - symbol: Nd # 2    coordinates: [  0.416092810000000,  0.916092810000000,  0.500000000000000 ]    mass: 144.242000  - symbol: Nd # 3    coordinates: [  0.994049180000000,  0.625000000000000,  0.869049180000000 ]    mass: 144.242000  - symbol: Nd # 4    coordinates: [  0.333907190000000,  0.333907190000000,  0.000000000000000 ]    mass: 144.242000  - symbol: Nd # 5    coordinates: [  0.032633080000000,  0.925592560000000,  0.379033020000000 ]    mass: 144.242000  - symbol: Nd # 6    coordinates: [  0.546559540000000,  0.653600060000000,  0.620966980000000 ]    mass: 144.242000  - symbol: Nd # 7    coordinates: [  0.755950820000000,  0.125000000000000,  0.130950820000000 ]    mass: 144.242000  - symbol: Nd # 8    coordinates: [  0.346399940000000,  0.967366920000000,  0.892959480000000 ]    mass: 144.242000  - symbol: Nd # 9    coordinates: [  0.375000000000000,  0.244049180000000,  0.369049180000000 ]    mass: 144.242000  - symbol: Nd # 10    coordinates: [  0.666092810000000,  0.666092810000000,  0.000000000000000 ]    mass: 144.242000  - symbol: Nd # 11    coordinates: [  0.074407440000000,  0.453440460000000,  0.107040520000000 ]    mass: 144.242000  - symbol: Nd # 12    coordinates: [  0.875000000000000,  0.005950820000000,  0.630950820000000 ]    mass: 144.242000  - symbol: Nd # 13    coordinates: [  0.083907190000000,  0.583907190000000,  0.500000000000000 ]    mass: 144.242000  - symbol: Nd # 14    coordinates: [  0.675592560000000,  0.282633080000000,  0.879033020000000 ]    mass: 144.242000  - symbol: Nd # 15    coordinates: [  0.203440460000000,  0.324407440000000,  0.607040520000000 ]    mass: 144.242000  - symbol: Nd # 16    coordinates: [  0.403600060000000,  0.796559540000000,  0.120966980000000 ]    mass: 144.242000  - symbol: S  # 17    coordinates: [  0.716855150000000,  0.821582900000000,  0.745911130000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.358007010000000,  0.605951200000000,  0.098804510000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.242853310000000,  0.644048800000000,  0.252055810000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.507146690000000,  0.259202500000000,  0.901195490000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.391992990000000,  0.990797500000000,  0.747944190000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.075671770000000,  0.970944020000000,  0.254088870000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.033144850000000,  0.279055980000000,  0.604727750000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.065458010000000,  0.153662230000000,  0.750217600000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.684759590000000,  0.934541990000000,  0.088204220000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.674328230000000,  0.428417100000000,  0.395272250000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.846337770000000,  0.596555370000000,  0.911795780000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.571582900000000,  0.966855150000000,  0.245911130000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.720944020000000,  0.325671770000000,  0.754088870000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.403444630000000,  0.315240410000000,  0.249782400000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.355951200000000,  0.608007010000000,  0.598804510000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.394048800000000,  0.492853310000000,  0.752055810000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.029055980000000,  0.283144850000000,  0.104727750000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.009202500000000,  0.757146690000000,  0.401195490000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.903662230000000,  0.315458010000000,  0.250217600000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.178417100000000,  0.924328230000000,  0.895272250000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.065240410000000,  0.653444630000000,  0.749782400000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.740797500000000,  0.641992990000000,  0.247944190000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.684541990000000,  0.934759590000000,  0.588204220000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.346555370000000,  0.096337770000000,  0.411795780000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.118180501694004,     0.039478270868759 ] # a*  - [     0.118180501694004,     0.000000000000000,     0.039478270868759 ] # b*  - [     0.118180501694004,     0.118180501694004,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.461632720000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.461632720000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.330390059999999 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.135996250000000,  0.256963230000000,  0.460403690000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.916092810000000 ]    mass: 144.242000    reduced_to: 2  - symbol: Nd # 3    coordinates: [  0.750000000000000,  0.119049180000000,  0.875000000000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.833907190000000 ]    mass: 144.242000    reduced_to: 4  - symbol: Nd # 5    coordinates: [  0.135996250000000,  0.243036770000000,  0.789596310000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.864003750000000,  0.756963230000000,  0.789596310000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Nd # 7    coordinates: [  0.250000000000000,  0.880950820000000,  0.875000000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.256963230000000,  0.635996250000000,  0.710403690000000 ]    mass: 144.242000    reduced_to: 8  - symbol: Nd # 9    coordinates: [  0.619049180000000,  0.750000000000000,  0.625000000000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.666092810000000 ]    mass: 144.242000    reduced_to: 10  - symbol: Nd # 11    coordinates: [  0.743036770000000,  0.364003750000000,  0.710403690000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 12    coordinates: [  0.380950820000000,  0.250000000000000,  0.625000000000000 ]    mass: 144.242000    reduced_to: 12  - symbol: Nd # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.583907190000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 14    coordinates: [  0.743036770000000,  0.135996250000000,  0.539596310000000 ]    mass: 144.242000    reduced_to: 14  - symbol: Nd # 15    coordinates: [  0.864003750000000,  0.743036770000000,  0.460403690000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Nd # 16    coordinates: [  0.256963230000000,  0.864003750000000,  0.539596310000000 ]    mass: 144.242000    reduced_to: 16  - symbol: Nd # 17    coordinates: [  0.635996250000000,  0.756963230000000,  0.960403690000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.416092810000000 ]    mass: 144.242000    reduced_to: 2  - symbol: Nd # 19    coordinates: [  0.250000000000000,  0.619049180000000,  0.375000000000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.333907190000000 ]    mass: 144.242000    reduced_to: 4  - symbol: Nd # 21    coordinates: [  0.635996250000000,  0.743036770000000,  0.289596310000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 22    coordinates: [  0.364003750000000,  0.256963230000000,  0.289596310000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Nd # 23    coordinates: [  0.750000000000000,  0.380950820000000,  0.375000000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 24    coordinates: [  0.756963230000000,  0.135996250000000,  0.210403690000000 ]    mass: 144.242000    reduced_to: 8  - symbol: Nd # 25    coordinates: [  0.119049180000000,  0.250000000000000,  0.125000000000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.166092810000000 ]    mass: 144.242000    reduced_to: 10  - symbol: Nd # 27    coordinates: [  0.243036770000000,  0.864003750000000,  0.210403690000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 28    coordinates: [  0.880950820000000,  0.750000000000000,  0.125000000000000 ]    mass: 144.242000    reduced_to: 12  - symbol: Nd # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.083907190000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 30    coordinates: [  0.243036770000000,  0.635996250000000,  0.039596310000000 ]    mass: 144.242000    reduced_to: 14  - symbol: Nd # 31    coordinates: [  0.364003750000000,  0.243036770000000,  0.960403690000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Nd # 32    coordinates: [  0.756963230000000,  0.364003750000000,  0.039596310000000 ]    mass: 144.242000    reduced_to: 16  - symbol: S  # 33    coordinates: [  0.925319440000000,  0.820591690000000,  0.896263460000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.673374350000000,  0.425430160000000,  0.932576850000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.826625650000000,  0.425430160000000,  0.817423150000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.326625650000000,  0.574569840000000,  0.932576850000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.173374350000000,  0.574569840000000,  0.817423150000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.074680560000000,  0.179408310000000,  0.896263460000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.425319440000000,  0.179408310000000,  0.853736540000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.419210910000000,  0.331006690000000,  0.734451320000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.168993310000000,  0.919210910000000,  0.765548680000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.574680560000000,  0.820591690000000,  0.853736540000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.831006690000000,  0.080789090000000,  0.765548680000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.320591690000000,  0.925319440000000,  0.646263460000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.679408310000000,  0.074680560000000,  0.646263460000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.580789090000000,  0.668993310000000,  0.734451320000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.925430160000000,  0.673374350000000,  0.682576850000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.925430160000000,  0.826625650000000,  0.567423150000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.679408310000000,  0.425319440000000,  0.603736540000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.074569840000000,  0.326625650000000,  0.682576850000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 51    coordinates: [  0.831006690000000,  0.419210910000000,  0.484451320000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.320591690000000,  0.574680560000000,  0.603736540000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 53    coordinates: [  0.168993310000000,  0.580789090000000,  0.484451320000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.074569840000000,  0.173374350000000,  0.567423150000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 55    coordinates: [  0.419210910000000,  0.168993310000000,  0.515548680000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.580789090000000,  0.831006690000000,  0.515548680000000 ]    mass: 32.065000    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.425319440000000,  0.320591690000000,  0.396263460000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 58    coordinates: [  0.173374350000000,  0.925430160000000,  0.432576850000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 59    coordinates: [  0.326625650000000,  0.925430160000000,  0.317423150000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 60    coordinates: [  0.826625650000000,  0.074569840000000,  0.432576850000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 61    coordinates: [  0.673374350000000,  0.074569840000000,  0.317423150000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 62    coordinates: [  0.574680560000000,  0.679408310000000,  0.396263460000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 63    coordinates: [  0.925319440000000,  0.679408310000000,  0.353736540000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 64    coordinates: [  0.919210910000000,  0.831006690000000,  0.234451320000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 65    coordinates: [  0.668993310000000,  0.419210910000000,  0.265548680000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 66    coordinates: [  0.074680560000000,  0.320591690000000,  0.353736540000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 67    coordinates: [  0.331006690000000,  0.580789090000000,  0.265548680000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 68    coordinates: [  0.820591690000000,  0.425319440000000,  0.146263460000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 69    coordinates: [  0.179408310000000,  0.574680560000000,  0.146263460000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 70    coordinates: [  0.080789090000000,  0.168993310000000,  0.234451320000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 71    coordinates: [  0.425430160000000,  0.173374350000000,  0.182576850000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 72    coordinates: [  0.425430160000000,  0.326625650000000,  0.067423150000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 73    coordinates: [  0.179408310000000,  0.925319440000000,  0.103736540000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 74    coordinates: [  0.574569840000000,  0.826625650000000,  0.182576850000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 75    coordinates: [  0.331006690000000,  0.919210910000000,  0.984451320000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 76    coordinates: [  0.820591690000000,  0.074680560000000,  0.103736540000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 77    coordinates: [  0.668993310000000,  0.080789090000000,  0.984451320000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 78    coordinates: [  0.574569840000000,  0.673374350000000,  0.067423150000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 79    coordinates: [  0.919210910000000,  0.668993310000000,  0.015548680000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 80    coordinates: [  0.080789090000000,  0.331006690000000,  0.015548680000000 ]    mass: 32.065000    reduced_to: 56supercell:  lattice:  - [     8.461632720000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.461632720000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.330390059999999 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.135996250000000,  0.256963230000000,  0.460403690000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.916092810000000 ]    mass: 144.242000    reduced_to: 2  - symbol: Nd # 3    coordinates: [  0.750000000000000,  0.119049180000000,  0.875000000000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.833907190000000 ]    mass: 144.242000    reduced_to: 4  - symbol: Nd # 5    coordinates: [  0.135996250000000,  0.243036770000000,  0.789596310000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.864003750000000,  0.756963230000000,  0.789596310000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Nd # 7    coordinates: [  0.250000000000000,  0.880950820000000,  0.875000000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.256963230000000,  0.635996250000000,  0.710403690000000 ]    mass: 144.242000    reduced_to: 8  - 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