# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f354753e-73a6-4030-b5ef-72ca80ea85ad/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 Nd2SO2 / P-3m1 (164) / materials id 3211](https://mdr.nims.go.jp/datasets/0444dd5c-6bca-461c-8cfc-dbdfc6ea586c)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P-3m1"  number: 164  Hall_symbol: "-P 3 2\""supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.934637019999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.967318510000000,     3.407495610000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.754613150000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.629658770000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.370341230000000 ]    mass: 15.999400  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000  - symbol: Nd # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.720050320000000 ]    mass: 144.242000  - symbol: Nd # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.279949680000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [     0.254153050184029,     0.146735332110963,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.293470664221927,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.148046968463323 ] # c*unit_cell:  lattice:  - [     3.934637020000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.967318510000000,     3.407495610000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.754613150000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.629658770000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.370341230000000 ]    mass: 15.999400    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: Nd # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.720050320000000 ]    mass: 144.242000    reduced_to: 4  - symbol: Nd # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.279949680000000 ]    mass: 144.242000    reduced_to: 5supercell:  lattice:  - [    11.803911059999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.901955530000000,    10.222486829999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.509226300000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.314829385000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.314829385000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.314829385000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.314829385000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.314829385000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.314829385000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.314829385000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.314829385000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.314829385000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.814829385000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.814829385000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.814829385000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.814829385000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.814829385000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.814829385000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.814829385000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.814829385000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.814829385000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.185170615000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.185170615000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.185170615000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.185170615000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.185170615000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.185170615000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.185170615000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.185170615000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.185170615000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.685170615000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.685170615000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.685170615000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.685170615000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.685170615000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.685170615000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.685170615000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.685170615000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.685170615000000 ]    mass: 15.999400    reduced_to: 19  - symbol: S  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: Nd # 55    coordinates: [  0.111111110000000,  0.222222223333333,  0.360025160000000 ]    mass: 144.242000    reduced_to: 55  - symbol: Nd # 56    coordinates: [  0.444444443333333,  0.222222223333333,  0.360025160000000 ]    mass: 144.242000    reduced_to: 55  - symbol: Nd # 57    coordinates: [  0.777777776666667,  0.222222223333333,  0.360025160000000 ]    mass: 144.242000    reduced_to: 55  - symbol: Nd # 58    coordinates: [  0.111111110000000,  0.555555556666667,  0.360025160000000 ]    mass: 144.242000    reduced_to: 55  - symbol: Nd # 59    coordinates: [  0.444444443333333,  0.555555556666667,  0.360025160000000 ]    mass: 144.242000    reduced_to: 55  - symbol: Nd # 60    coordinates: [  0.777777776666667,  0.555555556666667,  0.360025160000000 ]    mass: 144.242000    reduced_to: 55  - symbol: Nd # 61    coordinates: [  0.111111110000000,  0.888888890000000,  0.360025160000000 ]    mass: 144.242000    reduced_to: 55  - symbol: Nd # 62    coordinates: [  0.444444443333333,  0.888888890000000,  0.360025160000000 ]    mass: 144.242000    reduced_to: 55  - symbol: Nd # 63    coordinates: [  0.777777776666667,  0.888888890000000,  0.360025160000000 ]    mass: 144.242000    reduced_to: 55  - symbol: Nd # 64    coordinates: [  0.111111110000000,  0.222222223333333,  0.860025160000000 ]    mass: 144.242000    reduced_to: 55  - symbol: Nd # 65    coordinates: [  0.444444443333333,  0.222222223333333,  0.860025160000000 ]    mass: 144.242000    reduced_to: 55  - symbol: Nd # 66    coordinates: [  0.777777776666667,  0.222222223333333,  0.860025160000000 ]    mass: 144.242000    reduced_to: 55  - symbol: Nd # 67    coordinates: [  0.111111110000000,  0.555555556666667,  0.860025160000000 ]    mass: 144.242000    reduced_to: 55  - symbol: Nd # 68    coordinates: [  0.444444443333333,  0.555555556666667,  0.860025160000000 ]    mass: 144.242000    reduced_to: 55  - symbol: Nd # 69    coordinates: [  0.777777776666667,  0.555555556666667,  0.860025160000000 ]    mass: 144.242000    reduced_to: 55  - symbol: Nd # 70    coordinates: [  0.111111110000000,  0.888888890000000,  0.860025160000000 ]    mass: 144.242000    reduced_to: 55  - symbol: Nd # 71    coordinates: [  0.444444443333333,  0.888888890000000,  0.860025160000000 ]    mass: 144.242000    reduced_to: 55  - symbol: Nd # 72    coordinates: [  0.777777776666667,  0.888888890000000,  0.860025160000000 ]    mass: 144.242000    reduced_to: 55  - symbol: Nd # 73    coordinates: [  0.222222223333333,  0.111111110000000,  0.139974840000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 74    coordinates: [  0.555555556666667,  0.111111110000000,  0.139974840000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 75    coordinates: [  0.888888890000000,  0.111111110000000,  0.139974840000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 76    coordinates: [  0.222222223333333,  0.444444443333333,  0.139974840000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 77    coordinates: [  0.555555556666667,  0.444444443333333,  0.139974840000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 78    coordinates: [  0.888888890000000,  0.444444443333333,  0.139974840000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 79    coordinates: [  0.222222223333333,  0.777777776666667,  0.139974840000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 80    coordinates: [  0.555555556666667,  0.777777776666667,  0.139974840000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 81    coordinates: [  0.888888890000000,  0.777777776666667,  0.139974840000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 82    coordinates: [  0.222222223333333,  0.111111110000000,  0.639974840000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 83    coordinates: [  0.555555556666667,  0.111111110000000,  0.639974840000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 84    coordinates: [  0.888888890000000,  0.111111110000000,  0.639974840000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 85    coordinates: [  0.222222223333333,  0.444444443333333,  0.639974840000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 86    coordinates: [  0.555555556666667,  0.444444443333333,  0.639974840000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 87    coordinates: [  0.888888890000000,  0.444444443333333,  0.639974840000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 88    coordinates: [  0.222222223333333,  0.777777776666667,  0.639974840000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 89    coordinates: [  0.555555556666667,  0.777777776666667,  0.639974840000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 90    coordinates: [  0.888888890000000,  0.777777776666667,  0.639974840000000 ]    mass: 144.242000    reduced_to: 73born_effective_charge:- # 1 (O)  - [ -2.765729410000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.765729410000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.771277920000000 ]- # 2 (O)  - [ -2.765729410000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.765729410000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.771277920000000 ]- # 3 (S)  - [ -2.256123860000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.256123860000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.377890430000000 ]- # 4 (Nd)  - [  3.893791340000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.893791330000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.960223130000000 ]- # 5 (Nd)  - [  3.893791340000001,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.893791330000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.960223130000000 ]dielectric_constant:  - [  5.430488040000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.430488030000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.361447800000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0936393400000000, -0.0011212800000000, -0.0002340900000000 ]  - [   0.0072246500000000, -0.0029428400000000, -0.0009409400000000 ]  - [   0.0071708300000000,  0.0029151800000000,  0.0014120100000000 ]  - [  -0.0012315800000000, -0.0077653000000000,  0.0015540900000000 ]  - [  -0.0012519800000000,  0.0078366700000000, -0.0010971600000000 ]  - [   0.0012284200000000,  0.0000063200000000,  0.0002412000000000 ]  - [  -0.0012651700000000, -0.0019369700000000,  0.0003939200000000 ]  - [   0.0012282800000000,  0.0000015800000000,  0.0002426300000000 ]  - [  -0.0012178700000000,  0.0019491300000000,  0.0000955400000000 ]  - [  -0.0003169600000000, -0.0000008300000000,  0.0002472400000000 ]  - [   0.0001916500000000,  0.0000038400000000,  0.0006122800000000 ]  - [   0.0001964100000000, -0.0000060900000000, -0.0001175400000000 ]  - [  -0.0000985900000000, -0.0001650200000000,  0.0002071400000000 ]  - [  -0.0001015100000000,  0.0001643000000000,  0.0002865200000000 ]  - [   0.0001858400000000,  0.0000013100000000,  0.0002479500000000 ]  - [  -0.0001008000000000, -0.0001724500000000,  0.0005719800000000 ]  - [   0.0001857300000000,  0.0000000200000000,  0.0002463200000000 ]  - [  -0.0000990200000000,  0.0001770800000000, -0.0000783800000000 ]  - [   0.0074296800000000, -0.0066922000000000,  0.0129482000000000 ]  - [   0.0074279800000000,  0.0067561900000000, -0.0135991900000000 ]  - [   0.0024257700000000,  0.0000017600000000, -0.0002514600000000 ]  - [   0.0011643000000000, -0.0007203000000000,  0.0000449400000000 ]  - [  -0.0025127400000000,  0.0000003600000000, -0.0002490100000000 ]  - [   0.0011684300000000,  0.0007339500000000, -0.0005403400000000 ]  - [  -0.0042173800000000,  0.0000590400000000, -0.0002076000000000 ]  - [   0.0002769300000000, -0.0016195600000000, -0.0008271600000000 ]  - 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