# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7e37a9fd-bfc3-4b53-a903-95d956f18cdb/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 Nd2Si2O7 / P2_1/c (14) / materials id 18130](https://mdr.nims.go.jp/datasets/ad1a2e84-0548-4026-8f15-9f91493a58fc)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.645025600000000,     0.000000000000000,     0.057057450000000 ] # a  - [     0.000000000000000,     6.703099280000000,     0.000000000000000 ] # b  - [    -4.031326150000000,     0.000000000000000,    12.044692710000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.838545770000000,  0.890024480000000,  0.535585700000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.161454230000000,  0.390024480000000,  0.964414300000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.161454230000000,  0.109975520000000,  0.464414300000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.838545770000000,  0.609975520000000,  0.035585700000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.699598930000000,  0.171006940000000,  0.342904310000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.300401070000000,  0.671006940000000,  0.157095690000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.300401070000000,  0.828993060000000,  0.657095690000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.699598930000000,  0.328993060000000,  0.842904310000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.379202660000000,  0.418221050000000,  0.343341020000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.620797340000000,  0.918221050000000,  0.156658980000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.620797340000000,  0.581778950000000,  0.656658980000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.379202660000000,  0.081778950000000,  0.843341020000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.708813910000000,  0.000697380000000,  0.709780620000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.291186090000000,  0.500697380000000,  0.790219380000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.291186090000000,  0.999302620000000,  0.290219380000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.708813910000000,  0.499302620000000,  0.209780620000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.595453180000000,  0.287047070000000,  0.030430880000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.404546820000000,  0.787047070000000,  0.469569120000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.404546820000000,  0.712952930000000,  0.969569120000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.595453180000000,  0.212952930000000,  0.530430880000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.778154080000000,  0.992378860000000,  0.951416470000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.221845920000000,  0.492378860000000,  0.548583530000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.221845920000000,  0.007621140000000,  0.048583530000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.778154080000000,  0.507621140000000,  0.451416470000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.998094260000000,  0.281666180000000,  0.165522910000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.001905740000000,  0.781666180000000,  0.334477090000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.001905740000000,  0.718333820000000,  0.834477090000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.998094260000000,  0.218333820000000,  0.665522910000000 ]    mass: 15.999400  - symbol: Si # 29    coordinates: [  0.793863120000000,  0.072343850000000,  0.607811040000000 ]    mass: 28.085500  - symbol: Si # 30    coordinates: [  0.206136880000000,  0.572343850000000,  0.892188960000000 ]    mass: 28.085500  - symbol: Si # 31    coordinates: [  0.206136880000000,  0.927656150000000,  0.392188960000000 ]    mass: 28.085500  - symbol: Si # 32    coordinates: [  0.793863120000000,  0.427656150000000,  0.107811040000000 ]    mass: 28.085500  - symbol: Si # 33    coordinates: [  0.604496350000000,  0.324673090000000,  0.414879880000000 ]    mass: 28.085500  - symbol: Si # 34    coordinates: [  0.395503650000000,  0.824673090000000,  0.085120120000000 ]    mass: 28.085500  - symbol: Si # 35    coordinates: [  0.395503650000000,  0.675326910000000,  0.585120120000000 ]    mass: 28.085500  - symbol: Si # 36    coordinates: [  0.604496350000000,  0.175326910000000,  0.914879880000000 ]    mass: 28.085500  - symbol: Nd # 37    coordinates: [  0.360321250000000,  0.187714460000000,  0.658326440000000 ]    mass: 144.242000  - symbol: Nd # 38    coordinates: [  0.639678750000000,  0.687714460000000,  0.841673560000000 ]    mass: 144.242000  - symbol: Nd # 39    coordinates: [  0.639678750000000,  0.812285540000000,  0.341673560000000 ]    mass: 144.242000  - symbol: Nd # 40    coordinates: [  0.360321250000000,  0.312285540000000,  0.158326440000000 ]    mass: 144.242000  - symbol: Nd # 41    coordinates: [  0.029758080000000,  0.394410120000000,  0.360728600000000 ]    mass: 144.242000  - symbol: Nd # 42    coordinates: [  0.970241920000000,  0.894410120000000,  0.139271400000000 ]    mass: 144.242000  - symbol: Nd # 43    coordinates: [  0.970241920000000,  0.605589880000000,  0.639271400000000 ]    mass: 144.242000  - symbol: Nd # 44    coordinates: [  0.029758080000000,  0.105589880000000,  0.860728600000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [     0.150057263925158,     0.000000000000000,     0.050223761338195 ] # a*  - [     0.000000000000000,     0.149184721608360,     0.000000000000000 ] # b*  - [    -0.000710842944664,     0.000000000000000,     0.082786201711960 ] # c*unit_cell:  lattice:  - [     6.645025600000000,     0.000000000000000,     0.057057450000000 ] # a  - [     0.000000000000000,     6.703099280000000,     0.000000000000000 ] # b  - [    -4.031326150000000,     0.000000000000000,    12.044692710000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.838545770000000,  0.890024480000000,  0.535585700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.161454230000000,  0.390024480000000,  0.964414300000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.161454230000000,  0.109975520000000,  0.464414300000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.838545770000000,  0.609975520000000,  0.035585700000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.699598930000000,  0.171006940000000,  0.342904310000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.300401070000000,  0.671006940000000,  0.157095690000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.300401070000000,  0.828993060000000,  0.657095690000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.699598930000000,  0.328993060000000,  0.842904310000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.379202660000000,  0.418221050000000,  0.343341020000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.620797340000000,  0.918221050000000,  0.156658980000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.620797340000000,  0.581778950000000,  0.656658980000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.379202660000000,  0.081778950000000,  0.843341020000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.708813910000000,  0.000697380000000,  0.709780620000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.291186090000000,  0.500697380000000,  0.790219380000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.291186090000000,  0.999302620000000,  0.290219380000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.708813910000000,  0.499302620000000,  0.209780620000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.595453180000000,  0.287047070000000,  0.030430880000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.404546820000000,  0.787047070000000,  0.469569120000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.404546820000000,  0.712952930000000,  0.969569120000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.595453180000000,  0.212952930000000,  0.530430880000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.778154080000000,  0.992378860000000,  0.951416470000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.221845920000000,  0.492378860000000,  0.548583530000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.221845920000000,  0.007621140000000,  0.048583530000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.778154080000000,  0.507621140000000,  0.451416470000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.998094260000000,  0.281666180000000,  0.165522910000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.001905740000000,  0.781666180000000,  0.334477090000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.001905740000000,  0.718333820000000,  0.834477090000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.998094260000000,  0.218333820000000,  0.665522910000000 ]    mass: 15.999400    reduced_to: 28  - symbol: Si # 29    coordinates: [  0.793863120000000,  0.072343850000000,  0.607811040000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 30    coordinates: [  0.206136880000000,  0.572343850000000,  0.892188960000000 ]    mass: 28.085500    reduced_to: 30  - symbol: Si # 31    coordinates: [  0.206136880000000,  0.927656150000000,  0.392188960000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 32    coordinates: [  0.793863120000000,  0.427656150000000,  0.107811040000000 ]    mass: 28.085500    reduced_to: 32  - symbol: Si # 33    coordinates: [  0.604496350000000,  0.324673090000000,  0.414879880000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 34    coordinates: [  0.395503650000000,  0.824673090000000,  0.085120120000000 ]    mass: 28.085500    reduced_to: 34  - symbol: Si # 35    coordinates: [  0.395503650000000,  0.675326910000000,  0.585120120000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 36    coordinates: [  0.604496350000000,  0.175326910000000,  0.914879880000000 ]    mass: 28.085500    reduced_to: 36  - symbol: Nd # 37    coordinates: [  0.360321250000000,  0.187714460000000,  0.658326440000000 ]    mass: 144.242000    reduced_to: 37  - symbol: Nd # 38    coordinates: [  0.639678750000000,  0.687714460000000,  0.841673560000000 ]    mass: 144.242000    reduced_to: 38  - symbol: Nd # 39    coordinates: [  0.639678750000000,  0.812285540000000,  0.341673560000000 ]    mass: 144.242000    reduced_to: 39  - symbol: Nd # 40    coordinates: [  0.360321250000000,  0.312285540000000,  0.158326440000000 ]    mass: 144.242000    reduced_to: 40  - symbol: Nd # 41    coordinates: [  0.029758080000000,  0.394410120000000,  0.360728600000000 ]    mass: 144.242000    reduced_to: 41  - symbol: Nd # 42    coordinates: [  0.970241920000000,  0.894410120000000,  0.139271400000000 ]    mass: 144.242000    reduced_to: 42  - symbol: Nd # 43    coordinates: [  0.970241920000000,  0.605589880000000,  0.639271400000000 ]    mass: 144.242000    reduced_to: 43  - symbol: Nd # 44    coordinates: [  0.029758080000000,  0.105589880000000,  0.860728600000000 ]    mass: 144.242000    reduced_to: 44supercell:  lattice:  - [    13.290051200000001,     0.000000000000000,     0.114114900000000 ] # a  - [     0.000000000000000,     6.703099280000000,     0.000000000000000 ] # b  - [    -4.031326150000000,     0.000000000000000,    12.044692710000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.419272885000000,  0.890024480000000,  0.535585700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.919272885000000,  0.890024480000000,  0.535585700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.080727115000000,  0.390024480000000,  0.964414300000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.580727115000000,  0.390024480000000,  0.964414300000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.080727115000000,  0.109975520000000,  0.464414300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.580727115000000,  0.109975520000000,  0.464414300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.419272885000000,  0.609975520000000,  0.035585700000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.919272885000000,  0.609975520000000,  0.035585700000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.349799465000000,  0.171006940000000,  0.342904310000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.849799465000000,  0.171006940000000,  0.342904310000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.150200535000000,  0.671006940000000,  0.157095690000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.650200535000000,  0.671006940000000,  0.157095690000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.150200535000000,  0.828993060000000,  0.657095690000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.650200535000000,  0.828993060000000,  0.657095690000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.349799465000000,  0.328993060000000,  0.842904310000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.849799465000000,  0.328993060000000,  0.842904310000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.189601330000000,  0.418221050000000,  0.343341020000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.689601330000000,  0.418221050000000,  0.343341020000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.310398670000000,  0.918221050000000,  0.156658980000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.810398670000000,  0.918221050000000,  0.156658980000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.310398670000000,  0.581778950000000,  0.656658980000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.810398670000000,  0.581778950000000,  0.656658980000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.189601330000000,  0.081778950000000,  0.843341020000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.689601330000000,  0.081778950000000,  0.843341020000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.354406955000000,  0.000697380000000,  0.709780620000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.854406955000000,  0.000697380000000,  0.709780620000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.145593045000000,  0.500697380000000,  0.790219380000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.645593045000000,  0.500697380000000,  0.790219380000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.145593045000000,  0.999302620000000,  0.290219380000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.645593045000000,  0.999302620000000,  0.290219380000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.354406955000000,  0.499302620000000,  0.209780620000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.854406955000000,  0.499302620000000,  0.209780620000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.297726590000000,  0.287047070000000,  0.030430880000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.797726590000000,  0.287047070000000,  0.030430880000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.202273410000000,  0.787047070000000,  0.469569120000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.702273410000000,  0.787047070000000,  0.469569120000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.202273410000000,  0.712952930000000,  0.969569120000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.702273410000000,  0.712952930000000,  0.969569120000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.297726590000000,  0.212952930000000,  0.530430880000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.797726590000000,  0.212952930000000,  0.530430880000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.389077040000000,  0.992378860000000,  0.951416470000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.889077040000000,  0.992378860000000,  0.951416470000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.110922960000000,  0.492378860000000,  0.548583530000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.610922960000000,  0.492378860000000,  0.548583530000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.110922960000000,  0.007621140000000,  0.048583530000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.610922960000000,  0.007621140000000,  0.048583530000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.389077040000000,  0.507621140000000,  0.451416470000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.889077040000000,  0.507621140000000,  0.451416470000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.499047130000000,  0.281666180000000,  0.165522910000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.999047130000000,  0.281666180000000,  0.165522910000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.000952870000000,  0.781666180000000,  0.334477090000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.500952870000000,  0.781666180000000,  0.334477090000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.000952870000000,  0.718333820000000,  0.834477090000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.500952870000000,  0.718333820000000,  0.834477090000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.499047130000000,  0.218333820000000,  0.665522910000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.999047130000000,  0.218333820000000,  0.665522910000000 ]    mass: 15.999400    reduced_to: 55  - symbol: Si # 57    coordinates: [  0.396931560000000,  0.072343850000000,  0.607811040000000 ]    mass: 28.085500    reduced_to: 57  - symbol: Si # 58    coordinates: [  0.896931560000000,  0.072343850000000,  0.607811040000000 ]    mass: 28.085500    reduced_to: 57  - 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