# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/27699bc0-6e7b-421a-92fe-5fe8d5a86a13/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 Y2Si2O7 / Pnma (62) / materials id 17404](https://mdr.nims.go.jp/datasets/116ba1b7-c511-4030-9835-00c08ed124f6)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    13.618768680000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.120801370000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.026911090000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.101904020000000,  0.250000000000000,  0.345977400000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.898095980000000,  0.750000000000000,  0.654022600000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.601904020000000,  0.250000000000000,  0.154022600000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.398095980000000,  0.750000000000000,  0.845977400000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.047962130000000,  0.420785260000000,  0.792642260000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.952037870000000,  0.920785260000000,  0.207357740000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.547962130000000,  0.420785260000000,  0.707357740000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.452037870000000,  0.920785260000000,  0.292642260000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.047962130000000,  0.079214740000000,  0.792642260000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.952037870000000,  0.579214740000000,  0.207357740000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.547962130000000,  0.079214740000000,  0.707357740000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.452037870000000,  0.579214740000000,  0.292642260000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.920083750000000,  0.250000000000000,  0.562609680000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.079916250000000,  0.750000000000000,  0.437390320000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.420083750000000,  0.250000000000000,  0.937390320000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.579916250000000,  0.750000000000000,  0.062609680000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.733591920000000,  0.583878660000000,  0.990681070000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.266408080000000,  0.083878660000000,  0.009318930000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.233591920000000,  0.583878660000000,  0.509318930000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.766408080000000,  0.083878660000000,  0.490681070000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.733591920000000,  0.916121340000000,  0.990681070000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.266408080000000,  0.416121340000000,  0.009318930000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.233591920000000,  0.916121340000000,  0.509318930000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.766408080000000,  0.416121340000000,  0.490681070000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.655375160000000,  0.750000000000000,  0.563722620000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.344624840000000,  0.250000000000000,  0.436277380000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.155375160000000,  0.750000000000000,  0.936277380000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.844624840000000,  0.250000000000000,  0.063722620000000 ]    mass: 15.999400  - symbol: Si # 29    coordinates: [  0.041668840000000,  0.250000000000000,  0.625113480000000 ]    mass: 28.085500  - symbol: Si # 30    coordinates: [  0.958331160000000,  0.750000000000000,  0.374886520000000 ]    mass: 28.085500  - symbol: Si # 31    coordinates: [  0.541668840000000,  0.250000000000000,  0.874886520000000 ]    mass: 28.085500  - symbol: Si # 32    coordinates: [  0.458331160000000,  0.750000000000000,  0.125113480000000 ]    mass: 28.085500  - symbol: Si # 33    coordinates: [  0.817745360000000,  0.250000000000000,  0.377077360000000 ]    mass: 28.085500  - symbol: Si # 34    coordinates: [  0.182254640000000,  0.750000000000000,  0.622922640000000 ]    mass: 28.085500  - symbol: Si # 35    coordinates: [  0.317745360000000,  0.250000000000000,  0.122922640000000 ]    mass: 28.085500  - symbol: Si # 36    coordinates: [  0.682254640000000,  0.750000000000000,  0.877077360000000 ]    mass: 28.085500  - symbol: Y  # 37    coordinates: [  0.625142510000000,  0.510730380000000,  0.338070350000000 ]    mass: 88.905850  - symbol: Y  # 38    coordinates: [  0.374857490000000,  0.010730380000000,  0.661929650000000 ]    mass: 88.905850  - symbol: Y  # 39    coordinates: [  0.125142510000000,  0.510730380000000,  0.161929650000000 ]    mass: 88.905850  - symbol: Y  # 40    coordinates: [  0.874857490000000,  0.010730380000000,  0.838070350000000 ]    mass: 88.905850  - symbol: Y  # 41    coordinates: [  0.625142510000000,  0.989269620000000,  0.338070350000000 ]    mass: 88.905850  - symbol: Y  # 42    coordinates: [  0.374857490000000,  0.489269620000000,  0.661929650000000 ]    mass: 88.905850  - symbol: Y  # 43    coordinates: [  0.125142510000000,  0.989269620000000,  0.161929650000000 ]    mass: 88.905850  - symbol: Y  # 44    coordinates: [  0.874857490000000,  0.489269620000000,  0.838070350000000 ]    mass: 88.905850  reciprocal_lattice: # without 2pi  - [     0.073428077346564,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.123140556508895,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.198929319038344 ] # c*unit_cell:  lattice:  - [    13.618768680000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.120801370000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.026911090000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.101904020000000,  0.250000000000000,  0.345977400000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.898095980000000,  0.750000000000000,  0.654022600000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.601904020000000,  0.250000000000000,  0.154022600000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.398095980000000,  0.750000000000000,  0.845977400000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.047962130000000,  0.420785260000000,  0.792642260000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.952037870000000,  0.920785260000000,  0.207357740000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.547962130000000,  0.420785260000000,  0.707357740000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.452037870000000,  0.920785260000000,  0.292642260000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.047962130000000,  0.079214740000000,  0.792642260000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.952037870000000,  0.579214740000000,  0.207357740000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.547962130000000,  0.079214740000000,  0.707357740000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.452037870000000,  0.579214740000000,  0.292642260000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.920083750000000,  0.250000000000000,  0.562609680000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.079916250000000,  0.750000000000000,  0.437390320000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.420083750000000,  0.250000000000000,  0.937390320000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.579916250000000,  0.750000000000000,  0.062609680000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.733591920000000,  0.583878660000000,  0.990681070000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.266408080000000,  0.083878660000000,  0.009318930000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.233591920000000,  0.583878660000000,  0.509318930000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.766408080000000,  0.083878660000000,  0.490681070000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.733591920000000,  0.916121340000000,  0.990681070000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.266408080000000,  0.416121340000000,  0.009318930000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.233591920000000,  0.916121340000000,  0.509318930000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.766408080000000,  0.416121340000000,  0.490681070000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.655375160000000,  0.750000000000000,  0.563722620000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.344624840000000,  0.250000000000000,  0.436277380000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.155375160000000,  0.750000000000000,  0.936277380000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.844624840000000,  0.250000000000000,  0.063722620000000 ]    mass: 15.999400    reduced_to: 28  - symbol: Si # 29    coordinates: [  0.041668840000000,  0.250000000000000,  0.625113480000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 30    coordinates: [  0.958331160000000,  0.750000000000000,  0.374886520000000 ]    mass: 28.085500    reduced_to: 30  - symbol: Si # 31    coordinates: [  0.541668840000000,  0.250000000000000,  0.874886520000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 32    coordinates: [  0.458331160000000,  0.750000000000000,  0.125113480000000 ]    mass: 28.085500    reduced_to: 32  - symbol: Si # 33    coordinates: [  0.817745360000000,  0.250000000000000,  0.377077360000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 34    coordinates: [  0.182254640000000,  0.750000000000000,  0.622922640000000 ]    mass: 28.085500    reduced_to: 34  - symbol: Si # 35    coordinates: [  0.317745360000000,  0.250000000000000,  0.122922640000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 36    coordinates: [  0.682254640000000,  0.750000000000000,  0.877077360000000 ]    mass: 28.085500    reduced_to: 36  - symbol: Y  # 37    coordinates: [  0.625142510000000,  0.510730380000000,  0.338070350000000 ]    mass: 88.905850    reduced_to: 37  - symbol: Y  # 38    coordinates: [  0.374857490000000,  0.010730380000000,  0.661929650000000 ]    mass: 88.905850    reduced_to: 38  - symbol: Y  # 39    coordinates: [  0.125142510000000,  0.510730380000000,  0.161929650000000 ]    mass: 88.905850    reduced_to: 39  - symbol: Y  # 40    coordinates: [  0.874857490000000,  0.010730380000000,  0.838070350000000 ]    mass: 88.905850    reduced_to: 40  - symbol: Y  # 41    coordinates: [  0.625142510000000,  0.989269620000000,  0.338070350000000 ]    mass: 88.905850    reduced_to: 41  - symbol: Y  # 42    coordinates: [  0.374857490000000,  0.489269620000000,  0.661929650000000 ]    mass: 88.905850    reduced_to: 42  - symbol: Y  # 43    coordinates: [  0.125142510000000,  0.989269620000000,  0.161929650000000 ]    mass: 88.905850    reduced_to: 43  - symbol: Y  # 44    coordinates: [  0.874857490000000,  0.489269620000000,  0.838070350000000 ]    mass: 88.905850    reduced_to: 44supercell:  lattice:  - [    13.618768680000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.120801370000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.053822179999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.101904020000000,  0.250000000000000,  0.172988700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.101904020000000,  0.250000000000000,  0.672988700000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.898095980000000,  0.750000000000000,  0.327011300000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.898095980000000,  0.750000000000000,  0.827011300000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.601904020000000,  0.250000000000000,  0.077011300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.601904020000000,  0.250000000000000,  0.577011300000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.398095980000000,  0.750000000000000,  0.422988700000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.398095980000000,  0.750000000000000,  0.922988700000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.047962130000000,  0.420785260000000,  0.396321130000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.047962130000000,  0.420785260000000,  0.896321130000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.952037870000000,  0.920785260000000,  0.103678870000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.952037870000000,  0.920785260000000,  0.603678870000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.547962130000000,  0.420785260000000,  0.353678870000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.547962130000000,  0.420785260000000,  0.853678870000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.452037870000000,  0.920785260000000,  0.146321130000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.452037870000000,  0.920785260000000,  0.646321130000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.047962130000000,  0.079214740000000,  0.396321130000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.047962130000000,  0.079214740000000,  0.896321130000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.952037870000000,  0.579214740000000,  0.103678870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.952037870000000,  0.579214740000000,  0.603678870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.547962130000000,  0.079214740000000,  0.353678870000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.547962130000000,  0.079214740000000,  0.853678870000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.452037870000000,  0.579214740000000,  0.146321130000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.452037870000000,  0.579214740000000,  0.646321130000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.920083750000000,  0.250000000000000,  0.281304840000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.920083750000000,  0.250000000000000,  0.781304840000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.079916250000000,  0.750000000000000,  0.218695160000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.079916250000000,  0.750000000000000,  0.718695160000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.420083750000000,  0.250000000000000,  0.468695160000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.420083750000000,  0.250000000000000,  0.968695160000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.579916250000000,  0.750000000000000,  0.031304840000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.579916250000000,  0.750000000000000,  0.531304840000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.733591920000000,  0.583878660000000,  0.495340535000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.733591920000000,  0.583878660000000,  0.995340535000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.266408080000000,  0.083878660000000,  0.004659465000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.266408080000000,  0.083878660000000,  0.504659465000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.233591920000000,  0.583878660000000,  0.254659465000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.233591920000000,  0.583878660000000,  0.754659465000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.766408080000000,  0.083878660000000,  0.245340535000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.766408080000000,  0.083878660000000,  0.745340535000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.733591920000000,  0.916121340000000,  0.495340535000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.733591920000000,  0.916121340000000,  0.995340535000000 ]    mass: 15.999400    reduced_to: 41  - 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