# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0e7e1ed2-cecb-4704-ab4b-116f53c60c31/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 Nd2SiO5 / P2_1/c (14) / materials id 560132](https://mdr.nims.go.jp/datasets/4d581db2-83f1-42dc-9992-cbe8e1ee7767)

## 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:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.240051400000000,     0.000000000000000,     0.015503440000000 ] # a  - [     0.000000000000000,     7.219871970000000,     0.000000000000000 ] # b  - [    -2.152111980000000,     0.000000000000000,     6.520262910000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.975914540000000,  0.376188830000000,  0.764598140000000 ]    mass: 144.242000  - symbol: Nd # 2    coordinates: [  0.024085460000000,  0.876188830000000,  0.735401860000000 ]    mass: 144.242000  - symbol: Nd # 3    coordinates: [  0.610343360000000,  0.348983590000000,  0.908226800000000 ]    mass: 144.242000  - symbol: Nd # 4    coordinates: [  0.610343360000000,  0.151016410000000,  0.408226800000000 ]    mass: 144.242000  - symbol: Nd # 5    coordinates: [  0.389656640000000,  0.848983590000000,  0.591773200000000 ]    mass: 144.242000  - symbol: Nd # 6    coordinates: [  0.389656640000000,  0.651016410000000,  0.091773200000000 ]    mass: 144.242000  - symbol: Nd # 7    coordinates: [  0.975914540000000,  0.123811170000000,  0.264598140000000 ]    mass: 144.242000  - symbol: Nd # 8    coordinates: [  0.024085460000000,  0.623811170000000,  0.235401860000000 ]    mass: 144.242000  - symbol: Si # 9    coordinates: [  0.702044440000000,  0.915410860000000,  0.955936820000000 ]    mass: 28.085500  - symbol: Si # 10    coordinates: [  0.297955560000000,  0.415410860000000,  0.544063180000000 ]    mass: 28.085500  - symbol: Si # 11    coordinates: [  0.702044440000000,  0.584589140000000,  0.455936820000000 ]    mass: 28.085500  - symbol: Si # 12    coordinates: [  0.297955560000000,  0.084589140000000,  0.044063180000000 ]    mass: 28.085500  - symbol: O  # 13    coordinates: [  0.703870360000000,  0.429770010000000,  0.635280160000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.884256260000000,  0.635761580000000,  0.507719550000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.117444550000000,  0.621859980000000,  0.953666030000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.115743740000000,  0.135761580000000,  0.992280450000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.592755890000000,  0.738115000000000,  0.939756270000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.407244110000000,  0.261885000000000,  0.060243730000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.365289650000000,  0.960155850000000,  0.252492690000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.884256260000000,  0.864238420000000,  0.007719550000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.365289650000000,  0.539844150000000,  0.752492690000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.882555450000000,  0.378140020000000,  0.046333970000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.296129640000000,  0.929770010000000,  0.864719840000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.117444550000000,  0.878140020000000,  0.453666030000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.407244110000000,  0.238115000000000,  0.560243730000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.634710350000000,  0.460155850000000,  0.247507310000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.634710350000000,  0.039844150000000,  0.747507310000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.703870360000000,  0.070229990000000,  0.135280160000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.115743740000000,  0.364238420000000,  0.492280450000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.882555450000000,  0.121859980000000,  0.546333970000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.296129640000000,  0.570229990000000,  0.364719840000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.592755890000000,  0.761885000000000,  0.439756270000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.108164604571183,     0.000000000000000,     0.035701373475691 ] # a*  - [     0.000000000000000,     0.138506611219035,     0.000000000000000 ] # b*  - [    -0.000257186478558,     0.000000000000000,     0.153283160463602 ] # c*unit_cell:  lattice:  - [     9.240051400000000,     0.000000000000000,     0.015503440000000 ] # a  - [     0.000000000000000,     7.219871970000000,     0.000000000000000 ] # b  - [    -2.152111980000000,     0.000000000000000,     6.520262910000000 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.975914540000000,  0.376188830000000,  0.764598140000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.024085460000000,  0.876188830000000,  0.735401860000000 ]    mass: 144.242000    reduced_to: 2  - symbol: Nd # 3    coordinates: [  0.610343360000000,  0.348983590000000,  0.908226800000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 4    coordinates: [  0.610343360000000,  0.151016410000000,  0.408226800000000 ]    mass: 144.242000    reduced_to: 4  - symbol: Nd # 5    coordinates: [  0.389656640000000,  0.848983590000000,  0.591773200000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.389656640000000,  0.651016410000000,  0.091773200000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Nd # 7    coordinates: [  0.975914540000000,  0.123811170000000,  0.264598140000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.024085460000000,  0.623811170000000,  0.235401860000000 ]    mass: 144.242000    reduced_to: 8  - symbol: Si # 9    coordinates: [  0.702044440000000,  0.915410860000000,  0.955936820000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 10    coordinates: [  0.297955560000000,  0.415410860000000,  0.544063180000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 11    coordinates: [  0.702044440000000,  0.584589140000000,  0.455936820000000 ]    mass: 28.085500    reduced_to: 11  - symbol: Si # 12    coordinates: [  0.297955560000000,  0.084589140000000,  0.044063180000000 ]    mass: 28.085500    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.703870360000000,  0.429770010000000,  0.635280160000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.884256260000000,  0.635761580000000,  0.507719550000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.117444550000000,  0.621859980000000,  0.953666030000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.115743740000000,  0.135761580000000,  0.992280450000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.592755890000000,  0.738115000000000,  0.939756270000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.407244110000000,  0.261885000000000,  0.060243730000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.365289650000000,  0.960155850000000,  0.252492690000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.884256260000000,  0.864238420000000,  0.007719550000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.365289650000000,  0.539844150000000,  0.752492690000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.882555450000000,  0.378140020000000,  0.046333970000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.296129640000000,  0.929770010000000,  0.864719840000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.117444550000000,  0.878140020000000,  0.453666030000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.407244110000000,  0.238115000000000,  0.560243730000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.634710350000000,  0.460155850000000,  0.247507310000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.634710350000000,  0.039844150000000,  0.747507310000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.703870360000000,  0.070229990000000,  0.135280160000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.115743740000000,  0.364238420000000,  0.492280450000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.882555450000000,  0.121859980000000,  0.546333970000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.296129640000000,  0.570229990000000,  0.364719840000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.592755890000000,  0.761885000000000,  0.439756270000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [     9.240051400000000,     0.000000000000000,     0.015503440000000 ] # a  - [     0.000000000000000,    14.439743940000000,     0.000000000000000 ] # b  - [    -4.304223960000000,     0.000000000000000,    13.040525819999999 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.975914540000000,  0.188094415000000,  0.382299070000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.975914540000000,  0.688094415000000,  0.382299070000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 3    coordinates: [  0.975914540000000,  0.188094415000000,  0.882299070000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 4    coordinates: [  0.975914540000000,  0.688094415000000,  0.882299070000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 5    coordinates: [  0.024085460000000,  0.438094415000000,  0.367700930000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.024085460000000,  0.938094415000000,  0.367700930000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 7    coordinates: [  0.024085460000000,  0.438094415000000,  0.867700930000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 8    coordinates: [  0.024085460000000,  0.938094415000000,  0.867700930000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 9    coordinates: [  0.610343360000000,  0.174491795000000,  0.454113400000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 10    coordinates: [  0.610343360000000,  0.674491795000000,  0.454113400000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 11    coordinates: [  0.610343360000000,  0.174491795000000,  0.954113400000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 12    coordinates: [  0.610343360000000,  0.674491795000000,  0.954113400000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 13    coordinates: [  0.610343360000000,  0.075508205000000,  0.204113400000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 14    coordinates: [  0.610343360000000,  0.575508205000000,  0.204113400000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 15    coordinates: [  0.610343360000000,  0.075508205000000,  0.704113400000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 16    coordinates: [  0.610343360000000,  0.575508205000000,  0.704113400000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 17    coordinates: [  0.389656640000000,  0.424491795000000,  0.295886600000000 ]    mass: 144.242000    reduced_to: 17  - symbol: Nd # 18    coordinates: [  0.389656640000000,  0.924491795000000,  0.295886600000000 ]    mass: 144.242000    reduced_to: 17  - symbol: Nd # 19    coordinates: [  0.389656640000000,  0.424491795000000,  0.795886600000000 ]    mass: 144.242000    reduced_to: 17  - symbol: Nd # 20    coordinates: [  0.389656640000000,  0.924491795000000,  0.795886600000000 ]    mass: 144.242000    reduced_to: 17  - symbol: Nd # 21    coordinates: [  0.389656640000000,  0.325508205000000,  0.045886600000000 ]    mass: 144.242000    reduced_to: 21  - symbol: Nd # 22    coordinates: [  0.389656640000000,  0.825508205000000,  0.045886600000000 ]    mass: 144.242000    reduced_to: 21  - symbol: Nd # 23    coordinates: [  0.389656640000000,  0.325508205000000,  0.545886600000000 ]    mass: 144.242000    reduced_to: 21  - symbol: Nd # 24    coordinates: [  0.389656640000000,  0.825508205000000,  0.545886600000000 ]    mass: 144.242000    reduced_to: 21  - symbol: Nd # 25    coordinates: [  0.975914540000000,  0.061905585000000,  0.132299070000000 ]    mass: 144.242000    reduced_to: 25  - symbol: Nd # 26    coordinates: [  0.975914540000000,  0.561905585000000,  0.132299070000000 ]    mass: 144.242000    reduced_to: 25  - symbol: Nd # 27    coordinates: [  0.975914540000000,  0.061905585000000,  0.632299070000000 ]    mass: 144.242000    reduced_to: 25  - symbol: Nd # 28    coordinates: [  0.975914540000000,  0.561905585000000,  0.632299070000000 ]    mass: 144.242000    reduced_to: 25  - symbol: Nd # 29    coordinates: [  0.024085460000000,  0.311905585000000,  0.117700930000000 ]    mass: 144.242000    reduced_to: 29  - symbol: Nd # 30    coordinates: [  0.024085460000000,  0.811905585000000,  0.117700930000000 ]    mass: 144.242000    reduced_to: 29  - symbol: Nd # 31    coordinates: [  0.024085460000000,  0.311905585000000,  0.617700930000000 ]    mass: 144.242000    reduced_to: 29  - symbol: Nd # 32    coordinates: [  0.024085460000000,  0.811905585000000,  0.617700930000000 ]    mass: 144.242000    reduced_to: 29  - symbol: Si # 33    coordinates: [  0.702044440000000,  0.457705430000000,  0.477968410000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 34    coordinates: [  0.702044440000000,  0.957705430000000,  0.477968410000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 35    coordinates: [  0.702044440000000,  0.457705430000000,  0.977968410000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 36    coordinates: [  0.702044440000000,  0.957705430000000,  0.977968410000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 37    coordinates: [  0.297955560000000,  0.207705430000000,  0.272031590000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 38    coordinates: [  0.297955560000000,  0.707705430000000,  0.272031590000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 39    coordinates: [  0.297955560000000,  0.207705430000000,  0.772031590000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 40    coordinates: [  0.297955560000000,  0.707705430000000,  0.772031590000000 ]    mass: 28.085500    reduced_to: 37  - symbol: Si # 41    coordinates: [  0.702044440000000,  0.292294570000000,  0.227968410000000 ]    mass: 28.085500    reduced_to: 41  - symbol: Si # 42    coordinates: [  0.702044440000000,  0.792294570000000,  0.227968410000000 ]    mass: 28.085500    reduced_to: 41  - symbol: Si # 43    coordinates: [  0.702044440000000,  0.292294570000000,  0.727968410000000 ]    mass: 28.085500    reduced_to: 41  - symbol: Si # 44    coordinates: [  0.702044440000000,  0.792294570000000,  0.727968410000000 ]    mass: 28.085500    reduced_to: 41  - symbol: Si # 45    coordinates: [  0.297955560000000,  0.042294570000000,  0.022031590000000 ]    mass: 28.085500    reduced_to: 45  - symbol: Si # 46    coordinates: [  0.297955560000000,  0.542294570000000,  0.022031590000000 ]    mass: 28.085500    reduced_to: 45  - symbol: Si # 47    coordinates: [  0.297955560000000,  0.042294570000000,  0.522031590000000 ]    mass: 28.085500    reduced_to: 45  - symbol: Si # 48    coordinates: [  0.297955560000000,  0.542294570000000,  0.522031590000000 ]    mass: 28.085500    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.703870360000000,  0.214885005000000,  0.317640080000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.703870360000000,  0.714885005000000,  0.317640080000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.703870360000000,  0.214885005000000,  0.817640080000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.703870360000000,  0.714885005000000,  0.817640080000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.884256260000000,  0.317880790000000,  0.253859775000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.884256260000000,  0.817880790000000,  0.253859775000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.884256260000000,  0.317880790000000,  0.753859775000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.884256260000000,  0.817880790000000,  0.753859775000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.117444550000000,  0.310929990000000,  0.476833015000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.117444550000000,  0.810929990000000,  0.476833015000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.117444550000000,  0.310929990000000,  0.976833015000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.117444550000000,  0.810929990000000,  0.976833015000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.115743740000000,  0.067880790000000,  0.496140225000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.115743740000000,  0.567880790000000,  0.496140225000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.115743740000000,  0.067880790000000,  0.996140225000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.115743740000000,  0.567880790000000,  0.996140225000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.592755890000000,  0.369057500000000,  0.469878135000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.592755890000000,  0.869057500000000,  0.469878135000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.592755890000000,  0.369057500000000,  0.969878135000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.592755890000000,  0.869057500000000,  0.969878135000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.407244110000000,  0.130942500000000,  0.030121865000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.407244110000000,  0.630942500000000,  0.030121865000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.407244110000000,  0.130942500000000,  0.530121865000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.407244110000000,  0.630942500000000,  0.530121865000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 73    coordinates: [  0.365289650000000,  0.480077925000000,  0.126246345000000 ]    mass: 15.999400    reduced_to: 73  - 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