# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4410883f-116e-4ddf-bb04-180c2119223d/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 NaAl(SiO3)2 / C2/c (15) / materials id 6124](https://mdr.nims.go.jp/datasets/ed085039-ac5d-47e0-850f-a42c7f78e980)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.734135850000000,    -4.294677715000000,     0.006434710000000 ] # a  - [     4.734135850000000,     4.294677715000000,     0.006434710000000 ] # b  - [    -1.592952310000000,     0.000000000000000,     4.996036950000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.360808700000000,  0.346967500000000,  0.504632760000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.653032500000000,  0.639191300000000,  0.995367240000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.639191300000000,  0.653032500000000,  0.495367240000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.346967500000000,  0.360808700000000,  0.004632760000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.625440410000000,  0.096068110000000,  0.791887650000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.903931890000000,  0.374559590000000,  0.708112350000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.374559590000000,  0.903931890000000,  0.208112350000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.096068110000000,  0.625440410000000,  0.291887650000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.031923540000000,  0.184336880000000,  0.127811120000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.815663120000000,  0.968076460000000,  0.372188880000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.968076460000000,  0.815663120000000,  0.872188880000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.184336880000000,  0.031923540000000,  0.627811120000000 ]    mass: 15.999400  - symbol: Na # 13    coordinates: [  0.699174930000000,  0.300825070000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 14    coordinates: [  0.300825070000000,  0.699174930000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Al # 15    coordinates: [  0.093076110000000,  0.906923890000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 16    coordinates: [  0.906923890000000,  0.093076110000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Si # 17    coordinates: [  0.195934970000000,  0.384064630000000,  0.225400440000000 ]    mass: 28.085500  - symbol: Si # 18    coordinates: [  0.615935370000000,  0.804065030000000,  0.274599560000000 ]    mass: 28.085500  - symbol: Si # 19    coordinates: [  0.804065030000000,  0.615935370000000,  0.774599560000000 ]    mass: 28.085500  - symbol: Si # 20    coordinates: [  0.384064630000000,  0.195934970000000,  0.725400440000000 ]    mass: 28.085500  reciprocal_lattice: # without 2pi  - [     0.105570144464359,    -0.116423171464916,     0.033660320605022 ] # a*  - [     0.105570144464359,     0.116423171464916,     0.033660320605022 ] # b*  - [    -0.000271940848751,     0.000000000000000,     0.200071941260723 ] # c*unit_cell:  lattice:  - [     9.468271700000001,     0.000000000000000,     0.012869420000000 ] # a  - [     0.000000000000000,     8.589355429999999,     0.000000000000000 ] # b  - [    -1.592952310000000,     0.000000000000000,     4.996036950000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.853888100000000,  0.493079400000000,  0.504632760000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.146111900000000,  0.493079400000000,  0.995367240000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.146111900000000,  0.506920600000000,  0.495367240000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.853888100000000,  0.506920600000000,  0.004632760000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.860754260000000,  0.235313850000000,  0.791887650000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.139245740000000,  0.235313850000000,  0.708112350000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.139245740000000,  0.764686150000000,  0.208112350000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.860754260000000,  0.764686150000000,  0.291887650000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.608130210000000,  0.576206670000000,  0.127811120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.391869790000000,  0.576206670000000,  0.372188880000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.391869790000000,  0.423793330000000,  0.872188880000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.608130210000000,  0.423793330000000,  0.627811120000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.353888100000000,  0.993079400000000,  0.504632760000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.646111900000000,  0.993079400000000,  0.995367240000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.646111900000000,  0.006920600000000,  0.495367240000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.353888100000000,  0.006920600000000,  0.004632760000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.360754260000000,  0.735313850000000,  0.791887650000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.639245740000000,  0.735313850000000,  0.708112350000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.639245740000000,  0.264686150000000,  0.208112350000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.360754260000000,  0.264686150000000,  0.291887650000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.108130210000000,  0.076206670000000,  0.127811120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.891869790000000,  0.076206670000000,  0.372188880000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.891869790000000,  0.923793330000000,  0.872188880000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.108130210000000,  0.923793330000000,  0.627811120000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Na # 25    coordinates: [  0.000000000000000,  0.300825070000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.000000000000000,  0.699174930000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Na # 27    coordinates: [  0.500000000000000,  0.800825070000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 28    coordinates: [  0.500000000000000,  0.199174930000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Al # 29    coordinates: [  0.000000000000000,  0.906923890000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 30    coordinates: [  0.000000000000000,  0.093076110000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 30  - symbol: Al # 31    coordinates: [  0.500000000000000,  0.406923890000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 32    coordinates: [  0.500000000000000,  0.593076110000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 30  - symbol: Si # 33    coordinates: [  0.789999800000000,  0.594064830000000,  0.225400440000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 34    coordinates: [  0.210000200000000,  0.594064830000000,  0.274599560000000 ]    mass: 28.085500    reduced_to: 34  - symbol: Si # 35    coordinates: [  0.210000200000000,  0.405935170000000,  0.774599560000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 36    coordinates: [  0.789999800000000,  0.405935170000000,  0.725400440000000 ]    mass: 28.085500    reduced_to: 36  - symbol: Si # 37    coordinates: [  0.289999800000000,  0.094064830000000,  0.225400440000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 38    coordinates: [  0.710000200000000,  0.094064830000000,  0.274599560000000 ]    mass: 28.085500    reduced_to: 34  - symbol: Si # 39    coordinates: [  0.710000200000000,  0.905935170000000,  0.774599560000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 40    coordinates: [  0.289999800000000,  0.905935170000000,  0.725400440000000 ]    mass: 28.085500    reduced_to: 36supercell:  lattice:  - [     9.468271700000001,     0.000000000000000,     0.012869420000000 ] # a  - [     0.000000000000000,     8.589355429999999,     0.000000000000000 ] # b  - [    -3.185904620000000,     0.000000000000000,     9.992073899999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.853888100000000,  0.493079400000000,  0.252316380000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.853888100000000,  0.493079400000000,  0.752316380000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.146111900000000,  0.493079400000000,  0.497683620000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.146111900000000,  0.493079400000000,  0.997683620000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.146111900000000,  0.506920600000000,  0.247683620000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.146111900000000,  0.506920600000000,  0.747683620000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.853888100000000,  0.506920600000000,  0.002316380000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.853888100000000,  0.506920600000000,  0.502316380000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.860754260000000,  0.235313850000000,  0.395943825000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.860754260000000,  0.235313850000000,  0.895943825000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.139245740000000,  0.235313850000000,  0.354056175000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.139245740000000,  0.235313850000000,  0.854056175000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.139245740000000,  0.764686150000000,  0.104056175000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.139245740000000,  0.764686150000000,  0.604056175000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.860754260000000,  0.764686150000000,  0.145943825000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.860754260000000,  0.764686150000000,  0.645943825000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.608130210000000,  0.576206670000000,  0.063905560000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.608130210000000,  0.576206670000000,  0.563905560000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.391869790000000,  0.576206670000000,  0.186094440000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.391869790000000,  0.576206670000000,  0.686094440000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.391869790000000,  0.423793330000000,  0.436094440000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.391869790000000,  0.423793330000000,  0.936094440000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.608130210000000,  0.423793330000000,  0.313905560000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.608130210000000,  0.423793330000000,  0.813905560000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.353888100000000,  0.993079400000000,  0.252316380000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.353888100000000,  0.993079400000000,  0.752316380000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.646111900000000,  0.993079400000000,  0.497683620000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.646111900000000,  0.993079400000000,  0.997683620000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 29    coordinates: [  0.646111900000000,  0.006920600000000,  0.247683620000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.646111900000000,  0.006920600000000,  0.747683620000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.353888100000000,  0.006920600000000,  0.002316380000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.353888100000000,  0.006920600000000,  0.502316380000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.360754260000000,  0.735313850000000,  0.395943825000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.360754260000000,  0.735313850000000,  0.895943825000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.639245740000000,  0.735313850000000,  0.354056175000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.639245740000000,  0.735313850000000,  0.854056175000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.639245740000000,  0.264686150000000,  0.104056175000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.639245740000000,  0.264686150000000,  0.604056175000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.360754260000000,  0.264686150000000,  0.145943825000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.360754260000000,  0.264686150000000,  0.645943825000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.108130210000000,  0.076206670000000,  0.063905560000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.108130210000000,  0.076206670000000,  0.563905560000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.891869790000000,  0.076206670000000,  0.186094440000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.891869790000000,  0.076206670000000,  0.686094440000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.891869790000000,  0.923793330000000,  0.436094440000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.891869790000000,  0.923793330000000,  0.936094440000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.108130210000000,  0.923793330000000,  0.313905560000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.108130210000000,  0.923793330000000,  0.813905560000000 ]    mass: 15.999400    reduced_to: 23  - symbol: Na # 49    coordinates: [  0.000000000000000,  0.300825070000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.000000000000000,  0.300825070000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 51    coordinates: [  0.000000000000000,  0.699174930000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 52    coordinates: [  0.000000000000000,  0.699174930000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 53    coordinates: [  0.500000000000000,  0.800825070000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 54    coordinates: [  0.500000000000000,  0.800825070000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 55    coordinates: [  0.500000000000000,  0.199174930000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 56    coordinates: [  0.500000000000000,  0.199174930000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Al # 57    coordinates: [  0.000000000000000,  0.906923890000000,  0.125000000000000 ]    mass: 26.981539    reduced_to: 57  - symbol: Al # 58    coordinates: [  0.000000000000000,  0.906923890000000,  0.625000000000000 ]    mass: 26.981539    reduced_to: 57  - symbol: Al # 59    coordinates: [  0.000000000000000,  0.093076110000000,  0.375000000000000 ]    mass: 26.981539    reduced_to: 59  - symbol: Al # 60    coordinates: [  0.000000000000000,  0.093076110000000,  0.875000000000000 ]    mass: 26.981539    reduced_to: 59  - symbol: Al # 61    coordinates: [  0.500000000000000,  0.406923890000000,  0.125000000000000 ]    mass: 26.981539    reduced_to: 57  - symbol: Al # 62    coordinates: [  0.500000000000000,  0.406923890000000,  0.625000000000000 ]    mass: 26.981539    reduced_to: 57  - symbol: Al # 63    coordinates: [  0.500000000000000,  0.593076110000000,  0.375000000000000 ]    mass: 26.981539    reduced_to: 59  - symbol: Al # 64    coordinates: [  0.500000000000000,  0.593076110000000,  0.875000000000000 ]    mass: 26.981539    reduced_to: 59  - symbol: Si # 65    coordinates: [  0.789999800000000,  0.594064830000000,  0.112700220000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 66    coordinates: [  0.789999800000000,  0.594064830000000,  0.612700220000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 67    coordinates: [  0.210000200000000,  0.594064830000000,  0.137299780000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Si # 68    coordinates: [  0.210000200000000,  0.594064830000000,  0.637299780000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Si # 69    coordinates: [  0.210000200000000,  0.405935170000000,  0.387299780000000 ]    mass: 28.085500    reduced_to: 69  - symbol: Si # 70    coordinates: [  0.210000200000000,  0.405935170000000,  0.887299780000000 ]    mass: 28.085500    reduced_to: 69  - symbol: Si # 71    coordinates: [  0.789999800000000,  0.405935170000000,  0.362700220000000 ]    mass: 28.085500    reduced_to: 71  - symbol: Si # 72    coordinates: [  0.789999800000000,  0.405935170000000,  0.862700220000000 ]    mass: 28.085500    reduced_to: 71  - symbol: Si # 73    coordinates: [  0.289999800000000,  0.094064830000000,  0.112700220000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 74    coordinates: [  0.289999800000000,  0.094064830000000,  0.612700220000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 75    coordinates: [  0.710000200000000,  0.094064830000000,  0.137299780000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Si # 76    coordinates: [  0.710000200000000,  0.094064830000000,  0.637299780000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Si # 77    coordinates: [  0.710000200000000,  0.905935170000000,  0.387299780000000 ]    mass: 28.085500    reduced_to: 69  - symbol: Si # 78    coordinates: [  0.710000200000000,  0.905935170000000,  0.887299780000000 ]    mass: 28.085500    reduced_to: 69  - symbol: Si # 79    coordinates: [  0.289999800000000,  0.905935170000000,  0.362700220000000 ]    mass: 28.085500    reduced_to: 71  - symbol: Si # 80    coordinates: [  0.289999800000000,  0.905935170000000,  0.862700220000000 ]    mass: 28.085500    reduced_to: 71displacements:- atom:    1  displacement:    [   0.0099999907626813,  0.0000000000000000,  0.0000135921406988 ]  forces:  - [  -0.1577596300000000, -0.0647262700000000,  0.0787001000000000 ]  - 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