# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ee5e77ae-6a81-4488-a122-5271d330967e/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 NaIn(SiO3)2 / C2/c (15) / materials id 6333](https://mdr.nims.go.jp/datasets/f490b762-b14f-4102-aade-bc6e4cd2f557)

## 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:  - [     4.979109990000000,    -4.577664120000000,     0.005394795000000 ] # a  - [     4.979109990000000,     4.577664120000000,     0.005394795000000 ] # b  - [    -1.618366970000000,     0.000000000000000,     5.149854410000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.603451290000000,  0.110388070000000,  0.321238480000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.638751910000000,  0.662439390000000,  0.980715740000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.662439390000000,  0.638751910000000,  0.480715740000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.361248090000000,  0.337560610000000,  0.019284260000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.800646940000000,  0.961696900000000,  0.846818150000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.038303100000000,  0.199353060000000,  0.653181850000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.889611930000000,  0.396548710000000,  0.178761520000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.961696900000000,  0.800646940000000,  0.346818150000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.396548710000000,  0.889611930000000,  0.678761520000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.110388070000000,  0.603451290000000,  0.821238480000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.199353060000000,  0.038303100000000,  0.153181850000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.337560610000000,  0.361248090000000,  0.519284260000000 ]    mass: 15.999400  - symbol: Na # 13    coordinates: [  0.698014710000000,  0.301985290000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 14    coordinates: [  0.301985290000000,  0.698014710000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Si # 15    coordinates: [  0.794978820000000,  0.621630440000000,  0.251546980000000 ]    mass: 28.085500  - symbol: Si # 16    coordinates: [  0.378369560000000,  0.205021180000000,  0.248453020000000 ]    mass: 28.085500  - symbol: Si # 17    coordinates: [  0.621630440000000,  0.794978820000000,  0.751546980000000 ]    mass: 28.085500  - symbol: Si # 18    coordinates: [  0.205021180000000,  0.378369560000000,  0.748453020000000 ]    mass: 28.085500  - symbol: In # 19    coordinates: [  0.105007170000000,  0.894992830000000,  0.750000000000000 ]    mass: 114.818000  - symbol: In # 20    coordinates: [  0.894992830000000,  0.105007170000000,  0.250000000000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [     0.100385372805708,    -0.109226012851288,     0.031546595046343 ] # a*  - [     0.100385372805708,     0.109226012851288,     0.031546595046343 ] # b*  - [    -0.000210319929136,     0.000000000000000,     0.194114152670493 ] # c*unit_cell:  lattice:  - [     9.958219980000001,     0.000000000000000,     0.010789590000000 ] # a  - [     0.000000000000000,     9.155328239999999,     0.000000000000000 ] # b  - [    -1.618366970000000,     0.000000000000000,     5.149854410000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.356919680000000,  0.753468390000000,  0.321238480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.650595650000000,  0.011843740000000,  0.980715740000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.650595650000000,  0.988156260000000,  0.480715740000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.349404350000000,  0.988156260000000,  0.019284260000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.881171920000000,  0.080524980000000,  0.846818150000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.118828080000000,  0.080524980000000,  0.653181850000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.643080320000000,  0.753468390000000,  0.178761520000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.881171920000000,  0.919475020000000,  0.346818150000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.643080320000000,  0.246531610000000,  0.678761520000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.356919680000000,  0.246531610000000,  0.821238480000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.118828080000000,  0.919475020000000,  0.153181850000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.349404350000000,  0.011843740000000,  0.519284260000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.856919680000000,  0.253468390000000,  0.321238480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.150595650000000,  0.511843740000000,  0.980715740000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.150595650000000,  0.488156260000000,  0.480715740000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.849404350000000,  0.488156260000000,  0.019284260000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.381171920000000,  0.580524980000000,  0.846818150000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.618828080000000,  0.580524980000000,  0.653181850000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.143080320000000,  0.253468390000000,  0.178761520000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.381171920000000,  0.419475020000000,  0.346818150000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.143080320000000,  0.746531610000000,  0.678761520000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.856919680000000,  0.746531610000000,  0.821238480000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.618828080000000,  0.419475020000000,  0.153181850000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.849404350000000,  0.511843740000000,  0.519284260000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Na # 25    coordinates: [  0.500000000000000,  0.801985290000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.500000000000000,  0.198014710000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Na # 27    coordinates: [  0.000000000000000,  0.301985290000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 28    coordinates: [  0.000000000000000,  0.698014710000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Si # 29    coordinates: [  0.708304630000000,  0.913325810000000,  0.251546980000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 30    coordinates: [  0.291695370000000,  0.913325810000000,  0.248453020000000 ]    mass: 28.085500    reduced_to: 30  - symbol: Si # 31    coordinates: [  0.708304630000000,  0.086674190000000,  0.751546980000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 32    coordinates: [  0.291695370000000,  0.086674190000000,  0.748453020000000 ]    mass: 28.085500    reduced_to: 32  - symbol: Si # 33    coordinates: [  0.208304630000000,  0.413325810000000,  0.251546980000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 34    coordinates: [  0.791695370000000,  0.413325810000000,  0.248453020000000 ]    mass: 28.085500    reduced_to: 30  - symbol: Si # 35    coordinates: [  0.208304630000000,  0.586674190000000,  0.751546980000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 36    coordinates: [  0.791695370000000,  0.586674190000000,  0.748453020000000 ]    mass: 28.085500    reduced_to: 32  - symbol: In # 37    coordinates: [  0.500000000000000,  0.394992830000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 37  - symbol: In # 38    coordinates: [  0.500000000000000,  0.605007170000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 38  - symbol: In # 39    coordinates: [  0.000000000000000,  0.894992830000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 37  - symbol: In # 40    coordinates: [  0.000000000000000,  0.105007170000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 38supercell:  lattice:  - [     9.958219980000001,     0.000000000000000,     0.010789590000000 ] # a  - [     0.000000000000000,     9.155328239999999,     0.000000000000000 ] # b  - [    -3.236733940000000,     0.000000000000000,    10.299708819999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.356919680000000,  0.753468390000000,  0.160619240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.356919680000000,  0.753468390000000,  0.660619240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.650595650000000,  0.011843740000000,  0.490357870000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.650595650000000,  0.011843740000000,  0.990357870000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.650595650000000,  0.988156260000000,  0.240357870000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.650595650000000,  0.988156260000000,  0.740357870000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.349404350000000,  0.988156260000000,  0.009642130000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.349404350000000,  0.988156260000000,  0.509642130000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.881171920000000,  0.080524980000000,  0.423409075000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.881171920000000,  0.080524980000000,  0.923409075000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.118828080000000,  0.080524980000000,  0.326590925000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.118828080000000,  0.080524980000000,  0.826590925000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.643080320000000,  0.753468390000000,  0.089380760000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.643080320000000,  0.753468390000000,  0.589380760000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.881171920000000,  0.919475020000000,  0.173409075000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.881171920000000,  0.919475020000000,  0.673409075000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.643080320000000,  0.246531610000000,  0.339380760000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.643080320000000,  0.246531610000000,  0.839380760000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.356919680000000,  0.246531610000000,  0.410619240000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.356919680000000,  0.246531610000000,  0.910619240000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.118828080000000,  0.919475020000000,  0.076590925000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.118828080000000,  0.919475020000000,  0.576590925000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.349404350000000,  0.011843740000000,  0.259642130000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.349404350000000,  0.011843740000000,  0.759642130000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.856919680000000,  0.253468390000000,  0.160619240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.856919680000000,  0.253468390000000,  0.660619240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.150595650000000,  0.511843740000000,  0.490357870000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.150595650000000,  0.511843740000000,  0.990357870000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 29    coordinates: [  0.150595650000000,  0.488156260000000,  0.240357870000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.150595650000000,  0.488156260000000,  0.740357870000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.849404350000000,  0.488156260000000,  0.009642130000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.849404350000000,  0.488156260000000,  0.509642130000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.381171920000000,  0.580524980000000,  0.423409075000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.381171920000000,  0.580524980000000,  0.923409075000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.618828080000000,  0.580524980000000,  0.326590925000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.618828080000000,  0.580524980000000,  0.826590925000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.143080320000000,  0.253468390000000,  0.089380760000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.143080320000000,  0.253468390000000,  0.589380760000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.381171920000000,  0.419475020000000,  0.173409075000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.381171920000000,  0.419475020000000,  0.673409075000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.143080320000000,  0.746531610000000,  0.339380760000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.143080320000000,  0.746531610000000,  0.839380760000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.856919680000000,  0.746531610000000,  0.410619240000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.856919680000000,  0.746531610000000,  0.910619240000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.618828080000000,  0.419475020000000,  0.076590925000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.618828080000000,  0.419475020000000,  0.576590925000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.849404350000000,  0.511843740000000,  0.259642130000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.849404350000000,  0.511843740000000,  0.759642130000000 ]    mass: 15.999400    reduced_to: 23  - symbol: Na # 49    coordinates: [  0.500000000000000,  0.801985290000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.500000000000000,  0.801985290000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 51    coordinates: [  0.500000000000000,  0.198014710000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 52    coordinates: [  0.500000000000000,  0.198014710000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 53    coordinates: [  0.000000000000000,  0.301985290000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 54    coordinates: [  0.000000000000000,  0.301985290000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 55    coordinates: [  0.000000000000000,  0.698014710000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 56    coordinates: [  0.000000000000000,  0.698014710000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Si # 57    coordinates: [  0.708304630000000,  0.913325810000000,  0.125773490000000 ]    mass: 28.085500    reduced_to: 57  - symbol: Si # 58    coordinates: [  0.708304630000000,  0.913325810000000,  0.625773490000000 ]    mass: 28.085500    reduced_to: 57  - symbol: Si # 59    coordinates: [  0.291695370000000,  0.913325810000000,  0.124226510000000 ]    mass: 28.085500    reduced_to: 59  - symbol: Si # 60    coordinates: [  0.291695370000000,  0.913325810000000,  0.624226510000000 ]    mass: 28.085500    reduced_to: 59  - symbol: Si # 61    coordinates: [  0.708304630000000,  0.086674190000000,  0.375773490000000 ]    mass: 28.085500    reduced_to: 61  - symbol: Si # 62    coordinates: [  0.708304630000000,  0.086674190000000,  0.875773490000000 ]    mass: 28.085500    reduced_to: 61  - symbol: Si # 63    coordinates: [  0.291695370000000,  0.086674190000000,  0.374226510000000 ]    mass: 28.085500    reduced_to: 63  - symbol: Si # 64    coordinates: [  0.291695370000000,  0.086674190000000,  0.874226510000000 ]    mass: 28.085500    reduced_to: 63  - symbol: Si # 65    coordinates: [  0.208304630000000,  0.413325810000000,  0.125773490000000 ]    mass: 28.085500    reduced_to: 57  - symbol: Si # 66    coordinates: [  0.208304630000000,  0.413325810000000,  0.625773490000000 ]    mass: 28.085500    reduced_to: 57  - symbol: Si # 67    coordinates: [  0.791695370000000,  0.413325810000000,  0.124226510000000 ]    mass: 28.085500    reduced_to: 59  - symbol: Si # 68    coordinates: [  0.791695370000000,  0.413325810000000,  0.624226510000000 ]    mass: 28.085500    reduced_to: 59  - symbol: Si # 69    coordinates: [  0.208304630000000,  0.586674190000000,  0.375773490000000 ]    mass: 28.085500    reduced_to: 61  - symbol: Si # 70    coordinates: [  0.208304630000000,  0.586674190000000,  0.875773490000000 ]    mass: 28.085500    reduced_to: 61  - symbol: Si # 71    coordinates: [  0.791695370000000,  0.586674190000000,  0.374226510000000 ]    mass: 28.085500    reduced_to: 63  - symbol: Si # 72    coordinates: [  0.791695370000000,  0.586674190000000,  0.874226510000000 ]    mass: 28.085500    reduced_to: 63  - symbol: In # 73    coordinates: [  0.500000000000000,  0.394992830000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 73  - symbol: In # 74    coordinates: [  0.500000000000000,  0.394992830000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 73  - symbol: In # 75    coordinates: [  0.500000000000000,  0.605007170000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 75  - symbol: In # 76    coordinates: [  0.500000000000000,  0.605007170000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 75  - symbol: In # 77    coordinates: [  0.000000000000000,  0.894992830000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 73  - symbol: In # 78    coordinates: [  0.000000000000000,  0.894992830000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 73  - symbol: In # 79    coordinates: [  0.000000000000000,  0.105007170000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 75  - symbol: In # 80    coordinates: [  0.000000000000000,  0.105007170000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 75displacements:- atom:    1  displacement:    [   0.0099999941302977,  0.0000000000000000,  0.0000108348516989 ]  forces:  - [  -0.1311763600000000,  0.1495544600000000, -0.0094546700000000 ]  - 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