# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9c933699-f32e-49d5-9a6e-2f689294e1c2/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_12_12_1 (19) / materials id 556771](https://mdr.nims.go.jp/datasets/019e7690-3bce-495e-9e04-0396a6371bfe)

## 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_12_12_1"  number: 19  Hall_symbol: "P 2ac 2ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.347060640000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.575417370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.946118309999999 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.984267790000000,  0.852863140000000,  0.089025870000000 ]    mass: 144.242000  - symbol: Nd # 2    coordinates: [  0.015732210000000,  0.352863140000000,  0.410974130000000 ]    mass: 144.242000  - symbol: Nd # 3    coordinates: [  0.484267790000000,  0.647136860000000,  0.910974130000000 ]    mass: 144.242000  - symbol: Nd # 4    coordinates: [  0.012204440000000,  0.947026730000000,  0.769526780000000 ]    mass: 144.242000  - symbol: Nd # 5    coordinates: [  0.512204440000000,  0.552973270000000,  0.230473220000000 ]    mass: 144.242000  - symbol: Nd # 6    coordinates: [  0.987795560000000,  0.447026730000000,  0.730473220000000 ]    mass: 144.242000  - symbol: Nd # 7    coordinates: [  0.515732210000000,  0.147136860000000,  0.589025870000000 ]    mass: 144.242000  - symbol: Nd # 8    coordinates: [  0.487795560000000,  0.052973270000000,  0.269526780000000 ]    mass: 144.242000  - symbol: Si # 9    coordinates: [  0.016171890000000,  0.251892530000000,  0.179622320000000 ]    mass: 28.085500  - symbol: Si # 10    coordinates: [  0.517745950000000,  0.997097880000000,  0.974810830000000 ]    mass: 28.085500  - symbol: Si # 11    coordinates: [  0.982254050000000,  0.002902120000000,  0.474810830000000 ]    mass: 28.085500  - symbol: Si # 12    coordinates: [  0.483828110000000,  0.748107470000000,  0.679622320000000 ]    mass: 28.085500  - symbol: Si # 13    coordinates: [  0.983828110000000,  0.751892530000000,  0.320377680000000 ]    mass: 28.085500  - symbol: Si # 14    coordinates: [  0.017745950000000,  0.502902120000000,  0.025189170000000 ]    mass: 28.085500  - symbol: Si # 15    coordinates: [  0.516171890000000,  0.248107470000000,  0.820377680000000 ]    mass: 28.085500  - symbol: Si # 16    coordinates: [  0.482254050000000,  0.497097880000000,  0.525189170000000 ]    mass: 28.085500  - symbol: O  # 17    coordinates: [  0.748658010000000,  0.894378410000000,  0.924206420000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.751341990000000,  0.105621590000000,  0.424206420000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.912253330000000,  0.568536140000000,  0.321833580000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.246874750000000,  0.325203240000000,  0.247158510000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.989629680000000,  0.821836000000000,  0.437856680000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.010370320000000,  0.321836000000000,  0.062143320000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.071042620000000,  0.515803410000000,  0.902680230000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.571042620000000,  0.984196590000000,  0.097319770000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.412253330000000,  0.931463860000000,  0.678166420000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.428957380000000,  0.484196590000000,  0.402680230000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.261936720000000,  0.903753820000000,  0.938721100000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.738063280000000,  0.403753820000000,  0.561278900000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.251341990000000,  0.394378410000000,  0.575793580000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.248658010000000,  0.605621590000000,  0.075793580000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.745575040000000,  0.715093630000000,  0.740637420000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.245575040000000,  0.784906370000000,  0.259362580000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.746874750000000,  0.174796760000000,  0.752841490000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.753125250000000,  0.825203240000000,  0.252841490000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.489629680000000,  0.678164000000000,  0.562143320000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.254424960000000,  0.215093630000000,  0.759362580000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.510370320000000,  0.178164000000000,  0.937856680000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.754424960000000,  0.284906370000000,  0.240637420000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.761936720000000,  0.596246180000000,  0.061278900000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.253125250000000,  0.674796760000000,  0.747158510000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.238063280000000,  0.096246180000000,  0.438721100000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.087746670000000,  0.068536140000000,  0.178166420000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.928957380000000,  0.015803410000000,  0.597319770000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.587746670000000,  0.431463860000000,  0.821833580000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.187018638337343,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.116612399939666,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.077243230445961 ] # c*unit_cell:  lattice:  - [     5.347060640000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.575417370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.946118309999999 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.984267790000000,  0.852863140000000,  0.089025870000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.015732210000000,  0.352863140000000,  0.410974130000000 ]    mass: 144.242000    reduced_to: 2  - symbol: Nd # 3    coordinates: [  0.484267790000000,  0.647136860000000,  0.910974130000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 4    coordinates: [  0.012204440000000,  0.947026730000000,  0.769526780000000 ]    mass: 144.242000    reduced_to: 4  - symbol: Nd # 5    coordinates: [  0.512204440000000,  0.552973270000000,  0.230473220000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.987795560000000,  0.447026730000000,  0.730473220000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Nd # 7    coordinates: [  0.515732210000000,  0.147136860000000,  0.589025870000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.487795560000000,  0.052973270000000,  0.269526780000000 ]    mass: 144.242000    reduced_to: 8  - symbol: Si # 9    coordinates: [  0.016171890000000,  0.251892530000000,  0.179622320000000 ]    mass: 28.085500    reduced_to: 9  - symbol: Si # 10    coordinates: [  0.517745950000000,  0.997097880000000,  0.974810830000000 ]    mass: 28.085500    reduced_to: 10  - symbol: Si # 11    coordinates: [  0.982254050000000,  0.002902120000000,  0.474810830000000 ]    mass: 28.085500    reduced_to: 11  - symbol: Si # 12    coordinates: [  0.483828110000000,  0.748107470000000,  0.679622320000000 ]    mass: 28.085500    reduced_to: 12  - symbol: Si # 13    coordinates: [  0.983828110000000,  0.751892530000000,  0.320377680000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 14    coordinates: [  0.017745950000000,  0.502902120000000,  0.025189170000000 ]    mass: 28.085500    reduced_to: 14  - symbol: Si # 15    coordinates: [  0.516171890000000,  0.248107470000000,  0.820377680000000 ]    mass: 28.085500    reduced_to: 15  - symbol: Si # 16    coordinates: [  0.482254050000000,  0.497097880000000,  0.525189170000000 ]    mass: 28.085500    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.748658010000000,  0.894378410000000,  0.924206420000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.751341990000000,  0.105621590000000,  0.424206420000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.912253330000000,  0.568536140000000,  0.321833580000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.246874750000000,  0.325203240000000,  0.247158510000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.989629680000000,  0.821836000000000,  0.437856680000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.010370320000000,  0.321836000000000,  0.062143320000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.071042620000000,  0.515803410000000,  0.902680230000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.571042620000000,  0.984196590000000,  0.097319770000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.412253330000000,  0.931463860000000,  0.678166420000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.428957380000000,  0.484196590000000,  0.402680230000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.261936720000000,  0.903753820000000,  0.938721100000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.738063280000000,  0.403753820000000,  0.561278900000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.251341990000000,  0.394378410000000,  0.575793580000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.248658010000000,  0.605621590000000,  0.075793580000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.745575040000000,  0.715093630000000,  0.740637420000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.245575040000000,  0.784906370000000,  0.259362580000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.746874750000000,  0.174796760000000,  0.752841490000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.753125250000000,  0.825203240000000,  0.252841490000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.489629680000000,  0.678164000000000,  0.562143320000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.254424960000000,  0.215093630000000,  0.759362580000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.510370320000000,  0.178164000000000,  0.937856680000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.754424960000000,  0.284906370000000,  0.240637420000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.761936720000000,  0.596246180000000,  0.061278900000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.253125250000000,  0.674796760000000,  0.747158510000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.238063280000000,  0.096246180000000,  0.438721100000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.087746670000000,  0.068536140000000,  0.178166420000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.928957380000000,  0.015803410000000,  0.597319770000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.587746670000000,  0.431463860000000,  0.821833580000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [    10.694121279999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.575417370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.946118309999999 ] # c  points:  - symbol: Nd # 1    coordinates: [  0.492133895000000,  0.852863140000000,  0.089025870000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 2    coordinates: [  0.992133895000000,  0.852863140000000,  0.089025870000000 ]    mass: 144.242000    reduced_to: 1  - symbol: Nd # 3    coordinates: [  0.007866105000000,  0.352863140000000,  0.410974130000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 4    coordinates: [  0.507866105000000,  0.352863140000000,  0.410974130000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 5    coordinates: [  0.242133895000000,  0.647136860000000,  0.910974130000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.742133895000000,  0.647136860000000,  0.910974130000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 7    coordinates: [  0.006102220000000,  0.947026730000000,  0.769526780000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.506102220000000,  0.947026730000000,  0.769526780000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 9    coordinates: [  0.256102220000000,  0.552973270000000,  0.230473220000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 10    coordinates: [  0.756102220000000,  0.552973270000000,  0.230473220000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 11    coordinates: [  0.493897780000000,  0.447026730000000,  0.730473220000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 12    coordinates: [  0.993897780000000,  0.447026730000000,  0.730473220000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 13    coordinates: [  0.257866105000000,  0.147136860000000,  0.589025870000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 14    coordinates: [  0.757866105000000,  0.147136860000000,  0.589025870000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 15    coordinates: [  0.243897780000000,  0.052973270000000,  0.269526780000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Nd # 16    coordinates: [  0.743897780000000,  0.052973270000000,  0.269526780000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Si # 17    coordinates: [  0.008085945000000,  0.251892530000000,  0.179622320000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 18    coordinates: [  0.508085945000000,  0.251892530000000,  0.179622320000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 19    coordinates: [  0.258872975000000,  0.997097880000000,  0.974810830000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 20    coordinates: [  0.758872975000000,  0.997097880000000,  0.974810830000000 ]    mass: 28.085500    reduced_to: 19  - symbol: Si # 21    coordinates: [  0.491127025000000,  0.002902120000000,  0.474810830000000 ]    mass: 28.085500    reduced_to: 21  - symbol: Si # 22    coordinates: [  0.991127025000000,  0.002902120000000,  0.474810830000000 ]    mass: 28.085500    reduced_to: 21  - symbol: Si # 23    coordinates: [  0.241914055000000,  0.748107470000000,  0.679622320000000 ]    mass: 28.085500    reduced_to: 23  - symbol: Si # 24    coordinates: [  0.741914055000000,  0.748107470000000,  0.679622320000000 ]    mass: 28.085500    reduced_to: 23  - symbol: Si # 25    coordinates: [  0.491914055000000,  0.751892530000000,  0.320377680000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 26    coordinates: [  0.991914055000000,  0.751892530000000,  0.320377680000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 27    coordinates: [  0.008872975000000,  0.502902120000000,  0.025189170000000 ]    mass: 28.085500    reduced_to: 27  - symbol: Si # 28    coordinates: [  0.508872975000000,  0.502902120000000,  0.025189170000000 ]    mass: 28.085500    reduced_to: 27  - symbol: Si # 29    coordinates: [  0.258085945000000,  0.248107470000000,  0.820377680000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 30    coordinates: [  0.758085945000000,  0.248107470000000,  0.820377680000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 31    coordinates: [  0.241127025000000,  0.497097880000000,  0.525189170000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 32    coordinates: [  0.741127025000000,  0.497097880000000,  0.525189170000000 ]    mass: 28.085500    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.374329005000000,  0.894378410000000,  0.924206420000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.874329005000000,  0.894378410000000,  0.924206420000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.375670995000000,  0.105621590000000,  0.424206420000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.875670995000000,  0.105621590000000,  0.424206420000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.456126665000000,  0.568536140000000,  0.321833580000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.956126665000000,  0.568536140000000,  0.321833580000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.123437375000000,  0.325203240000000,  0.247158510000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.623437375000000,  0.325203240000000,  0.247158510000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.494814840000000,  0.821836000000000,  0.437856680000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.994814840000000,  0.821836000000000,  0.437856680000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.005185160000000,  0.321836000000000,  0.062143320000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.505185160000000,  0.321836000000000,  0.062143320000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.035521310000000,  0.515803410000000,  0.902680230000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.535521310000000,  0.515803410000000,  0.902680230000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.285521310000000,  0.984196590000000,  0.097319770000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.785521310000000,  0.984196590000000,  0.097319770000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.206126665000000,  0.931463860000000,  0.678166420000000 ]    mass: 15.999400    reduced_to: 49  - 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