# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a2e9ec91-51b3-41f6-b57c-b647ed15b8f0/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 MgSiO3 / C2/c (15) / materials id 4321](https://mdr.nims.go.jp/datasets/f7b4a98e-ec3b-41a6-bb63-4f6fa7a8be41)

## 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:  - [     4.699989160000000,    -4.417969480000000,     0.032006615000000 ] # a  - [     4.699989160000000,     4.417969480000000,     0.032006615000000 ] # b  - [    -1.088394080000000,     0.000000000000000,     4.884693030000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.705024030000000,  0.587191510000000,  0.080850410000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.412808490000000,  0.294975970000000,  0.419149590000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.294975970000000,  0.412808490000000,  0.919149590000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.587191510000000,  0.705024030000000,  0.580850410000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.856083510000000,  0.385825710000000,  0.631728360000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.614174290000000,  0.143916490000000,  0.868271640000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.143916490000000,  0.614174290000000,  0.368271640000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.385825710000000,  0.856083510000000,  0.131728360000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.787232380000000,  0.970463500000000,  0.359459280000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.029536500000000,  0.212767620000000,  0.140540720000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.212767620000000,  0.029536500000000,  0.640540720000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.970463500000000,  0.787232380000000,  0.859459280000000 ]    mass: 15.999400  - symbol: Mg # 13    coordinates: [  0.095295580000000,  0.904704420000000,  0.250000000000000 ]    mass: 24.305000  - symbol: Mg # 14    coordinates: [  0.904704420000000,  0.095295580000000,  0.750000000000000 ]    mass: 24.305000  - symbol: Mg # 15    coordinates: [  0.727071510000000,  0.272928490000000,  0.250000000000000 ]    mass: 24.305000  - symbol: Mg # 16    coordinates: [  0.272928490000000,  0.727071510000000,  0.750000000000000 ]    mass: 24.305000  - symbol: Si # 17    coordinates: [  0.610758640000000,  0.792554220000000,  0.286386750000000 ]    mass: 28.085500  - symbol: Si # 18    coordinates: [  0.207445780000000,  0.389241360000000,  0.213613250000000 ]    mass: 28.085500  - symbol: Si # 19    coordinates: [  0.389241360000000,  0.207445780000000,  0.713613250000000 ]    mass: 28.085500  - symbol: Si # 20    coordinates: [  0.792554220000000,  0.610758640000000,  0.786386750000000 ]    mass: 28.085500  reciprocal_lattice: # without 2pi  - [     0.106222045830302,    -0.113174163439445,     0.023668108750570 ] # a*  - [     0.106222045830302,     0.113174163439445,     0.023668108750570 ] # b*  - [    -0.001392025293922,     0.000000000000000,     0.204410987912353 ] # c*unit_cell:  lattice:  - [     9.399978320000001,     0.000000000000000,     0.064013230000000 ] # a  - [     0.000000000000000,     8.835938960000000,     0.000000000000000 ] # b  - [    -1.088394080000000,     0.000000000000000,     4.884693030000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.146107770000000,  0.441083740000000,  0.080850410000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.853892230000000,  0.441083740000000,  0.419149590000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.853892230000000,  0.558916260000000,  0.919149590000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.146107770000000,  0.558916260000000,  0.580850410000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.120954610000000,  0.264871100000000,  0.631728360000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.879045390000000,  0.264871100000000,  0.868271640000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.879045390000000,  0.735128900000000,  0.368271640000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.120954610000000,  0.735128900000000,  0.131728360000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.378847940000000,  0.591615560000000,  0.359459280000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.621152060000000,  0.591615560000000,  0.140540720000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.621152060000000,  0.408384440000000,  0.640540720000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.378847940000000,  0.408384440000000,  0.859459280000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.646107770000000,  0.941083740000000,  0.080850410000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.353892230000000,  0.941083740000000,  0.419149590000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.353892230000000,  0.058916260000000,  0.919149590000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.646107770000000,  0.058916260000000,  0.580850410000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.620954610000000,  0.764871100000000,  0.631728360000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.379045390000000,  0.764871100000000,  0.868271640000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.379045390000000,  0.235128900000000,  0.368271640000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.620954610000000,  0.235128900000000,  0.131728360000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.878847940000000,  0.091615560000000,  0.359459280000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.121152060000000,  0.091615560000000,  0.140540720000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.121152060000000,  0.908384440000000,  0.640540720000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.878847940000000,  0.908384440000000,  0.859459280000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Mg # 25    coordinates: [  0.000000000000000,  0.904704420000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 26    coordinates: [  0.000000000000000,  0.095295580000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 26  - symbol: Mg # 27    coordinates: [  0.000000000000000,  0.272928490000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 27  - symbol: Mg # 28    coordinates: [  0.000000000000000,  0.727071510000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 28  - symbol: Mg # 29    coordinates: [  0.500000000000000,  0.404704420000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 30    coordinates: [  0.500000000000000,  0.595295580000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 26  - symbol: Mg # 31    coordinates: [  0.500000000000000,  0.772928490000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 27  - symbol: Mg # 32    coordinates: [  0.500000000000000,  0.227071510000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 28  - symbol: Si # 33    coordinates: [  0.201656430000000,  0.590897790000000,  0.286386750000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 34    coordinates: [  0.798343570000000,  0.590897790000000,  0.213613250000000 ]    mass: 28.085500    reduced_to: 34  - symbol: Si # 35    coordinates: [  0.798343570000000,  0.409102210000000,  0.713613250000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 36    coordinates: [  0.201656430000000,  0.409102210000000,  0.786386750000000 ]    mass: 28.085500    reduced_to: 36  - symbol: Si # 37    coordinates: [  0.701656430000000,  0.090897790000000,  0.286386750000000 ]    mass: 28.085500    reduced_to: 33  - symbol: Si # 38    coordinates: [  0.298343570000000,  0.090897790000000,  0.213613250000000 ]    mass: 28.085500    reduced_to: 34  - symbol: Si # 39    coordinates: [  0.298343570000000,  0.909102210000000,  0.713613250000000 ]    mass: 28.085500    reduced_to: 35  - symbol: Si # 40    coordinates: [  0.701656430000000,  0.909102210000000,  0.786386750000000 ]    mass: 28.085500    reduced_to: 36supercell:  lattice:  - [     9.399978320000001,     0.000000000000000,     0.064013230000000 ] # a  - [     0.000000000000000,     8.835938960000000,     0.000000000000000 ] # b  - [    -2.176788160000000,     0.000000000000000,     9.769386060000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.146107770000000,  0.441083740000000,  0.040425205000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.146107770000000,  0.441083740000000,  0.540425205000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.853892230000000,  0.441083740000000,  0.209574795000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.853892230000000,  0.441083740000000,  0.709574795000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.853892230000000,  0.558916260000000,  0.459574795000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.853892230000000,  0.558916260000000,  0.959574795000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.146107770000000,  0.558916260000000,  0.290425205000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.146107770000000,  0.558916260000000,  0.790425205000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.120954610000000,  0.264871100000000,  0.315864180000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.120954610000000,  0.264871100000000,  0.815864180000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.879045390000000,  0.264871100000000,  0.434135820000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.879045390000000,  0.264871100000000,  0.934135820000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.879045390000000,  0.735128900000000,  0.184135820000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.879045390000000,  0.735128900000000,  0.684135820000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.120954610000000,  0.735128900000000,  0.065864180000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.120954610000000,  0.735128900000000,  0.565864180000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.378847940000000,  0.591615560000000,  0.179729640000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.378847940000000,  0.591615560000000,  0.679729640000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.621152060000000,  0.591615560000000,  0.070270360000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.621152060000000,  0.591615560000000,  0.570270360000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.621152060000000,  0.408384440000000,  0.320270360000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.621152060000000,  0.408384440000000,  0.820270360000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.378847940000000,  0.408384440000000,  0.429729640000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.378847940000000,  0.408384440000000,  0.929729640000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.646107770000000,  0.941083740000000,  0.040425205000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.646107770000000,  0.941083740000000,  0.540425205000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.353892230000000,  0.941083740000000,  0.209574795000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.353892230000000,  0.941083740000000,  0.709574795000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 29    coordinates: [  0.353892230000000,  0.058916260000000,  0.459574795000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.353892230000000,  0.058916260000000,  0.959574795000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.646107770000000,  0.058916260000000,  0.290425205000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.646107770000000,  0.058916260000000,  0.790425205000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.620954610000000,  0.764871100000000,  0.315864180000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.620954610000000,  0.764871100000000,  0.815864180000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.379045390000000,  0.764871100000000,  0.434135820000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.379045390000000,  0.764871100000000,  0.934135820000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.379045390000000,  0.235128900000000,  0.184135820000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.379045390000000,  0.235128900000000,  0.684135820000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.620954610000000,  0.235128900000000,  0.065864180000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.620954610000000,  0.235128900000000,  0.565864180000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.878847940000000,  0.091615560000000,  0.179729640000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.878847940000000,  0.091615560000000,  0.679729640000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.121152060000000,  0.091615560000000,  0.070270360000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.121152060000000,  0.091615560000000,  0.570270360000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.121152060000000,  0.908384440000000,  0.320270360000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.121152060000000,  0.908384440000000,  0.820270360000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.878847940000000,  0.908384440000000,  0.429729640000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.878847940000000,  0.908384440000000,  0.929729640000000 ]    mass: 15.999400    reduced_to: 23  - symbol: Mg # 49    coordinates: [  0.000000000000000,  0.904704420000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 50    coordinates: [  0.000000000000000,  0.904704420000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 51    coordinates: [  0.000000000000000,  0.095295580000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 52    coordinates: [  0.000000000000000,  0.095295580000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 53    coordinates: [  0.000000000000000,  0.272928490000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 53  - symbol: Mg # 54    coordinates: [  0.000000000000000,  0.272928490000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 53  - symbol: Mg # 55    coordinates: [  0.000000000000000,  0.727071510000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 55  - symbol: Mg # 56    coordinates: [  0.000000000000000,  0.727071510000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 55  - symbol: Mg # 57    coordinates: [  0.500000000000000,  0.404704420000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 58    coordinates: [  0.500000000000000,  0.404704420000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 49  - symbol: Mg # 59    coordinates: [  0.500000000000000,  0.595295580000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 60    coordinates: [  0.500000000000000,  0.595295580000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 51  - symbol: Mg # 61    coordinates: [  0.500000000000000,  0.772928490000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 53  - symbol: Mg # 62    coordinates: [  0.500000000000000,  0.772928490000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 53  - symbol: Mg # 63    coordinates: [  0.500000000000000,  0.227071510000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 55  - symbol: Mg # 64    coordinates: [  0.500000000000000,  0.227071510000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 55  - symbol: Si # 65    coordinates: [  0.201656430000000,  0.590897790000000,  0.143193375000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 66    coordinates: [  0.201656430000000,  0.590897790000000,  0.643193375000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 67    coordinates: [  0.798343570000000,  0.590897790000000,  0.106806625000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Si # 68    coordinates: [  0.798343570000000,  0.590897790000000,  0.606806625000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Si # 69    coordinates: [  0.798343570000000,  0.409102210000000,  0.356806625000000 ]    mass: 28.085500    reduced_to: 69  - symbol: Si # 70    coordinates: [  0.798343570000000,  0.409102210000000,  0.856806625000000 ]    mass: 28.085500    reduced_to: 69  - symbol: Si # 71    coordinates: [  0.201656430000000,  0.409102210000000,  0.393193375000000 ]    mass: 28.085500    reduced_to: 71  - symbol: Si # 72    coordinates: [  0.201656430000000,  0.409102210000000,  0.893193375000000 ]    mass: 28.085500    reduced_to: 71  - symbol: Si # 73    coordinates: [  0.701656430000000,  0.090897790000000,  0.143193375000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 74    coordinates: [  0.701656430000000,  0.090897790000000,  0.643193375000000 ]    mass: 28.085500    reduced_to: 65  - symbol: Si # 75    coordinates: [  0.298343570000000,  0.090897790000000,  0.106806625000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Si # 76    coordinates: [  0.298343570000000,  0.090897790000000,  0.606806625000000 ]    mass: 28.085500    reduced_to: 67  - symbol: Si # 77    coordinates: [  0.298343570000000,  0.909102210000000,  0.356806625000000 ]    mass: 28.085500    reduced_to: 69  - symbol: Si # 78    coordinates: [  0.298343570000000,  0.909102210000000,  0.856806625000000 ]    mass: 28.085500    reduced_to: 69  - symbol: Si # 79    coordinates: [  0.701656430000000,  0.909102210000000,  0.393193375000000 ]    mass: 28.085500    reduced_to: 71  - symbol: Si # 80    coordinates: [  0.701656430000000,  0.909102210000000,  0.893193375000000 ]    mass: 28.085500    reduced_to: 71displacements:- atom:    1  displacement:    [   0.0099997681320734,  0.0000000000000000,  0.0000680977589090 ]  forces:  - [  -0.1305683300000000, -0.0091691100000000,  0.0555566800000000 ]  - 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