# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fd0f581e-19a3-4257-884e-f51097225326/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 CaAl4Si2(HO6)2 / Cc (9) / materials id 24469](https://mdr.nims.go.jp/datasets/cfff8c1e-f45a-4603-9d2f-61015d10e911)

## 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: "Cc"  number: 9  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,   1 ]primitive_cell:  lattice:  - [     2.553478515000000,    -4.420894420000000,     0.000902575000000 ] # a  - [     2.553478515000000,     4.420894420000000,     0.000902575000000 ] # b  - [    -1.875149200000000,     0.000000000000000,    19.074162269999999 ] # c  points:  - symbol: H  # 1    coordinates: [  0.703928070000000,  0.020278610000000,  0.561777260000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.020278610000000,  0.703928070000000,  0.061777260000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.297365580000000,  0.976019380000000,  0.440119910000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.976019380000000,  0.297365580000000,  0.940119910000000 ]    mass: 1.007940  - symbol: O  # 5    coordinates: [  0.889167550000000,  0.016579270000000,  0.553138570000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.016579270000000,  0.889167550000000,  0.053138570000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.111588780000000,  0.978847740000000,  0.448627520000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.978847740000000,  0.111588780000000,  0.948627520000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.869008170000000,  0.668674630000000,  0.681729230000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.668674630000000,  0.869008170000000,  0.181729230000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.103738650000000,  0.315310630000000,  0.320375870000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.315310630000000,  0.103738650000000,  0.820375870000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.507722840000000,  0.074111000000000,  0.670717120000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.074111000000000,  0.507722840000000,  0.170717120000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.592261120000000,  0.484059380000000,  0.948348550000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.484059380000000,  0.592261120000000,  0.448348550000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.395334600000000,  0.517045100000000,  0.061163930000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.517045100000000,  0.395334600000000,  0.561163930000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.350697460000000,  0.859836940000000,  0.940589790000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.859836940000000,  0.350697460000000,  0.440589790000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.630915110000000,  0.129720590000000,  0.053360820000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.129720590000000,  0.630915110000000,  0.553360820000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.541598790000000,  0.739331670000000,  0.821349670000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.739331670000000,  0.541598790000000,  0.321349670000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.442238260000000,  0.275086800000000,  0.180026050000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.275086800000000,  0.442238260000000,  0.680026050000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.951762830000000,  0.506892730000000,  0.831010820000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.506892730000000,  0.951762830000000,  0.331010820000000 ]    mass: 15.999400  - symbol: Al # 29    coordinates: [  0.194960040000000,  0.710262200000000,  0.643250300000000 ]    mass: 26.981539  - symbol: Al # 30    coordinates: [  0.710262200000000,  0.194960040000000,  0.143250300000000 ]    mass: 26.981539  - symbol: Al # 31    coordinates: [  0.332337150000000,  0.167617230000000,  0.000936020000000 ]    mass: 26.981539  - symbol: Al # 32    coordinates: [  0.167617230000000,  0.332337150000000,  0.500936020000000 ]    mass: 26.981539  - symbol: Al # 33    coordinates: [  0.665654950000000,  0.834196870000000,  0.000789210000000 ]    mass: 26.981539  - symbol: Al # 34    coordinates: [  0.834196870000000,  0.665654950000000,  0.500789210000000 ]    mass: 26.981539  - symbol: Al # 35    coordinates: [  0.465105820000000,  0.607478960000000,  0.358494510000000 ]    mass: 26.981539  - symbol: Al # 36    coordinates: [  0.607478960000000,  0.465105820000000,  0.858494510000000 ]    mass: 26.981539  - symbol: Si # 37    coordinates: [  0.392265660000000,  0.537922600000000,  0.146378200000000 ]    mass: 28.085500  - symbol: Si # 38    coordinates: [  0.537922600000000,  0.392265660000000,  0.646378200000000 ]    mass: 28.085500  - symbol: Si # 39    coordinates: [  0.287432000000000,  0.803911680000000,  0.855354140000000 ]    mass: 28.085500  - symbol: Si # 40    coordinates: [  0.803911680000000,  0.287432000000000,  0.355354140000000 ]    mass: 28.085500  - symbol: Ca # 41    coordinates: [  0.094378190000000,  0.905954250000000,  0.250862470000000 ]    mass: 40.078000  - symbol: Ca # 42    coordinates: [  0.905954250000000,  0.094378190000000,  0.750862470000000 ]    mass: 40.078000  reciprocal_lattice: # without 2pi  - [     0.195804516545248,    -0.113099285460882,     0.019249216681651 ] # a*  - [     0.195804516545248,     0.113099285460882,     0.019249216681651 ] # b*  - [    -0.000018530644651,     0.000000000000000,     0.052425120334079 ] # c*unit_cell:  lattice:  - [     5.106957030000000,     0.000000000000000,     0.001805150000000 ] # a  - [     0.000000000000000,     8.841788840000000,     0.000000000000000 ] # b  - [    -1.875149200000000,     0.000000000000000,    19.074162269999999 ] # c  points:  - symbol: H  # 1    coordinates: [  0.362103340000000,  0.658175270000000,  0.561777260000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.862103340000000,  0.841824730000000,  0.061777260000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.136692480000000,  0.839326900000000,  0.440119910000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.636692480000000,  0.660673100000000,  0.940119910000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.862103340000000,  0.158175270000000,  0.561777260000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 6    coordinates: [  0.362103340000000,  0.341824730000000,  0.061777260000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 7    coordinates: [  0.636692480000000,  0.339326900000000,  0.440119910000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 8    coordinates: [  0.136692480000000,  0.160673100000000,  0.940119910000000 ]    mass: 1.007940    reduced_to: 4  - symbol: O  # 9    coordinates: [  0.452873410000000,  0.563705860000000,  0.553138570000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.952873410000000,  0.936294140000000,  0.053138570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.045218260000000,  0.933629480000000,  0.448627520000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.545218260000000,  0.566370520000000,  0.948627520000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.768841400000000,  0.899833230000000,  0.681729230000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.268841400000000,  0.600166770000000,  0.181729230000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.709524640000000,  0.605785990000000,  0.320375870000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.209524640000000,  0.894214010000000,  0.820375870000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.290916920000000,  0.783194080000000,  0.670717120000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.790916920000000,  0.716805920000000,  0.170717120000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.538160250000000,  0.945899130000000,  0.948348550000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.038160250000000,  0.554100870000000,  0.448348550000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.956189850000000,  0.560855250000000,  0.061163930000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.456189850000000,  0.939144750000000,  0.561163930000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.105267200000000,  0.754569740000000,  0.940589790000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.605267200000000,  0.745430260000000,  0.440589790000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.380317850000000,  0.749402740000000,  0.053360820000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.880317850000000,  0.750597260000000,  0.553360820000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.140465230000000,  0.598866440000000,  0.821349670000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.640465230000000,  0.901133560000000,  0.321349670000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.358662530000000,  0.916424270000000,  0.180026050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.858662530000000,  0.583575730000000,  0.680026050000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.729327780000000,  0.777564950000000,  0.831010820000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.229327780000000,  0.722435050000000,  0.331010820000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.952873410000000,  0.063705860000000,  0.553138570000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.452873410000000,  0.436294140000000,  0.053138570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.545218260000000,  0.433629480000000,  0.448627520000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.045218260000000,  0.066370520000000,  0.948627520000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.268841400000000,  0.399833230000000,  0.681729230000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.768841400000000,  0.100166770000000,  0.181729230000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.209524640000000,  0.105785990000000,  0.320375870000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.709524640000000,  0.394214010000000,  0.820375870000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.790916920000000,  0.283194080000000,  0.670717120000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.290916920000000,  0.216805920000000,  0.170717120000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.038160250000000,  0.445899130000000,  0.948348550000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.538160250000000,  0.054100870000000,  0.448348550000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.456189850000000,  0.060855250000000,  0.061163930000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.956189850000000,  0.439144750000000,  0.561163930000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.605267200000000,  0.254569740000000,  0.940589790000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.105267200000000,  0.245430260000000,  0.440589790000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.880317850000000,  0.249402740000000,  0.053360820000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.380317850000000,  0.250597260000000,  0.553360820000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.640465230000000,  0.098866440000000,  0.821349670000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.140465230000000,  0.401133560000000,  0.321349670000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.858662530000000,  0.416424270000000,  0.180026050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.358662530000000,  0.083575730000000,  0.680026050000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.229327780000000,  0.277564950000000,  0.831010820000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.729327780000000,  0.222435050000000,  0.331010820000000 ]    mass: 15.999400    reduced_to: 32  - symbol: Al # 57    coordinates: [  0.952611120000000,  0.757651080000000,  0.643250300000000 ]    mass: 26.981539    reduced_to: 57  - symbol: Al # 58    coordinates: [  0.452611120000000,  0.742348920000000,  0.143250300000000 ]    mass: 26.981539    reduced_to: 58  - symbol: Al # 59    coordinates: [  0.249977190000000,  0.917640040000000,  0.000936020000000 ]    mass: 26.981539    reduced_to: 59  - symbol: Al # 60    coordinates: [  0.749977190000000,  0.582359960000000,  0.500936020000000 ]    mass: 26.981539    reduced_to: 60  - symbol: Al # 61    coordinates: [  0.249925910000000,  0.584270960000000,  0.000789210000000 ]    mass: 26.981539    reduced_to: 61  - symbol: Al # 62    coordinates: [  0.749925910000000,  0.915729040000000,  0.500789210000000 ]    mass: 26.981539    reduced_to: 62  - symbol: Al # 63    coordinates: [  0.036292390000000,  0.571186570000000,  0.358494510000000 ]    mass: 26.981539    reduced_to: 63  - symbol: Al # 64    coordinates: [  0.536292390000000,  0.928813430000000,  0.858494510000000 ]    mass: 26.981539    reduced_to: 64  - symbol: Al # 65    coordinates: [  0.452611120000000,  0.257651080000000,  0.643250300000000 ]    mass: 26.981539    reduced_to: 57  - symbol: Al # 66    coordinates: [  0.952611120000000,  0.242348920000000,  0.143250300000000 ]    mass: 26.981539    reduced_to: 58  - symbol: Al # 67    coordinates: [  0.749977190000000,  0.417640040000000,  0.000936020000000 ]    mass: 26.981539    reduced_to: 59  - symbol: Al # 68    coordinates: [  0.249977190000000,  0.082359960000000,  0.500936020000000 ]    mass: 26.981539    reduced_to: 60  - symbol: Al # 69    coordinates: [  0.749925910000000,  0.084270960000000,  0.000789210000000 ]    mass: 26.981539    reduced_to: 61  - symbol: Al # 70    coordinates: [  0.249925910000000,  0.415729040000000,  0.500789210000000 ]    mass: 26.981539    reduced_to: 62  - symbol: Al # 71    coordinates: [  0.536292390000000,  0.071186570000000,  0.358494510000000 ]    mass: 26.981539    reduced_to: 63  - symbol: Al # 72    coordinates: [  0.036292390000000,  0.428813430000000,  0.858494510000000 ]    mass: 26.981539    reduced_to: 64  - symbol: Si # 73    coordinates: [  0.965094130000000,  0.572828470000000,  0.146378200000000 ]    mass: 28.085500    reduced_to: 73  - symbol: Si # 74    coordinates: [  0.465094130000000,  0.927171530000000,  0.646378200000000 ]    mass: 28.085500    reduced_to: 74  - symbol: Si # 75    coordinates: [  0.045671840000000,  0.758239840000000,  0.855354140000000 ]    mass: 28.085500    reduced_to: 75  - symbol: Si # 76    coordinates: [  0.545671840000000,  0.741760160000000,  0.355354140000000 ]    mass: 28.085500    reduced_to: 76  - symbol: Si # 77    coordinates: [  0.465094130000000,  0.072828470000000,  0.146378200000000 ]    mass: 28.085500    reduced_to: 73  - symbol: Si # 78    coordinates: [  0.965094130000000,  0.427171530000000,  0.646378200000000 ]    mass: 28.085500    reduced_to: 74  - symbol: Si # 79    coordinates: [  0.545671840000000,  0.258239840000000,  0.855354140000000 ]    mass: 28.085500    reduced_to: 75  - symbol: Si # 80    coordinates: [  0.045671840000000,  0.241760160000000,  0.355354140000000 ]    mass: 28.085500    reduced_to: 76  - symbol: Ca # 81    coordinates: [  0.000166220000000,  0.905788030000000,  0.250862470000000 ]    mass: 40.078000    reduced_to: 81  - symbol: Ca # 82    coordinates: [  0.500166220000000,  0.594211970000000,  0.750862470000000 ]    mass: 40.078000    reduced_to: 82  - symbol: Ca # 83    coordinates: [  0.500166220000000,  0.405788030000000,  0.250862470000000 ]    mass: 40.078000    reduced_to: 81  - symbol: Ca # 84    coordinates: [  0.000166220000000,  0.094211970000000,  0.750862470000000 ]    mass: 40.078000    reduced_to: 82supercell:  lattice:  - [     5.106957030000000,     0.000000000000000,     0.001805150000000 ] # a  - [     0.000000000000000,     8.841788840000000,     0.000000000000000 ] # b  - [    -1.875149200000000,     0.000000000000000,    19.074162269999999 ] # c  points:  - symbol: H  # 1    coordinates: [  0.362103340000000,  0.658175270000000,  0.561777260000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.862103340000000,  0.841824730000000,  0.061777260000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.136692480000000,  0.839326900000000,  0.440119910000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.636692480000000,  0.660673100000000,  0.940119910000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.862103340000000,  0.158175270000000,  0.561777260000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 6    coordinates: [  0.362103340000000,  0.341824730000000,  0.061777260000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 7    coordinates: [  0.636692480000000,  0.339326900000000,  0.440119910000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 8    coordinates: [  0.136692480000000,  0.160673100000000,  0.940119910000000 ]    mass: 1.007940    reduced_to: 4  - symbol: O  # 9    coordinates: [  0.452873410000000,  0.563705860000000,  0.553138570000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.952873410000000,  0.936294140000000,  0.053138570000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.045218260000000,  0.933629480000000,  0.448627520000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.545218260000000,  0.566370520000000,  0.948627520000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.768841400000000,  0.899833230000000,  0.681729230000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.268841400000000,  0.600166770000000,  0.181729230000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.709524640000000,  0.605785990000000,  0.320375870000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.209524640000000,  0.894214010000000,  0.820375870000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.290916920000000,  0.783194080000000,  0.670717120000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.790916920000000,  0.716805920000000,  0.170717120000000 ]    mass: 15.999400    reduced_to: 18  - 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