# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/70428beb-afeb-4541-8203-3b64d6892918/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 Sr3Ta6(Si2O13)2 / P-62m (189) / materials id 17103](https://mdr.nims.go.jp/datasets/cca61abb-65d3-4a82-89d1-f3845c9b5d70)

## 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: "P-62m"  number: 189  Hall_symbol: "P -6 -2"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     8.935642240000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.467821120000000,     7.738493190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.634753100000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.786422470000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.213577530000000,  0.213577530000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.786422470000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.313464050000000,  0.490081630000000,  0.704019410000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.176617580000000,  0.686535950000000,  0.704019410000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.509918370000000,  0.823382420000000,  0.704019410000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.823382420000000,  0.509918370000000,  0.295980590000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.509918370000000,  0.823382420000000,  0.295980590000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.313464050000000,  0.490081630000000,  0.295980590000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.176617580000000,  0.686535950000000,  0.295980590000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.490081630000000,  0.313464050000000,  0.704019410000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.686535950000000,  0.176617580000000,  0.704019410000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.686535950000000,  0.176617580000000,  0.295980590000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.712186510000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.287813490000000,  0.287813490000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.712186510000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.187290100000000,  0.771916510000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.812709900000000,  0.812709900000000,  0.228083490000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.187290100000000,  0.000000000000000,  0.228083490000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.187290100000000,  0.000000000000000,  0.771916510000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.812709900000000,  0.812709900000000,  0.771916510000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.187290100000000,  0.228083490000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.823382420000000,  0.509918370000000,  0.704019410000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.490081630000000,  0.313464050000000,  0.295980590000000 ]    mass: 15.999400  - symbol: Si # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.788149730000000 ]    mass: 28.085500  - symbol: Si # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.211850270000000 ]    mass: 28.085500  - symbol: Si # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.211850270000000 ]    mass: 28.085500  - symbol: Si # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.788149730000000 ]    mass: 28.085500  - symbol: Sr # 31    coordinates: [  0.600862850000000,  0.600862850000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 32    coordinates: [  0.399137150000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 33    coordinates: [  0.000000000000000,  0.399137150000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Ta # 34    coordinates: [  0.761593190000000,  0.000000000000000,  0.245290150000000 ]    mass: 180.947880  - symbol: Ta # 35    coordinates: [  0.238406810000000,  0.238406810000000,  0.245290150000000 ]    mass: 180.947880  - symbol: Ta # 36    coordinates: [  0.000000000000000,  0.761593190000000,  0.754709850000000 ]    mass: 180.947880  - symbol: Ta # 37    coordinates: [  0.238406810000000,  0.238406810000000,  0.754709850000000 ]    mass: 180.947880  - symbol: Ta # 38    coordinates: [  0.000000000000000,  0.761593190000000,  0.245290150000000 ]    mass: 180.947880  - symbol: Ta # 39    coordinates: [  0.761593190000000,  0.000000000000000,  0.754709850000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.111911373927164,     0.064612061770129,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.129224123540257,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.130980005103243 ] # c*unit_cell:  lattice:  - [     8.935642240000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.467821120000000,     7.738493190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.634753100000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.786422470000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.213577530000000,  0.213577530000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.786422470000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.313464050000000,  0.490081630000000,  0.704019410000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.176617580000000,  0.686535950000000,  0.704019410000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.509918370000000,  0.823382420000000,  0.704019410000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.823382420000000,  0.509918370000000,  0.295980590000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.509918370000000,  0.823382420000000,  0.295980590000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.313464050000000,  0.490081630000000,  0.295980590000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.176617580000000,  0.686535950000000,  0.295980590000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.490081630000000,  0.313464050000000,  0.704019410000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.686535950000000,  0.176617580000000,  0.704019410000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.686535950000000,  0.176617580000000,  0.295980590000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.712186510000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.287813490000000,  0.287813490000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.712186510000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.187290100000000,  0.771916510000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.812709900000000,  0.812709900000000,  0.228083490000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.187290100000000,  0.000000000000000,  0.228083490000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.187290100000000,  0.000000000000000,  0.771916510000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.812709900000000,  0.812709900000000,  0.771916510000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.187290100000000,  0.228083490000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.823382420000000,  0.509918370000000,  0.704019410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.490081630000000,  0.313464050000000,  0.295980590000000 ]    mass: 15.999400    reduced_to: 26  - symbol: Si # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.788149730000000 ]    mass: 28.085500    reduced_to: 27  - symbol: Si # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.211850270000000 ]    mass: 28.085500    reduced_to: 28  - symbol: Si # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.211850270000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.788149730000000 ]    mass: 28.085500    reduced_to: 30  - symbol: Sr # 31    coordinates: [  0.600862850000000,  0.600862850000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 31  - symbol: Sr # 32    coordinates: [  0.399137150000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 32  - symbol: Sr # 33    coordinates: [  0.000000000000000,  0.399137150000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 33  - symbol: Ta # 34    coordinates: [  0.761593190000000,  0.000000000000000,  0.245290150000000 ]    mass: 180.947880    reduced_to: 34  - symbol: Ta # 35    coordinates: [  0.238406810000000,  0.238406810000000,  0.245290150000000 ]    mass: 180.947880    reduced_to: 35  - symbol: Ta # 36    coordinates: [  0.000000000000000,  0.761593190000000,  0.754709850000000 ]    mass: 180.947880    reduced_to: 36  - symbol: Ta # 37    coordinates: [  0.238406810000000,  0.238406810000000,  0.754709850000000 ]    mass: 180.947880    reduced_to: 37  - symbol: Ta # 38    coordinates: [  0.000000000000000,  0.761593190000000,  0.245290150000000 ]    mass: 180.947880    reduced_to: 38  - symbol: Ta # 39    coordinates: [  0.761593190000000,  0.000000000000000,  0.754709850000000 ]    mass: 180.947880    reduced_to: 39supercell:  lattice:  - [     8.935642240000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.467821120000000,     7.738493190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.269506200000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.786422470000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.786422470000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.213577530000000,  0.213577530000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.213577530000000,  0.213577530000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.786422470000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.786422470000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.313464050000000,  0.490081630000000,  0.352009705000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.313464050000000,  0.490081630000000,  0.852009705000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.176617580000000,  0.686535950000000,  0.352009705000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.176617580000000,  0.686535950000000,  0.852009705000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.509918370000000,  0.823382420000000,  0.352009705000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.509918370000000,  0.823382420000000,  0.852009705000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.823382420000000,  0.509918370000000,  0.147990295000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.823382420000000,  0.509918370000000,  0.647990295000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.509918370000000,  0.823382420000000,  0.147990295000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.509918370000000,  0.823382420000000,  0.647990295000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.313464050000000,  0.490081630000000,  0.147990295000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.313464050000000,  0.490081630000000,  0.647990295000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.176617580000000,  0.686535950000000,  0.147990295000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.176617580000000,  0.686535950000000,  0.647990295000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.490081630000000,  0.313464050000000,  0.352009705000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.490081630000000,  0.313464050000000,  0.852009705000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.686535950000000,  0.176617580000000,  0.352009705000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.686535950000000,  0.176617580000000,  0.852009705000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.686535950000000,  0.176617580000000,  0.147990295000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.686535950000000,  0.176617580000000,  0.647990295000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.712186510000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.712186510000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.287813490000000,  0.287813490000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.287813490000000,  0.287813490000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.712186510000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.712186510000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.187290100000000,  0.385958255000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.187290100000000,  0.885958255000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.812709900000000,  0.812709900000000,  0.114041745000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.812709900000000,  0.812709900000000,  0.614041745000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.187290100000000,  0.000000000000000,  0.114041745000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.187290100000000,  0.000000000000000,  0.614041745000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.187290100000000,  0.000000000000000,  0.385958255000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.187290100000000,  0.000000000000000,  0.885958255000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.812709900000000,  0.812709900000000,  0.385958255000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.812709900000000,  0.812709900000000,  0.885958255000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.187290100000000,  0.114041745000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.187290100000000,  0.614041745000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.823382420000000,  0.509918370000000,  0.352009705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.823382420000000,  0.509918370000000,  0.852009705000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.490081630000000,  0.313464050000000,  0.147990295000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.490081630000000,  0.313464050000000,  0.647990295000000 ]    mass: 15.999400    reduced_to: 51  - 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