# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/28939080-f1e8-4914-82ae-518743c7a615/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 Ca3TaGa3(SiO7)2 / P321 (150) / materials id 6853](https://mdr.nims.go.jp/datasets/47197316-50bc-43f4-84cc-c28c620e74e1)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P321"  number: 150  Hall_symbol: "P 3 2\""supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     8.085886370000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.042943190000000,     7.002583010000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.973669670000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.774473000000000,  0.918088100000000,  0.763258320000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.143615100000000,  0.225527000000000,  0.763258320000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.081911900000000,  0.856384900000000,  0.763258320000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.225527000000000,  0.143615100000000,  0.236741680000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.856384900000000,  0.081911900000000,  0.236741680000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.918088100000000,  0.774473000000000,  0.236741680000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.524208700000000,  0.678090720000000,  0.306412190000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.153882010000000,  0.475791300000000,  0.306412190000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.321909280000000,  0.846117990000000,  0.306412190000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.771938110000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.228061890000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.678090720000000,  0.524208700000000,  0.693587810000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.846117990000000,  0.321909280000000,  0.693587810000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.475791300000000,  0.153882010000000,  0.693587810000000 ]    mass: 15.999400  - symbol: Si # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.448617270000000 ]    mass: 28.085500  - symbol: Si # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.551382730000000 ]    mass: 28.085500  - symbol: Ca # 17    coordinates: [  0.576443090000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Ca # 18    coordinates: [  0.423556910000000,  0.423556910000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Ca # 19    coordinates: [  0.000000000000000,  0.576443090000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Ga # 20    coordinates: [  0.746072770000000,  0.746072770000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 21    coordinates: [  0.000000000000000,  0.253927230000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 22    coordinates: [  0.253927230000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ta # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.123672279604394,     0.071402223994252,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.142804447811894,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.201058788851975 ] # c*unit_cell:  lattice:  - [     8.085886370000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.042943190000000,     7.002583010000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.973669670000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.774473000000000,  0.918088100000000,  0.763258320000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.143615100000000,  0.225527000000000,  0.763258320000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.081911900000000,  0.856384900000000,  0.763258320000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.225527000000000,  0.143615100000000,  0.236741680000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.856384900000000,  0.081911900000000,  0.236741680000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.918088100000000,  0.774473000000000,  0.236741680000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.524208700000000,  0.678090720000000,  0.306412190000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.153882010000000,  0.475791300000000,  0.306412190000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.321909280000000,  0.846117990000000,  0.306412190000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.771938110000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.228061890000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.678090720000000,  0.524208700000000,  0.693587810000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.846117990000000,  0.321909280000000,  0.693587810000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.475791300000000,  0.153882010000000,  0.693587810000000 ]    mass: 15.999400    reduced_to: 14  - symbol: Si # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.448617270000000 ]    mass: 28.085500    reduced_to: 15  - symbol: Si # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.551382730000000 ]    mass: 28.085500    reduced_to: 16  - symbol: Ca # 17    coordinates: [  0.576443090000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 17  - symbol: Ca # 18    coordinates: [  0.423556910000000,  0.423556910000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 18  - symbol: Ca # 19    coordinates: [  0.000000000000000,  0.576443090000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 19  - symbol: Ga # 20    coordinates: [  0.746072770000000,  0.746072770000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 20  - symbol: Ga # 21    coordinates: [  0.000000000000000,  0.253927230000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 21  - symbol: Ga # 22    coordinates: [  0.253927230000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 22  - symbol: Ta # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 23supercell:  lattice:  - [     8.085886370000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.042943190000000,     7.002583010000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.947339339999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.774473000000000,  0.918088100000000,  0.381629160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.774473000000000,  0.918088100000000,  0.881629160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.143615100000000,  0.225527000000000,  0.381629160000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.143615100000000,  0.225527000000000,  0.881629160000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.081911900000000,  0.856384900000000,  0.381629160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.081911900000000,  0.856384900000000,  0.881629160000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.225527000000000,  0.143615100000000,  0.118370840000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.225527000000000,  0.143615100000000,  0.618370840000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.856384900000000,  0.081911900000000,  0.118370840000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.856384900000000,  0.081911900000000,  0.618370840000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.918088100000000,  0.774473000000000,  0.118370840000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.918088100000000,  0.774473000000000,  0.618370840000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.524208700000000,  0.678090720000000,  0.153206095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.524208700000000,  0.678090720000000,  0.653206095000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.153882010000000,  0.475791300000000,  0.153206095000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.153882010000000,  0.475791300000000,  0.653206095000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.321909280000000,  0.846117990000000,  0.153206095000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.321909280000000,  0.846117990000000,  0.653206095000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.385969055000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.333333330000000,  0.666666670000000,  0.885969055000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.114030945000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.614030945000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.678090720000000,  0.524208700000000,  0.346793905000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.678090720000000,  0.524208700000000,  0.846793905000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.846117990000000,  0.321909280000000,  0.346793905000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.846117990000000,  0.321909280000000,  0.846793905000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.475791300000000,  0.153882010000000,  0.346793905000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.475791300000000,  0.153882010000000,  0.846793905000000 ]    mass: 15.999400    reduced_to: 27  - symbol: Si # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.224308635000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.724308635000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 31    coordinates: [  0.666666670000000,  0.333333330000000,  0.275691365000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.775691365000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Ca # 33    coordinates: [  0.576443090000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 34    coordinates: [  0.576443090000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 33  - symbol: Ca # 35    coordinates: [  0.423556910000000,  0.423556910000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 35  - symbol: Ca # 36    coordinates: [  0.423556910000000,  0.423556910000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 35  - symbol: Ca # 37    coordinates: [  0.000000000000000,  0.576443090000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ca # 38    coordinates: [  0.000000000000000,  0.576443090000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 37  - symbol: Ga # 39    coordinates: [  0.746072770000000,  0.746072770000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 39  - symbol: Ga # 40    coordinates: [  0.746072770000000,  0.746072770000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 39  - symbol: Ga # 41    coordinates: [  0.000000000000000,  0.253927230000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 42    coordinates: [  0.000000000000000,  0.253927230000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 43    coordinates: [  0.253927230000000,  0.000000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 44    coordinates: [  0.253927230000000,  0.000000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ta # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 45  - symbol: Ta # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 45born_effective_charge:- # 1 (O)  - [ -2.254741560000000, -0.294693650000000, -0.495023980000000 ]  - [ -0.366262380000000, -1.665546880000000, -0.638601320000000 ]  - [ -0.633925530000000, -0.624613260000000, -2.609662680000000 ]- # 2 (O)  - [ -1.526643193649585, -0.054105408263482, -0.305532975819926 ]  - [ -0.125674137324437, -2.393645246350415,  0.748004001677865 ]  - [ -0.223968185979391,  0.861302243588657, -2.609662680000000 ]- # 3 (O)  - [ -2.099047906427067,  0.456152152862414,  0.800556955819926 ]  - [  0.384583422770443, -1.821240533572933, -0.109402681677865 ]  - [  0.857893715979391, -0.236688983588657, -2.609662680000000 ]- # 4 (O)  - [ -2.099047905775662, -0.456152152862414, -0.800556955819926 ]  - [ -0.384583423167164, -1.821240534224338, -0.109402682821095 ]  - [ -0.857893715641389, -0.236688983588657, -2.609662680000000 ]- # 5 (O)  - [ -2.254741560420836,  0.294693650000000,  0.495023980000000 ]  - [  0.366262379158604, -1.665546879579164, -0.638601319293084 ]  - [  0.633925530891975, -0.624613260000000, -2.609662680000000 ]- # 6 (O)  - [ -1.526643193726850,  0.054105408263482,  0.305532975819926 ]  - [  0.125674138562554, -2.393645246273150,  0.748004002114179 ]  - [  0.223968184749413,  0.861302243588657, -2.609662680000000 ]- # 7 (O)  - [ -2.571339330000000, -0.246888950000000,  0.082251390000000 ]  - [ -0.261277420000000, -1.576308330000000, -0.154887660000000 ]  - [  0.105265000000000, -0.158759550000000, -1.671524650000000 ]- # 8 (O)  - [ -1.605023587121940, -0.296625234970190, -0.175262343371663 ]  - [ -0.311013703569429, -2.542624072878060,  0.006212036682551 ]  - [ -0.190122303299517, -0.011782389050279, -1.671524650000000 ]- # 9 (O)  - [ -2.045108572893470,  0.565096889068537,  0.093010953371663 ]  - [  0.550708419480116, -2.102539087106529,  0.148675623317449 ]  - [  0.084857303299517,  0.170541939050279, -1.671524650000000 ]- # 10 (O)  - [ -1.629858400000000, -0.029316050000000,  0.000000000000000 ]  - [  0.029316050000000, -1.629858400000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.110917370000000 ]- # 11 (O)  - [ -1.629858400015780,  0.029316050027332,  0.000000000000000 ]  - [ -0.029316049972668, -1.629858399984220,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.110917370000000 ]- # 12 (O)  - [ -1.605023587545534,  0.296625234970190,  0.175262343371663 ]  - [  0.311013704908364, -2.542624072454466,  0.006212036932834 ]  - [  0.190122303316343, -0.011782389050279, -1.671524650000000 ]- # 13 (O)  - [ -2.571339330352568,  0.246888950000000, -0.082251390000000 ]  - [  0.261277418579052, -1.576308329647432, -0.154887660117459 ]  - [ -0.105264999773284, -0.158759550000000, -1.671524650000000 ]- # 14 (O)  - [ -2.045108572086487, -0.565096889068537, -0.093010953371663 ]  - [ -0.550708419398103, -2.102539087913513,  0.148675623184625 ]  - [ -0.084857303543058,  0.170541939050279, -1.671524650000000 ]- # 15 (Si)  - [  3.110101290000000, -0.088791890000000,  0.000000000000000 ]  - [  0.088791890000000,  3.110101300000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.925109260000000 ]- # 16 (Si)  - [  3.110101297452206,  0.088791894412909,  0.000000000000000 ]  - [ -0.088791885587091,  3.110101292547794,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.925109260000000 ]- # 17 (Ca)  - [  2.863004470000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.327649520000000, -0.073548070000000 ]  - [  0.000000000000000, -0.141013900000000,  2.345072860000000 ]- # 18 (Ca)  - [  2.461488257500000,  0.231815493706085, -0.063694497032648 ]  - [  0.231815493035663,  2.729165732500000,  0.036774034954521 ]  - [ -0.122121619661158,  0.070506950087198,  2.345072860000000 ]- # 19 (Ca)  - [  2.461488257500000, -0.231815493132702,  0.063694497032648 ]  - [ -0.231815493609046,  2.729165732500000,  0.036774035045479 ]  - [  0.122121619661158,  0.070506949912802,  2.345072860000000 ]- # 20 (Ga)  - [  2.631630390000000,  0.386535300000000,  0.330239510000000 ]  - [  0.386535300000000,  3.077962920000000, -0.190663870000000 ]  - [ -0.241690460000000,  0.139540050000000,  3.260607980000000 ]- # 21 (Ga)  - [  2.631630398240561, -0.386535304919496, -0.330239510242621 ]  - [ -0.386535304595884,  3.077962911759439, -0.190663870051365 ]  - [  0.241690457970605,  0.139540053169870,  3.260607980000000 ]- # 22 (Ga)  - [  3.301129176759439,  0.000000004198750,  0.000000000242621 ]  - [  0.000000005316630,  2.408464133240561,  0.381327740051365 ]  - [  0.000000002029395, -0.279080103169870,  3.260607980000000 ]- # 23 (Ta)  - [  4.892951560000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.892951560000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.241697650000000 ]dielectric_constant:  - [  3.436431220000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.436431220000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.763293990000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1537091900000000, -0.0055553000000000, -0.0277984500000000 ]  - [  -0.0017653700000000,  0.0004337300000000,  0.0011708000000000 ]  - [   0.0040835900000000,  0.0172738200000000, -0.0044356300000000 ]  - [  -0.0001169700000000,  0.0008305800000000,  0.0017638600000000 ]  - [   0.0261582300000000, -0.0047066400000000, -0.0020364800000000 ]  - [   0.0000695600000000, -0.0007231600000000,  0.0024614600000000 ]  - [   0.0003956200000000,  0.0014634900000000, -0.0013381700000000 ]  - [   0.0172904200000000,  0.0139028400000000,  0.0147568400000000 ]  - [  -0.0050390600000000, -0.0011181300000000,  0.0046412000000000 ]  - [  -0.0116711300000000, -0.0001564100000000,  0.0001010200000000 ]  - [  -0.0001722200000000, -0.0011383500000000, -0.0022303200000000 ]  - [   0.0011288300000000, -0.0074913600000000,  0.0083415900000000 ]  - [   0.0037270900000000,  0.0054302000000000,  0.0067698000000000 ]  - [   0.0000148900000000,  0.0016787900000000, -0.0023924800000000 ]  - [   0.0004182300000000,  0.0014065100000000,  0.0009905400000000 ]  - [  -0.0002732300000000,  0.0006315600000000,  0.0004961000000000 ]  - [   0.0030747700000000, -0.0003896100000000,  0.0003728100000000 ]  - [   0.0039411000000000,  0.0014346700000000, -0.0020175400000000 ]  - [   0.0090391700000000,  0.0066014700000000,  0.0004497900000000 ]  - [   0.0005279800000000,  0.0001412000000000,  0.0002010000000000 ]  - [   0.0004713800000000, -0.0003096800000000,  0.0011271400000000 ]  - 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