# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/83b3d283-7a05-4538-bffc-95a73732284e/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 Sr3TaGa3(SiO7)2 / P321 (150) / materials id 16136](https://mdr.nims.go.jp/datasets/0a58fee2-4d34-440e-9000-4d209d700142)

## 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:  - [     8.292186259999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.146093130000000,     7.181243960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.073164510000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.777886680000000,  0.907454200000000,  0.768360660000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.129567530000000,  0.222113320000000,  0.768360660000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.092545800000000,  0.870432470000000,  0.768360660000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.222113320000000,  0.129567530000000,  0.231639340000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.870432470000000,  0.092545800000000,  0.231639340000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.907454200000000,  0.777886680000000,  0.231639340000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.526471430000000,  0.692205360000000,  0.327192230000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.165733930000000,  0.473528570000000,  0.327192230000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.307794640000000,  0.834266070000000,  0.327192230000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.780506960000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.219493040000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.692205360000000,  0.526471430000000,  0.672807770000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.834266070000000,  0.307794640000000,  0.672807770000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.473528570000000,  0.165733930000000,  0.672807770000000 ]    mass: 15.999400  - symbol: Si # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.463590760000000 ]    mass: 28.085500  - symbol: Si # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.536409240000000 ]    mass: 28.085500  - symbol: Ga # 17    coordinates: [  0.746804150000000,  0.746804150000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 18    coordinates: [  0.253195850000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 19    coordinates: [  0.000000000000000,  0.253195850000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Sr # 20    coordinates: [  0.427993880000000,  0.427993880000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 21    coordinates: [  0.000000000000000,  0.572006120000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 22    coordinates: [  0.572006120000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Ta # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.120595458018571,     0.069625820092596,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.139251640185192,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.197115626356852 ] # c*unit_cell:  lattice:  - [     8.292186259999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.146093130000000,     7.181243960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.073164510000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.777886680000000,  0.907454200000000,  0.768360660000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.129567530000000,  0.222113320000000,  0.768360660000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.092545800000000,  0.870432470000000,  0.768360660000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.222113320000000,  0.129567530000000,  0.231639340000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.870432470000000,  0.092545800000000,  0.231639340000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.907454200000000,  0.777886680000000,  0.231639340000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.526471430000000,  0.692205360000000,  0.327192230000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.165733930000000,  0.473528570000000,  0.327192230000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.307794640000000,  0.834266070000000,  0.327192230000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.780506960000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.219493040000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.692205360000000,  0.526471430000000,  0.672807770000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.834266070000000,  0.307794640000000,  0.672807770000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.473528570000000,  0.165733930000000,  0.672807770000000 ]    mass: 15.999400    reduced_to: 14  - symbol: Si # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.463590760000000 ]    mass: 28.085500    reduced_to: 15  - symbol: Si # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.536409240000000 ]    mass: 28.085500    reduced_to: 16  - symbol: Ga # 17    coordinates: [  0.746804150000000,  0.746804150000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 18    coordinates: [  0.253195850000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 18  - symbol: Ga # 19    coordinates: [  0.000000000000000,  0.253195850000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 19  - symbol: Sr # 20    coordinates: [  0.427993880000000,  0.427993880000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 20  - symbol: Sr # 21    coordinates: [  0.000000000000000,  0.572006120000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 21  - symbol: Sr # 22    coordinates: [  0.572006120000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 22  - symbol: Ta # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 23supercell:  lattice:  - [     8.292186259999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.146093130000000,     7.181243960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.146329020000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.777886680000000,  0.907454200000000,  0.384180330000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.777886680000000,  0.907454200000000,  0.884180330000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.129567530000000,  0.222113320000000,  0.384180330000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.129567530000000,  0.222113320000000,  0.884180330000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.092545800000000,  0.870432470000000,  0.384180330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.092545800000000,  0.870432470000000,  0.884180330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.222113320000000,  0.129567530000000,  0.115819670000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.222113320000000,  0.129567530000000,  0.615819670000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.870432470000000,  0.092545800000000,  0.115819670000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.870432470000000,  0.092545800000000,  0.615819670000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.907454200000000,  0.777886680000000,  0.115819670000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.907454200000000,  0.777886680000000,  0.615819670000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.526471430000000,  0.692205360000000,  0.163596115000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.526471430000000,  0.692205360000000,  0.663596115000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.165733930000000,  0.473528570000000,  0.163596115000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.165733930000000,  0.473528570000000,  0.663596115000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.307794640000000,  0.834266070000000,  0.163596115000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.307794640000000,  0.834266070000000,  0.663596115000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.390253480000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.333333330000000,  0.666666670000000,  0.890253480000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.109746520000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.609746520000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.692205360000000,  0.526471430000000,  0.336403885000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.692205360000000,  0.526471430000000,  0.836403885000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.834266070000000,  0.307794640000000,  0.336403885000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.834266070000000,  0.307794640000000,  0.836403885000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.473528570000000,  0.165733930000000,  0.336403885000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.473528570000000,  0.165733930000000,  0.836403885000000 ]    mass: 15.999400    reduced_to: 27  - symbol: Si # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.231795380000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.731795380000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 31    coordinates: [  0.666666670000000,  0.333333330000000,  0.268204620000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.768204620000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Ga # 33    coordinates: [  0.746804150000000,  0.746804150000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 34    coordinates: [  0.746804150000000,  0.746804150000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 35    coordinates: [  0.253195850000000,  0.000000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 36    coordinates: [  0.253195850000000,  0.000000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 37    coordinates: [  0.000000000000000,  0.253195850000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 37  - symbol: Ga # 38    coordinates: [  0.000000000000000,  0.253195850000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 37  - symbol: Sr # 39    coordinates: [  0.427993880000000,  0.427993880000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 40    coordinates: [  0.427993880000000,  0.427993880000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 41    coordinates: [  0.000000000000000,  0.572006120000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 42    coordinates: [  0.000000000000000,  0.572006120000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 41  - symbol: Sr # 43    coordinates: [  0.572006120000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 43  - symbol: Sr # 44    coordinates: [  0.572006120000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    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)  - [ -2.265635450000000, -0.378402550000000, -0.556978910000000 ]  - [ -0.408587680000000, -1.718588010000000, -0.716653120000000 ]  - [ -0.663561000000000, -0.741682680000000, -2.630728940000000 ]- # 2 (O)  - [ -1.514573104134131, -0.025038367247252, -0.342150353133682 ]  - [ -0.055223497830618, -2.469650355865868,  0.840684445034006 ]  - [ -0.310535541896728,  0.945502023434957, -2.630728940000000 ]- # 3 (O)  - [ -2.196126635865868,  0.448718613259052,  0.899129263133682 ]  - [  0.418533481893565, -1.788096824134132, -0.124031325034006 ]  - [  0.974096541896727, -0.203819343434957, -2.630728940000000 ]- # 4 (O)  - [ -2.196126635865868, -0.448718613259052, -0.899129263133682 ]  - [ -0.418533481893565, -1.788096824134132, -0.124031325034006 ]  - [ -0.974096541896727, -0.203819343434957, -2.630728940000000 ]- # 5 (O)  - [ -2.265635450000000,  0.378402550000000,  0.556978910000000 ]  - [  0.408587680000000, -1.718588010000000, -0.716653120000000 ]  - [  0.663561000000000, -0.741682680000000, -2.630728940000000 ]- # 6 (O)  - [ -1.514573104134131,  0.025038367247252,  0.342150353133682 ]  - [  0.055223497830618, -2.469650355865868,  0.840684445034006 ]  - [  0.310535541896728,  0.945502023434957, -2.630728940000000 ]- # 7 (O)  - [ -2.678670500000000, -0.270637030000000,  0.095654350000000 ]  - [ -0.316119830000000, -1.541899550000000, -0.103631360000000 ]  - [  0.099998700000000, -0.107060880000000, -1.655970580000000 ]- # 8 (O)  - [ -1.572019114181348, -0.322805645506990, -0.137574565462812 ]  - [ -0.368288445420865, -2.648550935818651, -0.031023417014109 ]  - [ -0.142716791754984, -0.033070974616904, -1.655970580000000 ]- # 9 (O)  - [ -2.080165460818651,  0.661666876289809,  0.041920215462812 ]  - [  0.616184074750676, -2.140404589181349,  0.134654777014109 ]  - [  0.042718091754984,  0.140131854616904, -1.655970580000000 ]- # 10 (O)  - [ -1.651861220000000, -0.024211760000000,  0.000000000000000 ]  - [  0.024211760000000, -1.651861220000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.129598090000000 ]- # 11 (O)  - [ -1.651861220017308,  0.024211760029978,  0.000000000000000 ]  - [ -0.024211759970022, -1.651861219982692,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.129598090000000 ]- # 12 (O)  - [ -1.572019114181348,  0.322805645506990,  0.137574565462812 ]  - [  0.368288445420865, -2.648550935818651, -0.031023417014109 ]  - [  0.142716791754984, -0.033070974616904, -1.655970580000000 ]- # 13 (O)  - [ -2.678670500000000,  0.270637030000000, -0.095654350000000 ]  - [  0.316119830000000, -1.541899550000000, -0.103631360000000 ]  - [ -0.099998700000000, -0.107060880000000, -1.655970580000000 ]- # 14 (O)  - [ -2.080165460818651, -0.661666876289809, -0.041920215462812 ]  - [ -0.616184074750676, -2.140404589181349,  0.134654777014109 ]  - [ -0.042718091754984,  0.140131854616904, -1.655970580000000 ]- # 15 (Si)  - [  3.144612080000000, -0.055833750000000,  0.000000000000000 ]  - [  0.055833750000000,  3.144612080000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.905516120000000 ]- # 16 (Si)  - [  3.144612079960086,  0.055833750069131,  0.000000000000000 ]  - [ -0.055833749930869,  3.144612080039913,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.905516120000000 ]- # 17 (Ga)  - [  2.645788790000000,  0.341707390000000,  0.325246270000000 ]  - [  0.341707390000000,  3.040358500000000, -0.187781020000000 ]  - [ -0.266473130000000,  0.153848340000000,  3.273278470000000 ]- # 18 (Ga)  - [  3.237643352900876,  0.000000000929868, -0.000000001197210 ]  - [  0.000000001493990,  2.448503937099124,  0.375562042073628 ]  - [ -0.000000005660086, -0.307696670196443,  3.273278470000000 ]- # 19 (Ga)  - [  2.645788792099123, -0.341707391776051, -0.325246268802790 ]  - [ -0.341707390647808,  3.040358497900877, -0.187781022073628 ]  - [  0.266473135660086,  0.153848330196443,  3.273278470000000 ]- # 20 (Sr)  - [  2.526652410000000,  0.193647550000000, -0.057369000000000 ]  - [  0.193647550000000,  2.750257350000000,  0.033122010000000 ]  - [ -0.104994270000000,  0.060618470000000,  2.354586460000000 ]- # 21 (Sr)  - [  2.526652417319383, -0.193647554545539,  0.057369002108080 ]  - [ -0.193647553906157,  2.750257342680617,  0.033122006348699 ]  - [  0.104994269915211,  0.060618470146858,  2.354586460000000 ]- # 22 (Sr)  - [  2.862059812680617,  0.000000004066002, -0.000000002108080 ]  - [  0.000000004385693,  2.414849947319383, -0.066244016348699 ]  - [  0.000000000084789, -0.121236940146858,  2.354586460000000 ]- # 23 (Ta)  - [  5.184293230000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.184293230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.284766210000000 ]dielectric_constant:  - [  3.391118030000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.391118030000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.664879820000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1409356100000000, -0.0115955000000000, -0.0282353500000000 ]  - [  -0.0012998200000000,  0.0007387400000000,  0.0009228300000000 ]  - [   0.0026876700000000,  0.0162786800000000, -0.0047088100000000 ]  - [   0.0000545700000000,  0.0001977600000000,  0.0013492800000000 ]  - [   0.0262231600000000, -0.0028633300000000, -0.0034996600000000 ]  - [  -0.0006081700000000, -0.0005815500000000,  0.0021823700000000 ]  - [  -0.0003118700000000,  0.0012101500000000, -0.0010801600000000 ]  - [   0.0183082700000000,  0.0108638700000000,  0.0147809900000000 ]  - [  -0.0039463600000000, -0.0012588000000000,  0.0043121200000000 ]  - [  -0.0101596500000000,  0.0003561700000000,  0.0015262700000000 ]  - [  -0.0004841400000000, -0.0005238300000000, -0.0016448200000000 ]  - [   0.0008792300000000, -0.0069954600000000,  0.0099633600000000 ]  - [   0.0043040500000000,  0.0062105900000000,  0.0072422300000000 ]  - [  -0.0009006400000000,  0.0014922100000000, -0.0027633100000000 ]  - [   0.0011631900000000,  0.0023155400000000,  0.0002002000000000 ]  - [   0.0003642500000000,  0.0012613900000000,  0.0000175500000000 ]  - [   0.0036691400000000, -0.0015716600000000, -0.0004438500000000 ]  - [   0.0037661000000000,  0.0003207800000000, -0.0020375900000000 ]  - [   0.0080637500000000,  0.0053826800000000,  0.0010480100000000 ]  - [   0.0005702000000000,  0.0001479200000000,  0.0010276100000000 ]  - [   0.0004832200000000, -0.0001747600000000,  0.0002263500000000 ]  - 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