# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eb56ae9f-98bd-476c-b984-f3c92bf029d0/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 Ba3NbGa3(SiO7)2 / P321 (150) / materials id 12881](https://mdr.nims.go.jp/datasets/8cebdef7-1622-4b74-957d-01d5776228e2)

## 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:  - [     8.538360420000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.269180210000000,     7.394437030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.206863600000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.106707700000000,  0.218674290000000,  0.772337120000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.781325710000000,  0.888033400000000,  0.772337120000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.111966600000000,  0.893292300000000,  0.772337120000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.888033400000000,  0.781325710000000,  0.227662880000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.893292300000000,  0.111966600000000,  0.227662880000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.218674290000000,  0.106707700000000,  0.227662880000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.299467360000000,  0.474340070000000,  0.350502380000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.525659930000000,  0.825127280000000,  0.350502380000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.174872720000000,  0.700532640000000,  0.350502380000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.787301510000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.212698490000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.474340070000000,  0.299467360000000,  0.649497620000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.700532640000000,  0.174872720000000,  0.649497620000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.825127280000000,  0.525659930000000,  0.649497620000000 ]    mass: 15.999400  - symbol: Si # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.521076040000000 ]    mass: 28.085500  - symbol: Si # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.478923960000000 ]    mass: 28.085500  - symbol: Ga # 17    coordinates: [  0.256320920000000,  0.256320920000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 18    coordinates: [  0.000000000000000,  0.743679080000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 19    coordinates: [  0.743679080000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Nb # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Ba # 21    coordinates: [  0.570050510000000,  0.570050510000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 22    coordinates: [  0.000000000000000,  0.429949490000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 23    coordinates: [  0.429949490000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.117118504116742,     0.067618399882432,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.135236799764863,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.192054195542975 ] # c*unit_cell:  lattice:  - [     8.538360420000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.269180210000000,     7.394437030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.206863600000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.106707700000000,  0.218674290000000,  0.772337120000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.781325710000000,  0.888033400000000,  0.772337120000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.111966600000000,  0.893292300000000,  0.772337120000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.888033400000000,  0.781325710000000,  0.227662880000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.893292300000000,  0.111966600000000,  0.227662880000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.218674290000000,  0.106707700000000,  0.227662880000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.299467360000000,  0.474340070000000,  0.350502380000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.525659930000000,  0.825127280000000,  0.350502380000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.174872720000000,  0.700532640000000,  0.350502380000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.787301510000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.212698490000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.474340070000000,  0.299467360000000,  0.649497620000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.700532640000000,  0.174872720000000,  0.649497620000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.825127280000000,  0.525659930000000,  0.649497620000000 ]    mass: 15.999400    reduced_to: 14  - symbol: Si # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.521076040000000 ]    mass: 28.085500    reduced_to: 15  - symbol: Si # 16    coordinates: [  0.333333330000000,  0.666666670000000,  0.478923960000000 ]    mass: 28.085500    reduced_to: 16  - symbol: Ga # 17    coordinates: [  0.256320920000000,  0.256320920000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 18    coordinates: [  0.000000000000000,  0.743679080000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 18  - symbol: Ga # 19    coordinates: [  0.743679080000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 19  - symbol: Nb # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 20  - symbol: Ba # 21    coordinates: [  0.570050510000000,  0.570050510000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 21  - symbol: Ba # 22    coordinates: [  0.000000000000000,  0.429949490000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 22  - symbol: Ba # 23    coordinates: [  0.429949490000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 23supercell:  lattice:  - [     8.538360420000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.269180210000000,     7.394437030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.413727200000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.106707700000000,  0.218674290000000,  0.386168560000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.106707700000000,  0.218674290000000,  0.886168560000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.781325710000000,  0.888033400000000,  0.386168560000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.781325710000000,  0.888033400000000,  0.886168560000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.111966600000000,  0.893292300000000,  0.386168560000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.111966600000000,  0.893292300000000,  0.886168560000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.888033400000000,  0.781325710000000,  0.113831440000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.888033400000000,  0.781325710000000,  0.613831440000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.893292300000000,  0.111966600000000,  0.113831440000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.893292300000000,  0.111966600000000,  0.613831440000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.218674290000000,  0.106707700000000,  0.113831440000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.218674290000000,  0.106707700000000,  0.613831440000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.299467360000000,  0.474340070000000,  0.175251190000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.299467360000000,  0.474340070000000,  0.675251190000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.525659930000000,  0.825127280000000,  0.175251190000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.525659930000000,  0.825127280000000,  0.675251190000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.174872720000000,  0.700532640000000,  0.175251190000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.174872720000000,  0.700532640000000,  0.675251190000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.393650755000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.333333330000000,  0.666666670000000,  0.893650755000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.106349245000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.606349245000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.474340070000000,  0.299467360000000,  0.324748810000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.474340070000000,  0.299467360000000,  0.824748810000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.700532640000000,  0.174872720000000,  0.324748810000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.700532640000000,  0.174872720000000,  0.824748810000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.825127280000000,  0.525659930000000,  0.324748810000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.825127280000000,  0.525659930000000,  0.824748810000000 ]    mass: 15.999400    reduced_to: 27  - symbol: Si # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.260538020000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 30    coordinates: [  0.666666670000000,  0.333333330000000,  0.760538020000000 ]    mass: 28.085500    reduced_to: 29  - symbol: Si # 31    coordinates: [  0.333333330000000,  0.666666670000000,  0.239461980000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Si # 32    coordinates: [  0.333333330000000,  0.666666670000000,  0.739461980000000 ]    mass: 28.085500    reduced_to: 31  - symbol: Ga # 33    coordinates: [  0.256320920000000,  0.256320920000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 34    coordinates: [  0.256320920000000,  0.256320920000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 33  - symbol: Ga # 35    coordinates: [  0.000000000000000,  0.743679080000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 36    coordinates: [  0.000000000000000,  0.743679080000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 35  - symbol: Ga # 37    coordinates: [  0.743679080000000,  0.000000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 37  - symbol: Ga # 38    coordinates: [  0.743679080000000,  0.000000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 37  - symbol: Nb # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 39  - symbol: Nb # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 39  - symbol: Ba # 41    coordinates: [  0.570050510000000,  0.570050510000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 42    coordinates: [  0.570050510000000,  0.570050510000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 41  - symbol: Ba # 43    coordinates: [  0.000000000000000,  0.429949490000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 43  - symbol: Ba # 44    coordinates: [  0.000000000000000,  0.429949490000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 43  - symbol: Ba # 45    coordinates: [  0.429949490000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 45  - symbol: Ba # 46    coordinates: [  0.429949490000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 45born_effective_charge:- # 1 (O)  - [ -1.494425600000000,  0.021406340000000,  0.395869350000000 ]  - [ -0.019684890000000, -2.662194640000000,  0.977984830000000 ]  - [  0.460784940000000,  1.104339620000000, -2.744408960000000 ]- # 2 (O)  - [ -2.369506970283395, -0.485543574671527, -1.044894382251413 ]  - [ -0.526634804724670, -1.787113269716605, -0.146159501302398 ]  - [ -1.186778635375781, -0.153118346299628, -2.744408960000000 ]- # 3 (O)  - [ -2.370997789716605,  0.525774079668432,  0.649025032251413 ]  - [  0.484682849721304, -1.785622450283395, -0.831825328697603 ]  - [  0.725993695375781, -0.951221273700372, -2.744408960000000 ]- # 4 (O)  - [ -1.494425600000000, -0.021406340000000, -0.395869350000000 ]  - [  0.019684890000000, -2.662194640000000,  0.977984830000000 ]  - [ -0.460784940000000,  1.104339620000000, -2.744408960000000 ]- # 5 (O)  - [ -2.369506970283395,  0.485543574671527,  1.044894382251413 ]  - [  0.526634804724670, -1.787113269716605, -0.146159501302398 ]  - [  1.186778635375781, -0.153118346299628, -2.744408960000000 ]- # 6 (O)  - [ -2.370997789716605, -0.525774079668432, -0.649025032251413 ]  - [ -0.484682849721304, -1.785622450283395, -0.831825328697603 ]  - [ -0.725993695375781, -0.951221273700372, -2.744408960000000 ]- # 7 (O)  - [ -1.606046620000000,  0.329699470000000,  0.137134550000000 ]  - [  0.416225950000000, -2.783223750000000, -0.047277160000000 ]  - [  0.139391120000000, -0.051472520000000, -1.731371420000000 ]- # 8 (O)  - [ -2.165934285977675, -0.739477244607587, -0.027624053423364 ]  - [ -0.652950764719666, -2.223336084022325,  0.142400584042772 ]  - [ -0.025119050080861,  0.146452510975638, -1.731371420000000 ]- # 9 (O)  - [ -2.811924649022324,  0.279988054673035, -0.109510496576636 ]  - [  0.366514534667824, -1.577345720977676, -0.095123424042772 ]  - [ -0.114272069919139, -0.094979990975638, -1.731371420000000 ]- # 10 (O)  - [ -1.767019400000000,  0.027287450000000,  0.000000000000000 ]  - [ -0.027287450000000, -1.767019400000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.225840010000000 ]- # 11 (O)  - [ -1.767019400001238, -0.027287449997855,  0.000000000000000 ]  - [  0.027287450002145, -1.767019399998761,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.225840010000000 ]- # 12 (O)  - [ -2.811924649022324, -0.279988054673035,  0.109510496576636 ]  - [ -0.366514534667824, -1.577345720977676, -0.095123424042772 ]  - [  0.114272069919139, -0.094979990975638, -1.731371420000000 ]- # 13 (O)  - [ -2.165934285977675,  0.739477244607587,  0.027624053423364 ]  - [  0.652950764719666, -2.223336084022325,  0.142400584042772 ]  - [  0.025119050080861,  0.146452510975638, -1.731371420000000 ]- # 14 (O)  - [ -1.606046620000000, -0.329699470000000, -0.137134550000000 ]  - [ -0.416225950000000, -2.783223750000000, -0.047277160000000 ]  - [ -0.139391120000000, -0.051472520000000, -1.731371420000000 ]- # 15 (Si)  - [  3.195035710000000, -0.025480740000000,  0.000000000000000 ]  - [  0.025480740000000,  3.195035710000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.027917280000000 ]- # 16 (Si)  - [  3.195035710001156,  0.025480739997997,  0.000000000000000 ]  - [ -0.025480740002003,  3.195035709998844,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.027917280000000 ]- # 17 (Ga)  - [  2.647539620000000,  0.359225620000000,  0.328478780000000 ]  - [  0.359225620000000,  3.062337640000000, -0.189647310000000 ]  - [ -0.327817290000000,  0.189265400000000,  3.510876640000000 ]- # 18 (Ga)  - [  2.647539622389784, -0.359225621342086, -0.328478778210774 ]  - [ -0.359225621417400,  3.062337637610215, -0.189647313099030 ]  - [  0.327817289466014,  0.189265400924890,  3.510876640000000 ]- # 19 (Ga)  - [  3.269736647610215,  0.000000001398571, -0.000000001789226 ]  - [  0.000000001360914,  2.440140612389785,  0.379294623099030 ]  - [  0.000000000533986, -0.378530800924890,  3.510876640000000 ]- # 20 (Nb)  - [  5.644661570000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.644661570000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.486285230000000 ]- # 21 (Ba)  - [  2.761028020000000,  0.166899070000000, -0.054595300000000 ]  - [  0.166899070000000,  2.953746470000000,  0.031520610000000 ]  - [ -0.101725360000000,  0.058731160000000,  2.410537550000000 ]- # 22 (Ba)  - [  2.761028023012002, -0.166899071721485,  0.054595299001351 ]  - [ -0.166899071756476,  2.953746466987998,  0.031520611729711 ]  - [  0.101725356556394,  0.058731165964500,  2.410537550000000 ]- # 23 (Ba)  - [  3.050105691987997,  0.000000001747728,  0.000000000998649 ]  - [  0.000000001730233,  2.664668798012003, -0.063041221729711 ]  - [  0.000000003443606, -0.117462325964500,  2.410537550000000 ]dielectric_constant:  - [  3.578028720000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.578028720000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.863319910000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0995246900000000, -0.0096894600000000,  0.0787986000000000 ]  - [  -0.0008143200000000,  0.0003393200000000, -0.0004343500000000 ]  - [   0.0019676900000000,  0.0129031700000000, -0.0007986300000000 ]  - [  -0.0012014900000000,  0.0002495600000000, -0.0014910000000000 ]  - [   0.0005008100000000, -0.0121640700000000,  0.0011168000000000 ]  - [  -0.0001998200000000, -0.0008327200000000, -0.0002930700000000 ]  - [  -0.0007605700000000, -0.0003118100000000, -0.0001754100000000 ]  - [   0.0036416600000000,  0.0022938100000000, -0.0019138600000000 ]  - [  -0.0014864200000000,  0.0013831600000000,  0.0042919600000000 ]  - [   0.0008521700000000,  0.0034690400000000, -0.0071590300000000 ]  - [  -0.0013785500000000, -0.0025022200000000, -0.0073614100000000 ]  - [  -0.0004806600000000, -0.0026706100000000,  0.0080946100000000 ]  - [  -0.0028974000000000,  0.0049343400000000, -0.0026790200000000 ]  - [  -0.0011468700000000,  0.0004488200000000, -0.0001681700000000 ]  - [   0.0013375100000000,  0.0016329400000000,  0.0010960400000000 ]  - [   0.0006615600000000,  0.0004651800000000,  0.0000804700000000 ]  - [  -0.0000485900000000, -0.0000165200000000,  0.0001104700000000 ]  - [  -0.0007960300000000, -0.0017010800000000, -0.0014587200000000 ]  - [  -0.0010849700000000, -0.0002069700000000,  0.0016341700000000 ]  - [  -0.0002076600000000,  0.0001425100000000, -0.0004074200000000 ]  - [   0.0019975700000000, -0.0001433100000000, -0.0015021200000000 ]  - 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