# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5c1a2975-e263-47b0-8856-97f7dac9a9f7/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 Ba3Si6(NO6)2 / P-3 (147) / materials id 985697](https://mdr.nims.go.jp/datasets/4149cced-5be1-43ce-bb01-93e874e1419c) ## 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: "P-3" number: 147 Hall_symbol: "-P 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.520841750000000, 0.000000020000000, 0.000000000000000 ] # a - [ -3.760420890000000, 6.513240010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.474298100000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.396923410000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.603076590000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Si # 4 coordinates: [ 0.169834950000000, 0.763200570000000, 0.111308420000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.593365620000000, 0.830165050000000, 0.111308420000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.236799430000000, 0.406634380000000, 0.111308420000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.830165050000000, 0.236799430000000, 0.888691580000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.406634380000000, 0.169834950000000, 0.888691580000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.763200570000000, 0.593365620000000, 0.888691580000000 ] mass: 28.085500 - symbol: N # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.935761150000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.064238850000000 ] mass: 14.006700 - symbol: O # 12 coordinates: [ 0.941222640000000, 0.301462730000000, 0.668972690000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.360240100000000, 0.058777360000000, 0.668972690000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.698537270000000, 0.639759900000000, 0.668972690000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.058777360000000, 0.698537270000000, 0.331027310000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.639759900000000, 0.941222640000000, 0.331027310000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.301462730000000, 0.360240100000000, 0.331027310000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.682190310000000, 0.984217580000000, 0.907434460000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.302027270000000, 0.317809690000000, 0.907434460000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.015782420000000, 0.697972730000000, 0.907434460000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.317809690000000, 0.015782420000000, 0.092565540000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.697972730000000, 0.682190310000000, 0.092565540000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.984217580000000, 0.302027270000000, 0.092565540000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.132963839913885, 0.076766709112381, 0.000000000000000 ] # a* - [ -0.000000000408288, 0.153533417612330, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.154456897806420 ] # c*unit_cell: lattice: - [ 7.520841750000000, 0.000000020000000, 0.000000000000000 ] # a - [ -3.760420890000000, 6.513240010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.474298100000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.396923410000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.603076590000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.169834950000000, 0.763200570000000, 0.111308420000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.593365620000000, 0.830165050000000, 0.111308420000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.236799430000000, 0.406634380000000, 0.111308420000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.830165050000000, 0.236799430000000, 0.888691580000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.406634380000000, 0.169834950000000, 0.888691580000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.763200570000000, 0.593365620000000, 0.888691580000000 ] mass: 28.085500 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.935761150000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.064238850000000 ] mass: 14.006700 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.941222640000000, 0.301462730000000, 0.668972690000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.360240100000000, 0.058777360000000, 0.668972690000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.698537270000000, 0.639759900000000, 0.668972690000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.058777360000000, 0.698537270000000, 0.331027310000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.639759900000000, 0.941222640000000, 0.331027310000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.301462730000000, 0.360240100000000, 0.331027310000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.682190310000000, 0.984217580000000, 0.907434460000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.302027270000000, 0.317809690000000, 0.907434460000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.015782420000000, 0.697972730000000, 0.907434460000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.317809690000000, 0.015782420000000, 0.092565540000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.697972730000000, 0.682190310000000, 0.092565540000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.984217580000000, 0.302027270000000, 0.092565540000000 ] mass: 15.999400 reduced_to: 23supercell: lattice: - [ 7.520841750000000, 0.000000020000000, 0.000000000000000 ] # a - [ -3.760420890000000, 6.513240010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.948596200000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.198461705000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.698461705000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.301538295000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.801538295000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.169834950000000, 0.763200570000000, 0.055654210000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.169834950000000, 0.763200570000000, 0.555654210000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.593365620000000, 0.830165050000000, 0.055654210000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.593365620000000, 0.830165050000000, 0.555654210000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.236799430000000, 0.406634380000000, 0.055654210000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.236799430000000, 0.406634380000000, 0.555654210000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.830165050000000, 0.236799430000000, 0.444345790000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.830165050000000, 0.236799430000000, 0.944345790000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.406634380000000, 0.169834950000000, 0.444345790000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.406634380000000, 0.169834950000000, 0.944345790000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.763200570000000, 0.593365620000000, 0.444345790000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.763200570000000, 0.593365620000000, 0.944345790000000 ] mass: 28.085500 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.467880575000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.967880575000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.032119425000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.532119425000000 ] mass: 14.006700 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.941222640000000, 0.301462730000000, 0.334486345000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.941222640000000, 0.301462730000000, 0.834486345000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.360240100000000, 0.058777360000000, 0.334486345000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.360240100000000, 0.058777360000000, 0.834486345000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.698537270000000, 0.639759900000000, 0.334486345000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.698537270000000, 0.639759900000000, 0.834486345000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.058777360000000, 0.698537270000000, 0.165513655000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.058777360000000, 0.698537270000000, 0.665513655000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.639759900000000, 0.941222640000000, 0.165513655000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.639759900000000, 0.941222640000000, 0.665513655000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.301462730000000, 0.360240100000000, 0.165513655000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.301462730000000, 0.360240100000000, 0.665513655000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.682190310000000, 0.984217580000000, 0.453717230000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.682190310000000, 0.984217580000000, 0.953717230000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.302027270000000, 0.317809690000000, 0.453717230000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.302027270000000, 0.317809690000000, 0.953717230000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.015782420000000, 0.697972730000000, 0.453717230000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.015782420000000, 0.697972730000000, 0.953717230000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.317809690000000, 0.015782420000000, 0.046282770000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.317809690000000, 0.015782420000000, 0.546282770000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.697972730000000, 0.682190310000000, 0.046282770000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.697972730000000, 0.682190310000000, 0.546282770000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.984217580000000, 0.302027270000000, 0.046282770000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.984217580000000, 0.302027270000000, 0.546282770000000 ] mass: 15.999400 reduced_to: 45born_effective_charge:- # 1 (Ba) - [ 2.578862100000000, 0.027078510000000, 0.000000000000000 ] - [ -0.027078510000000, 2.578862100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.876473370000000 ]- # 2 (Ba) - [ 2.578862100000000, 0.027078510000000, 0.000000000000000 ] - [ -0.027078510000000, 2.578862100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.876473370000000 ]- # 3 (Ba) - [ 2.941768200000000, -0.112323590000000, 0.000000000000000 ] - [ 0.112323590000000, 2.941768200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.417530270000000 ]- # 4 (Si) - [ 3.215404160000000, 0.116892190000000, 0.157987030000000 ] - [ 0.075183990000000, 3.173965370000000, 0.107031070000000 ] - [ -0.080139440000000, -0.238182670000000, 2.911702730000000 ]- # 5 (Si) - [ 3.101153641858668, -0.009221422723026, 0.013698110757719 ] - [ -0.050929622383808, 3.288215888141332, -0.190336316341629 ] - [ -0.166202522725642, 0.188494125882508, 2.911702730000000 ]- # 6 (Si) - [ 3.267496493163621, -0.045108467529663, -0.171685140757720 ] - [ -0.086816667235610, 3.121873036836379, 0.083305246341629 ] - [ 0.246341962725642, 0.049688544117492, 2.911702730000000 ]- # 7 (Si) - [ 3.215404160000000, 0.116892190000000, 0.157987030000000 ] - [ 0.075183990000000, 3.173965370000000, 0.107031070000000 ] - [ -0.080139440000000, -0.238182670000000, 2.911702730000000 ]- # 8 (Si) - [ 3.101153641858668, -0.009221422723026, 0.013698110757719 ] - [ -0.050929622383808, 3.288215888141332, -0.190336316341629 ] - [ -0.166202522725642, 0.188494125882508, 2.911702730000000 ]- # 9 (Si) - [ 3.267496493163621, -0.045108467529663, -0.171685140757720 ] - [ -0.086816667235610, 3.121873036836379, 0.083305246341629 ] - [ 0.246341962725642, 0.049688544117492, 2.911702730000000 ]- # 10 (N) - [ -2.485323950000000, -0.031837040000000, 0.000000000000000 ] - [ 0.031837040000000, -2.485323950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.696204370000000 ]- # 11 (N) - [ -2.485323950000000, -0.031837040000000, 0.000000000000000 ] - [ 0.031837040000000, -2.485323950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.696204370000000 ]- # 12 (O) - [ -1.856145090000000, -0.005250630000000, 0.207672820000000 ] - [ 0.019943210000000, -1.603348080000000, 0.026724040000000 ] - [ 0.270744200000000, 0.075482930000000, -2.053015210000000 ]- # 13 (O) - [ -1.672909406281450, -0.125734381403669, -0.080692712380517 ] - [ -0.100540541287933, -1.786583763718550, -0.193211957619968 ] - [ -0.070001965218271, -0.272212820343665, -2.053015210000000 ]- # 14 (O) - [ -1.660185258732014, 0.093194251477613, -0.126980107619484 ] - [ 0.118388091136735, -1.799307911267986, 0.166487917619968 ] - [ -0.200742234781729, 0.196729890343665, -2.053015210000000 ]- # 15 (O) - [ -1.856145090000000, -0.005250630000000, 0.207672820000000 ] - [ 0.019943210000000, -1.603348080000000, 0.026724040000000 ] - [ 0.270744200000000, 0.075482930000000, -2.053015210000000 ]- # 16 (O) - [ -1.672909406281450, -0.125734381403669, -0.080692712380517 ] - [ -0.100540541287933, -1.786583763718550, -0.193211957619968 ] - [ -0.070001965218271, -0.272212820343665, -2.053015210000000 ]- # 17 (O) - [ -1.660185258732014, 0.093194251477613, -0.126980107619484 ] - [ 0.118388091136735, -1.799307911267986, 0.166487917619968 ] - [ -0.200742234781729, 0.196729890343665, -2.053015210000000 ]- # 18 (O) - [ -1.287814950000000, -0.101692410000000, 0.044687740000000 ] - [ -0.125791600000000, -2.685009570000000, 0.675607960000000 ] - [ 0.104571510000000, 0.508569020000000, -1.655032230000000 ]- # 19 (O) - [ -2.237207449175518, 0.673923615444765, 0.562749786970812 ] - [ 0.649824424535693, -1.735617070824482, -0.376504698246611 ] - [ 0.388147935415310, -0.344846094107748, -1.655032230000000 ]- # 20 (O) - [ -2.434214380811603, -0.536082420805718, -0.607437526970812 ] - [ -0.560181609100843, -1.538610139188397, -0.299103261753389 ] - [ -0.492719445415310, -0.163722925892251, -1.655032230000000 ]- # 21 (O) - [ -1.287814950000000, -0.101692410000000, 0.044687740000000 ] - [ -0.125791600000000, -2.685009570000000, 0.675607960000000 ] - [ 0.104571510000000, 0.508569020000000, -1.655032230000000 ]- # 22 (O) - [ -2.237207449175518, 0.673923615444765, 0.562749786970812 ] - [ 0.649824424535693, -1.735617070824482, -0.376504698246611 ] - [ 0.388147935415310, -0.344846094107748, -1.655032230000000 ]- # 23 (O) - [ -2.434214380811603, -0.536082420805718, -0.607437526970812 ] - [ -0.560181609100843, -1.538610139188397, -0.299103261753389 ] - [ -0.492719445415310, -0.163722925892251, -1.655032230000000 ]dielectric_constant: - [ 3.178465060000000, -0.000000680000000, 0.000000000000000 ] - [ 0.000000690000000, 3.178465060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.175198310000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000265928, 0.0000000000000000 ] forces: - [ -0.0363993100000000, 0.0000285100000000, 0.0005032500000000 ] - [ -0.0005077500000000, 0.0000001400000000, 0.0006108800000000 ] - [ 0.0076188000000000, 0.0000511000000000, -0.0005849200000000 ] - [ 0.0001831800000000, 0.0000025300000000, -0.0006117300000000 ] - [ 0.0106804300000000, 0.0003542900000000, 0.0000170600000000 ] - [ 0.0005145500000000, -0.0001062500000000, -0.0000010400000000 ] - [ 0.0037565600000000, 0.0085472600000000, -0.0057050100000000 ] - [ -0.0004035500000000, 0.0016982000000000, 0.0008529700000000 ] - [ 0.0029013400000000, -0.0065044000000000, -0.0020164700000000 ] - [ 0.0008655400000000, -0.0010340300000000, 0.0017049400000000 ] - [ 0.0166466800000000, -0.0015876900000000, 0.0108853600000000 ] - [ 0.0029249200000000, -0.0004305200000000, 0.0006937700000000 ] - [ -0.0039749900000000, -0.0030959200000000, 0.0122489500000000 ] - [ -0.0025971900000000, -0.0011470100000000, -0.0092009100000000 ] - [ -0.0011663900000000, -0.0016698700000000, -0.0108827800000000 ] - [ -0.0026311100000000, -0.0003865500000000, 0.0051980700000000 ] - [ -0.0041507500000000, 0.0018782300000000, -0.0046174000000000 ] - [ -0.0035996300000000, 0.0009580200000000, 0.0007510700000000 ] - [ 0.0046544300000000, 0.0000144100000000, 0.0002271200000000 ] - [ 0.0043475200000000, -0.0001248600000000, 0.0002003800000000 ] - [ -0.0028111500000000, 0.0017390300000000, -0.0002116000000000 ] - [ -0.0001611700000000, -0.0000303600000000, -0.0002244300000000 ] - 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