# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5eea94f7-de69-412a-b41f-e7d7bee18811/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 LaGeBO5 / P3_1 (144) / materials id 19957](https://mdr.nims.go.jp/datasets/65158a71-a2a3-4249-a613-ed3394013691) ## 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: "P3_1" number: 144 Hall_symbol: "P 31"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.993948600000000, 0.000000040000000, 0.000000000000000 ] # a - [ -3.496974340000000, 6.056937150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.831688730000000 ] # c points: - symbol: B # 1 coordinates: [ 0.450274090000000, 0.683090050000000, 0.639086420000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.232815950000000, 0.549725910000000, 0.305753080000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.316909950000000, 0.767184050000000, 0.972419750000000 ] mass: 10.811000 - symbol: O # 4 coordinates: [ 0.785254970000000, 0.279402950000000, 0.656585950000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.494147990000000, 0.214745030000000, 0.323252620000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.720597050000000, 0.505852010000000, 0.989919280000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.289308760000000, 0.686108130000000, 0.771964270000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.313891870000000, 0.603200630000000, 0.105297600000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.396799370000000, 0.710691240000000, 0.438630940000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.137947260000000, 0.822089240000000, 0.011546580000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.177910760000000, 0.315858030000000, 0.344879910000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.684141970000000, 0.862052740000000, 0.678213250000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.006914760000000, 0.524099450000000, 0.330600740000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.475900550000000, 0.482815320000000, 0.663934070000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.517184680000000, 0.993085240000000, 0.997267410000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.860101330000000, 0.806488370000000, 0.344879190000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.193511630000000, 0.053612950000000, 0.678212530000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.946387050000000, 0.139898670000000, 0.011545860000000 ] mass: 15.999400 - symbol: Ge # 19 coordinates: [ 0.910104420000000, 0.658960050000000, 0.169921880000000 ] mass: 72.640000 - symbol: Ge # 20 coordinates: [ 0.748855640000000, 0.089895580000000, 0.836588540000000 ] mass: 72.640000 - symbol: Ge # 21 coordinates: [ 0.341039950000000, 0.251144360000000, 0.503255210000000 ] mass: 72.640000 - symbol: La # 22 coordinates: [ 0.921733810000000, 0.669322410000000, 0.669581670000000 ] mass: 138.905470 - symbol: La # 23 coordinates: [ 0.747588580000000, 0.078266190000000, 0.336248340000000 ] mass: 138.905470 - symbol: La # 24 coordinates: [ 0.330677590000000, 0.252411420000000, 0.002915010000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.142980747198800, 0.082549973969638, 0.000000000000000 ] # a* - [ -0.000000000944245, 0.165099946050786, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.146376692428725 ] # c*unit_cell: lattice: - [ 6.993948600000000, 0.000000040000000, 0.000000000000000 ] # a - [ -3.496974340000000, 6.056937150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.831688730000000 ] # c points: - symbol: B # 1 coordinates: [ 0.450274090000000, 0.683090050000000, 0.639086420000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.232815950000000, 0.549725910000000, 0.305753080000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.316909950000000, 0.767184050000000, 0.972419750000000 ] mass: 10.811000 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.785254970000000, 0.279402950000000, 0.656585950000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.494147990000000, 0.214745030000000, 0.323252620000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.720597050000000, 0.505852010000000, 0.989919280000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.289308760000000, 0.686108130000000, 0.771964270000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.313891870000000, 0.603200630000000, 0.105297600000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.396799370000000, 0.710691240000000, 0.438630940000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.137947260000000, 0.822089240000000, 0.011546580000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.177910760000000, 0.315858030000000, 0.344879910000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.684141970000000, 0.862052740000000, 0.678213250000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.006914760000000, 0.524099450000000, 0.330600740000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.475900550000000, 0.482815320000000, 0.663934070000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.517184680000000, 0.993085240000000, 0.997267410000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.860101330000000, 0.806488370000000, 0.344879190000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.193511630000000, 0.053612950000000, 0.678212530000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.946387050000000, 0.139898670000000, 0.011545860000000 ] mass: 15.999400 reduced_to: 18 - symbol: Ge # 19 coordinates: [ 0.910104420000000, 0.658960050000000, 0.169921880000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.748855640000000, 0.089895580000000, 0.836588540000000 ] mass: 72.640000 reduced_to: 20 - symbol: Ge # 21 coordinates: [ 0.341039950000000, 0.251144360000000, 0.503255210000000 ] mass: 72.640000 reduced_to: 21 - symbol: La # 22 coordinates: [ 0.921733810000000, 0.669322410000000, 0.669581670000000 ] mass: 138.905470 reduced_to: 22 - symbol: La # 23 coordinates: [ 0.747588580000000, 0.078266190000000, 0.336248340000000 ] mass: 138.905470 reduced_to: 23 - symbol: La # 24 coordinates: [ 0.330677590000000, 0.252411420000000, 0.002915010000000 ] mass: 138.905470 reduced_to: 24supercell: lattice: - [ 6.993948600000000, 0.000000040000000, 0.000000000000000 ] # a - [ -3.496974340000000, 6.056937150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.663377460000000 ] # c points: - symbol: B # 1 coordinates: [ 0.450274090000000, 0.683090050000000, 0.319543210000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.450274090000000, 0.683090050000000, 0.819543210000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.232815950000000, 0.549725910000000, 0.152876540000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.232815950000000, 0.549725910000000, 0.652876540000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 5 coordinates: [ 0.316909950000000, 0.767184050000000, 0.486209875000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.316909950000000, 0.767184050000000, 0.986209875000000 ] mass: 10.811000 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.785254970000000, 0.279402950000000, 0.328292975000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.785254970000000, 0.279402950000000, 0.828292975000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.494147990000000, 0.214745030000000, 0.161626310000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.494147990000000, 0.214745030000000, 0.661626310000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.720597050000000, 0.505852010000000, 0.494959640000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.720597050000000, 0.505852010000000, 0.994959640000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.289308760000000, 0.686108130000000, 0.385982135000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.289308760000000, 0.686108130000000, 0.885982135000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.313891870000000, 0.603200630000000, 0.052648800000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.313891870000000, 0.603200630000000, 0.552648800000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.396799370000000, 0.710691240000000, 0.219315470000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.396799370000000, 0.710691240000000, 0.719315470000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.137947260000000, 0.822089240000000, 0.005773290000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.137947260000000, 0.822089240000000, 0.505773290000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.177910760000000, 0.315858030000000, 0.172439955000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.177910760000000, 0.315858030000000, 0.672439955000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.684141970000000, 0.862052740000000, 0.339106625000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.684141970000000, 0.862052740000000, 0.839106625000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.006914760000000, 0.524099450000000, 0.165300370000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.006914760000000, 0.524099450000000, 0.665300370000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.475900550000000, 0.482815320000000, 0.331967035000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.475900550000000, 0.482815320000000, 0.831967035000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.517184680000000, 0.993085240000000, 0.498633705000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.517184680000000, 0.993085240000000, 0.998633705000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.860101330000000, 0.806488370000000, 0.172439595000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.860101330000000, 0.806488370000000, 0.672439595000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.193511630000000, 0.053612950000000, 0.339106265000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.193511630000000, 0.053612950000000, 0.839106265000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.946387050000000, 0.139898670000000, 0.005772930000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.946387050000000, 0.139898670000000, 0.505772930000000 ] mass: 15.999400 reduced_to: 35 - symbol: Ge # 37 coordinates: [ 0.910104420000000, 0.658960050000000, 0.084960940000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 38 coordinates: [ 0.910104420000000, 0.658960050000000, 0.584960940000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 39 coordinates: [ 0.748855640000000, 0.089895580000000, 0.418294270000000 ] mass: 72.640000 reduced_to: 39 - symbol: Ge # 40 coordinates: [ 0.748855640000000, 0.089895580000000, 0.918294270000000 ] mass: 72.640000 reduced_to: 39 - symbol: Ge # 41 coordinates: [ 0.341039950000000, 0.251144360000000, 0.251627605000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 42 coordinates: [ 0.341039950000000, 0.251144360000000, 0.751627605000000 ] mass: 72.640000 reduced_to: 41 - symbol: La # 43 coordinates: [ 0.921733810000000, 0.669322410000000, 0.334790835000000 ] mass: 138.905470 reduced_to: 43 - symbol: La # 44 coordinates: [ 0.921733810000000, 0.669322410000000, 0.834790835000000 ] mass: 138.905470 reduced_to: 43 - symbol: La # 45 coordinates: [ 0.747588580000000, 0.078266190000000, 0.168124170000000 ] mass: 138.905470 reduced_to: 45 - symbol: La # 46 coordinates: [ 0.747588580000000, 0.078266190000000, 0.668124170000000 ] mass: 138.905470 reduced_to: 45 - symbol: La # 47 coordinates: [ 0.330677590000000, 0.252411420000000, 0.001457505000000 ] mass: 138.905470 reduced_to: 47 - symbol: La # 48 coordinates: [ 0.330677590000000, 0.252411420000000, 0.501457505000000 ] mass: 138.905470 reduced_to: 47born_effective_charge:- # 1 (B) - [ 2.544939190000000, -0.154097940000000, -0.164985670000000 ] - [ -0.133444420000000, 2.610207070000000, 0.055692680000000 ] - [ -0.131450440000000, 0.186125080000000, 2.413744240000000 ]- # 2 (B) - [ 2.718399594211540, 0.033297009046561, 0.130724110887997 ] - [ 0.053950528757165, 2.436746665788459, 0.115035441295726 ] - [ 0.226914267204216, 0.020776880417161, 2.413744240000000 ]- # 3 (B) - [ 2.469380605815870, 0.089820651503801, 0.034261559112003 ] - [ 0.110474170593884, 2.685765654184130, -0.170728121295726 ] - [ -0.095463827204216, -0.206901960417161, 2.413744240000000 ]- # 4 (O) - [ -1.310687220000000, 0.398003140000000, -0.079917990000000 ] - [ 0.393742340000000, -2.734179100000000, 0.137967980000000 ] - [ -0.047303650000000, 0.052328790000000, -2.200391780000000 ]- # 5 (O) - [ -2.721141979505644, 0.420584096371006, 0.159442770840174 ] - [ 0.416323293803298, -1.323724340494356, 0.000227019554982 ] - [ 0.068969886380948, 0.014801767616814, -2.200391780000000 ]- # 6 (O) - [ -2.035470280500011, -0.812196036361305, -0.079524780840174 ] - [ -0.816456833792660, -2.009396039499989, -0.138194999554982 ] - [ -0.021666236380948, -0.067130557616814, -2.200391780000000 ]- # 7 (O) - [ -2.178462290000000, 0.012256380000000, 0.469523650000000 ] - [ 0.058888160000000, -1.243138270000000, -0.286774360000000 ] - [ 0.507419540000000, -0.315451360000000, -2.267009520000000 ]- # 8 (O) - [ -1.446162785446649, 0.363905155918714, 0.013592056668952 ] - [ 0.410536936095505, -1.975437774553351, 0.550006588150344 ] - [ 0.019479120594870, 0.597163892474110, -2.267009520000000 ]- # 9 (O) - [ -1.507775764491464, -0.446109207441128, -0.483115706668952 ] - [ -0.399477424795683, -1.913824795508536, -0.263232228150344 ] - [ -0.526898660594870, -0.281712532474110, -2.267009520000000 ]- # 10 (O) - [ -2.367063980000000, -0.122203900000000, 0.299769490000000 ] - [ -0.245048500000000, -1.905047310000000, 0.242466780000000 ] - [ 0.391882260000000, 0.135506700000000, -1.743044800000000 ]- # 11 (O) - [ -2.179576431666556, 0.353294487286177, -0.359867136158230 ] - [ 0.230449886104781, -2.092534858333444, 0.138374603020649 ] - [ -0.313293374696546, 0.271626643096286, -1.743044800000001 ]- # 12 (O) - [ -1.861526523496477, -0.046823686729629, 0.060097646158230 ] - [ -0.169668286074942, -2.410584766503523, -0.380841383020649 ] - [ -0.078588885303454, -0.407133343096286, -1.743044800000001 ]- # 13 (O) - [ -2.569898350000000, 0.175666160000000, -0.040263260000000 ] - [ 0.296832920000000, -1.675024910000000, 0.166090680000000 ] - [ -0.147192300000000, 0.121652020000000, -1.713976190000000 ]- # 14 (O) - [ -1.694145166563727, 0.208783415285667, -0.123707118471550 ] - [ 0.329950176729956, -2.550778093436272, -0.117914346070961 ] - [ -0.031757589461277, -0.188298281151072, -1.713976190000000 ]- # 15 (O) - [ -2.103341373275466, -0.566199717890201, 0.163970378471550 ] - [ -0.445032954703798, -2.141581886724534, -0.048176333929039 ] - [ 0.178949889461277, 0.066646261151072, -1.713976190000000 ]- # 16 (O) - [ -1.992976810000000, 0.839981090000000, 0.099059650000000 ] - [ 0.803454850000000, -2.008838370000000, -0.152635890000000 ] - [ 0.059381960000000, -0.124698420000000, -2.191081070000000 ]- # 17 (O) - [ -1.293244343283225, -0.399464124513453, 0.082656733555476 ] - [ -0.435990359331008, -2.708570836716775, 0.162106118370449 ] - [ 0.078301019314452, 0.113775495872790, -2.191081070000000 ]- # 18 (O) - [ -2.716501616765251, -0.385727609300706, -0.181716383555476 ] - [ -0.422253846680478, -1.285313563234749, -0.009470228370449 ] - [ -0.137682979314452, 0.010922924127210, -2.191081070000000 ]- # 19 (Ge) - [ 3.228034740000000, 0.057643710000000, -0.031285620000000 ] - [ 0.001985920000000, 3.010384910000000, 0.155697140000000 ] - [ -0.097029110000000, 0.102317900000000, 3.610010380000000 ]- # 20 (Ge) - [ 3.038976980302281, 0.107166628788495, 0.150480488775099 ] - [ 0.051508838296355, 3.199442669697720, -0.050754428230664 ] - [ 0.137124455446539, 0.032870724221898, 3.610010380000001 ]- # 21 (Ge) - [ 3.090617754623853, -0.081323653509120, -0.119194868775099 ] - [ -0.136981443310053, 3.147801895376147, -0.104942711769336 ] - [ -0.040095345446539, -0.135188624221898, 3.610010380000001 ]- # 22 (La) - [ 3.861428050000000, 0.052046820000000, 0.157834380000000 ] - [ 0.082884190000000, 4.730322650000000, -0.113034620000000 ] - [ 0.168550050000000, -0.348204710000000, 4.091748730000000 ]- # 23 (La) - [ 4.454672158790070, -0.425393837238728, -0.176808042703816 ] - [ -0.394556464669619, 4.137078541209929, -0.080171272539688 ] - [ -0.385829148968432, 0.028133729925413, 4.091748730000000 ]- # 24 (La) - [ 4.571525841250855, 0.327090960689933, 0.018973662703816 ] - [ 0.357928331071214, 4.020224858749144, 0.193205892539688 ] - [ 0.217279098968432, 0.320070980074587, 4.091748730000000 ]dielectric_constant: - [ 3.671252540000000, -0.000022460000000, 0.000000000000000 ] - [ 0.000022460000000, 3.671252550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.807456100000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000571923, 0.0000000000000000 ] forces: - [ -0.2809066600000000, -0.0057770200000000, 0.0032835100000000 ] - [ -0.0008346000000000, 0.0000920000000000, -0.0015507900000000 ] - [ 0.0110333600000000, 0.0121799800000000, 0.0147246000000000 ] - [ 0.0018625600000000, 0.0022199500000000, -0.0052626800000000 ] - [ 0.0021944800000000, -0.0171518600000000, -0.0381944600000000 ] - [ 0.0012739900000000, -0.0025808900000000, 0.0004857200000000 ] - [ 0.0015473800000000, -0.0115262900000000, 0.0021563600000000 ] - [ 0.0001598700000000, -0.0001559800000000, 0.0012377000000000 ] - [ -0.0017054700000000, 0.0038925000000000, 0.0055432600000000 ] - [ -0.0004829600000000, 0.0000762800000000, 0.0002482000000000 ] - [ -0.0032512600000000, -0.0003594800000000, -0.0022592400000000 ] - 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