# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4d28f273-7c87-4614-99f3-7b0a050e898d/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 BPPbO5 / P3_121 (152) / materials id 21266](https://mdr.nims.go.jp/datasets/946e3100-deab-4728-96bf-2d5c7f862080) ## 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_121" number: 152 Hall_symbol: "P 31 2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.913398840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.456699420000000, 5.987179020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.866249940000000 ] # c points: - symbol: B # 1 coordinates: [ 0.099405410000000, 0.099405410000000, 0.000000000000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.000000000000000, 0.900594590000000, 0.666666670000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.900594590000000, 0.000000000000000, 0.333333330000000 ] mass: 10.811000 - symbol: O # 4 coordinates: [ 0.862520440000000, 0.446911420000000, 0.020470580000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.553088580000000, 0.415609020000000, 0.353803910000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.584390980000000, 0.137479560000000, 0.687137250000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.955720630000000, 0.000000000000000, 0.833333330000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.955720630000000, 0.166666670000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.044279370000000, 0.044279370000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.334856530000000, 0.149267710000000, 0.960483120000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.850732290000000, 0.185588830000000, 0.293816460000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.814411170000000, 0.665143470000000, 0.627149790000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.185588830000000, 0.850732290000000, 0.706183540000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.665143470000000, 0.814411170000000, 0.372850210000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.149267710000000, 0.334856530000000, 0.039516880000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.446911420000000, 0.862520440000000, 0.979529420000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.137479560000000, 0.584390980000000, 0.312862750000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.415609020000000, 0.553088580000000, 0.646196090000000 ] mass: 15.999400 - symbol: P # 19 coordinates: [ 0.597187750000000, 0.597187750000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.000000000000000, 0.402812250000000, 0.166666670000000 ] mass: 30.973762 - symbol: P # 21 coordinates: [ 0.402812250000000, 0.000000000000000, 0.833333330000000 ] mass: 30.973762 - symbol: Pb # 22 coordinates: [ 0.612098060000000, 0.612098060000000, 0.000000000000000 ] mass: 207.200000 - symbol: Pb # 23 coordinates: [ 0.000000000000000, 0.387901940000000, 0.666666670000000 ] mass: 207.200000 - symbol: Pb # 24 coordinates: [ 0.387901940000000, 0.000000000000000, 0.333333330000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.144646652557369, 0.083511783818350, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.167023567636700, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.145639906606720 ] # c*unit_cell: lattice: - [ 6.913398840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.456699420000000, 5.987179020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.866249940000000 ] # c points: - symbol: B # 1 coordinates: [ 0.099405410000000, 0.099405410000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.000000000000000, 0.900594590000000, 0.666666670000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.900594590000000, 0.000000000000000, 0.333333330000000 ] mass: 10.811000 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.862520440000000, 0.446911420000000, 0.020470580000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.553088580000000, 0.415609020000000, 0.353803910000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.584390980000000, 0.137479560000000, 0.687137250000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.955720630000000, 0.000000000000000, 0.833333330000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.955720630000000, 0.166666670000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.044279370000000, 0.044279370000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.334856530000000, 0.149267710000000, 0.960483120000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.850732290000000, 0.185588830000000, 0.293816460000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.814411170000000, 0.665143470000000, 0.627149790000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.185588830000000, 0.850732290000000, 0.706183540000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.665143470000000, 0.814411170000000, 0.372850210000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.149267710000000, 0.334856530000000, 0.039516880000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.446911420000000, 0.862520440000000, 0.979529420000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.137479560000000, 0.584390980000000, 0.312862750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.415609020000000, 0.553088580000000, 0.646196090000000 ] mass: 15.999400 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.597187750000000, 0.597187750000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.000000000000000, 0.402812250000000, 0.166666670000000 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.402812250000000, 0.000000000000000, 0.833333330000000 ] mass: 30.973762 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.612098060000000, 0.612098060000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 22 - symbol: Pb # 23 coordinates: [ 0.000000000000000, 0.387901940000000, 0.666666670000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.387901940000000, 0.000000000000000, 0.333333330000000 ] mass: 207.200000 reduced_to: 24supercell: lattice: - [ 6.913398840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.456699420000000, 5.987179020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.732499880000001 ] # c points: - symbol: B # 1 coordinates: [ 0.099405410000000, 0.099405410000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.099405410000000, 0.099405410000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.000000000000000, 0.900594590000000, 0.333333335000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.000000000000000, 0.900594590000000, 0.833333335000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 5 coordinates: [ 0.900594590000000, 0.000000000000000, 0.166666665000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.900594590000000, 0.000000000000000, 0.666666665000000 ] mass: 10.811000 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.862520440000000, 0.446911420000000, 0.010235290000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.862520440000000, 0.446911420000000, 0.510235290000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.553088580000000, 0.415609020000000, 0.176901955000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.553088580000000, 0.415609020000000, 0.676901955000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.584390980000000, 0.137479560000000, 0.343568625000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.584390980000000, 0.137479560000000, 0.843568625000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.955720630000000, 0.000000000000000, 0.416666665000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.955720630000000, 0.000000000000000, 0.916666665000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.955720630000000, 0.083333335000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.955720630000000, 0.583333335000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.044279370000000, 0.044279370000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.044279370000000, 0.044279370000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.334856530000000, 0.149267710000000, 0.480241560000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.334856530000000, 0.149267710000000, 0.980241560000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.850732290000000, 0.185588830000000, 0.146908230000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.850732290000000, 0.185588830000000, 0.646908230000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.814411170000000, 0.665143470000000, 0.313574895000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.814411170000000, 0.665143470000000, 0.813574895000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.185588830000000, 0.850732290000000, 0.353091770000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.185588830000000, 0.850732290000000, 0.853091770000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.665143470000000, 0.814411170000000, 0.186425105000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.665143470000000, 0.814411170000000, 0.686425105000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.149267710000000, 0.334856530000000, 0.019758440000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.149267710000000, 0.334856530000000, 0.519758440000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.446911420000000, 0.862520440000000, 0.489764710000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.446911420000000, 0.862520440000000, 0.989764710000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.137479560000000, 0.584390980000000, 0.156431375000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.137479560000000, 0.584390980000000, 0.656431375000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.415609020000000, 0.553088580000000, 0.323098045000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.415609020000000, 0.553088580000000, 0.823098045000000 ] mass: 15.999400 reduced_to: 35 - symbol: P # 37 coordinates: [ 0.597187750000000, 0.597187750000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.597187750000000, 0.597187750000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.000000000000000, 0.402812250000000, 0.083333335000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 40 coordinates: [ 0.000000000000000, 0.402812250000000, 0.583333335000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 41 coordinates: [ 0.402812250000000, 0.000000000000000, 0.416666665000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.402812250000000, 0.000000000000000, 0.916666665000000 ] mass: 30.973762 reduced_to: 41 - symbol: Pb # 43 coordinates: [ 0.612098060000000, 0.612098060000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 44 coordinates: [ 0.612098060000000, 0.612098060000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 43 - symbol: Pb # 45 coordinates: [ 0.000000000000000, 0.387901940000000, 0.333333335000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 46 coordinates: [ 0.000000000000000, 0.387901940000000, 0.833333335000000 ] mass: 207.200000 reduced_to: 45 - symbol: Pb # 47 coordinates: [ 0.387901940000000, 0.000000000000000, 0.166666665000000 ] mass: 207.200000 reduced_to: 47 - symbol: Pb # 48 coordinates: [ 0.387901940000000, 0.000000000000000, 0.666666665000000 ] mass: 207.200000 reduced_to: 47born_effective_charge:- # 1 (B) - [ 2.549536020000000, -0.075011910000000, -0.193503120000000 ] - [ -0.075011910000000, 2.462919730000000, 0.111719080000000 ] - [ -0.120936640000000, 0.069822800000000, 2.645313240000000 ]- # 2 (B) - [ 2.549536022146392, 0.075011908712322, 0.193503121336175 ] - [ 0.075011908809238, 2.462919727853608, 0.111719077685677 ] - [ 0.120936638582891, 0.069822802454504, 2.645313240000000 ]- # 3 (B) - [ 2.419611582853608, 0.000000001214991, -0.000000001336175 ] - [ 0.000000001263449, 2.592844167146392, -0.223438157685677 ] - [ 0.000000001417109, -0.139645602454504, 2.645313240000000 ]- # 4 (O) - [ -2.358016640000000, 0.471243050000000, -0.462498620000000 ] - [ 0.529194240000000, -1.142820480000000, 0.059046880000000 ] - [ -0.469350370000000, 0.057711950000000, -2.168321400000000 ]- # 5 (O) - [ -1.013417465991475, 0.247110455157084, 0.180113211922306 ] - [ 0.305061645012293, -2.487419654008525, -0.430058994264619 ] - [ 0.184695170181919, -0.435325318564335, -2.168321400000000 ]- # 6 (O) - [ -1.879821574008524, -0.805280289644292, 0.282385408077694 ] - [ -0.747329100468930, -1.621015545991475, 0.371012114264619 ] - [ 0.284655199818081, 0.377613368564335, -2.168321400000000 ]- # 7 (O) - [ -1.428570260000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.984886290000000, -0.343718110000000 ] - [ -0.000000000000000, -0.222946680000000, -2.421567560000000 ]- # 8 (O) - [ -1.845807282500000, -0.240891907178444, 0.297668614904627 ] - [ -0.240891907334061, -1.567649267500000, 0.171859055000000 ] - [ 0.193077488631764, 0.111473340000000, -2.421567560000000 ]- # 9 (O) - [ -1.845807282500000, 0.240891907178444, -0.297668614904627 ] - [ 0.240891907334061, -1.567649267500000, 0.171859055000000 ] - [ -0.193077488631764, 0.111473340000000, -2.421567560000000 ]- # 10 (O) - [ -2.449217060000000, 0.284001250000000, 0.477604370000000 ] - [ 0.361735000000000, -1.765615970000000, -0.275427410000000 ] - [ 0.545249250000000, -0.326263960000000, -1.783759780000000 ]- # 11 (O) - [ -1.656904244188623, 0.095707017577017, -0.000275051118493 ] - [ 0.173440767455378, -2.557928785811378, 0.551331222512062 ] - [ 0.009928252790575, 0.635331681741891, -1.783759780000000 ]- # 12 (O) - [ -2.216128240811377, -0.496308892226494, -0.477329318881507 ] - [ -0.418575142730577, -1.998704789188622, -0.275903812512062 ] - [ -0.555177502790575, -0.309067721741891, -1.783759780000000 ]- # 13 (O) - [ -2.449217060000000, -0.284001250000000, -0.477604370000000 ] - [ -0.361735000000000, -1.765615970000000, -0.275427410000000 ] - [ -0.545249250000000, -0.326263960000000, -1.783759780000000 ]- # 14 (O) - [ -1.656904244188623, -0.095707017577017, 0.000275051118493 ] - [ -0.173440767455378, -2.557928785811378, 0.551331222512062 ] - [ -0.009928252790575, 0.635331681741891, -1.783759780000000 ]- # 15 (O) - [ -2.216128240811377, 0.496308892226494, 0.477329318881507 ] - [ 0.418575142730577, -1.998704789188622, -0.275903812512062 ] - [ 0.555177502790575, -0.309067721741891, -1.783759780000000 ]- # 16 (O) - [ -1.879821574008524, 0.805280289644292, -0.282385408077694 ] - [ 0.747329100468930, -1.621015545991476, 0.371012114264619 ] - [ -0.284655199818081, 0.377613368564335, -2.168321400000000 ]- # 17 (O) - [ -1.013417465991475, -0.247110455157084, -0.180113211922306 ] - [ -0.305061645012294, -2.487419654008525, -0.430058994264619 ] - [ -0.184695170181919, -0.435325318564335, -2.168321400000000 ]- # 18 (O) - [ -2.358016640000000, -0.471243050000000, 0.462498620000000 ] - [ -0.529194240000000, -1.142820480000000, 0.059046880000000 ] - [ 0.469350370000000, 0.057711950000000, -2.168321400000000 ]- # 19 (P) - [ 3.260542280000000, 0.177985640000000, -0.202636560000000 ] - [ 0.177985640000000, 3.466062390000000, 0.116992270000000 ] - [ -0.244997350000000, 0.141449290000000, 4.273843630000000 ]- # 20 (P) - [ 3.260542276751168, -0.177985638009307, 0.202636557833682 ] - [ -0.177985638239265, 3.466062393248832, 0.116992273752173 ] - [ 0.244997353526839, 0.141449283891335, 4.273843630000000 ]- # 21 (P) - [ 3.568822448248831, -0.000000001818224, 0.000000002166318 ] - [ -0.000000001933204, 3.157782221751168, -0.233984543752173 ] - [ -0.000000003526839, -0.282898573891335, 4.273843630000000 ]- # 22 (Pb) - [ 3.660323680000000, -0.186118290000000, 0.283164180000000 ] - [ -0.186118290000000, 3.445412790000000, -0.163484920000000 ] - [ 0.331056650000000, -0.191135650000000, 3.406573060000000 ]- # 23 (Pb) - [ 3.660323679748919, 0.186118290024729, -0.283164183809935 ] - [ 0.186118290265195, 3.445412790251081, -0.163484913400998 ] - [ -0.331056653522317, -0.191135643899168, 3.406573060000000 ]- # 24 (Pb) - [ 3.337957345251080, -0.000000000205078, 0.000000003809935 ] - [ -0.000000000084845, 3.767779124748919, 0.326969833400998 ] - [ 0.000000003522317, 0.382271293899168, 3.406573060000000 ]dielectric_constant: - [ 3.637255870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.637255870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.796558180000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2661505700000000, -0.0103527200000000, -0.0011844200000000 ] - [ -0.0003597600000000, 0.0002474100000000, -0.0001621500000000 ] - [ -0.0005358500000000, 0.0005441100000000, -0.0013595100000000 ] - [ -0.0171523700000000, 0.0055967900000000, 0.0087261100000000 ] - [ 0.0045741600000000, 0.0067791600000000, -0.0131706000000000 ] - [ 0.0013583600000000, 0.0005513100000000, 0.0013275000000000 ] - [ -0.0067547600000000, 0.0015550700000000, -0.0006596200000000 ] - [ -0.0008965000000000, -0.0001931300000000, 0.0014576200000000 ] - [ 0.0005384800000000, -0.0020641900000000, 0.0003706200000000 ] - [ 0.0000399200000000, -0.0014587500000000, 0.0012316900000000 ] - [ -0.0002651400000000, 0.0001649900000000, 0.0000111900000000 ] - [ -0.0127880500000000, 0.0013974500000000, 0.0145780200000000 ] - 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