# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bff7dfa5-6dca-4152-a3b1-96fc934cb690/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 BaZn2(BO3)2 / P2_12_12_1 (19) / materials id 557974](https://mdr.nims.go.jp/datasets/23678d42-9cc4-4b66-b49f-0805b7076ca6) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.924021120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.302457510000000, 0.000000000000000 ] # b - 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symbol: Zn # 10 coordinates: [ 0.952767230000000, 0.158481630000000, 0.032054190000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.048045450000000, 0.870477740000000, 0.895065470000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.547232770000000, 0.841518370000000, 0.532054190000000 ] mass: 65.380000 - symbol: B # 13 coordinates: [ 0.559728570000000, 0.911042970000000, 0.007840950000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.528931390000000, 0.665224630000000, 0.333086070000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.971068610000000, 0.334775370000000, 0.833086070000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.059728570000000, 0.588957030000000, 0.992159050000000 ] mass: 10.811000 - symbol: B # 17 coordinates: [ 0.471068610000000, 0.165224630000000, 0.166913930000000 ] mass: 10.811000 - symbol: B # 18 coordinates: [ 0.940271430000000, 0.088957030000000, 0.507840950000000 ] mass: 10.811000 - symbol: B # 19 coordinates: [ 0.440271430000000, 0.411042970000000, 0.492159050000000 ] mass: 10.811000 - 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symbol: Zn # 11 coordinates: [ 0.048045450000000, 0.870477740000000, 0.895065470000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.547232770000000, 0.841518370000000, 0.532054190000000 ] mass: 65.380000 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.559728570000000, 0.911042970000000, 0.007840950000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.528931390000000, 0.665224630000000, 0.333086070000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.971068610000000, 0.334775370000000, 0.833086070000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.059728570000000, 0.588957030000000, 0.992159050000000 ] mass: 10.811000 reduced_to: 16 - symbol: B # 17 coordinates: [ 0.471068610000000, 0.165224630000000, 0.166913930000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.940271430000000, 0.088957030000000, 0.507840950000000 ] mass: 10.811000 reduced_to: 18 - symbol: B # 19 coordinates: [ 0.440271430000000, 0.411042970000000, 0.492159050000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.028931390000000, 0.834775370000000, 0.666913930000000 ] mass: 10.811000 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.377197370000000, 0.749349660000000, 0.407425530000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.192178070000000, 0.165987000000000, 0.159319540000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.103499890000000, 0.408020180000000, 0.751417970000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.912857350000000, 0.558873240000000, 0.085310930000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.038256140000000, 0.166269090000000, 0.596050920000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.122802630000000, 0.250650340000000, 0.907425530000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.396500110000000, 0.591979820000000, 0.251417970000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.807821930000000, 0.665987000000000, 0.340680460000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.307821930000000, 0.834013000000000, 0.659319540000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.877197370000000, 0.750650340000000, 0.592574470000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.412857350000000, 0.941126760000000, 0.914689070000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.692178070000000, 0.334013000000000, 0.840680460000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.538256140000000, 0.333730910000000, 0.403949080000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.087142650000000, 0.058873240000000, 0.414689070000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.667455660000000, 0.039836570000000, 0.514491340000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.603499890000000, 0.091979820000000, 0.248582030000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.167455660000000, 0.460163430000000, 0.485508660000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.961743860000000, 0.666269090000000, 0.903949080000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.587142650000000, 0.441126760000000, 0.585310930000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.622802630000000, 0.249349660000000, 0.092574470000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.832544340000000, 0.960163430000000, 0.014491340000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.461743860000000, 0.833730910000000, 0.096050920000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.332544340000000, 0.539836570000000, 0.985508660000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.896500110000000, 0.908020180000000, 0.748582030000000 ] mass: 15.999400 reduced_to: 44supercell: lattice: - [ 9.848042240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.302457510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.106505130000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.485034440000000, 0.395186300000000, 0.270677110000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.985034440000000, 0.395186300000000, 0.270677110000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.235034440000000, 0.104813700000000, 0.729322890000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.735034440000000, 0.104813700000000, 0.729322890000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.264965560000000, 0.604813700000000, 0.770677110000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.764965560000000, 0.604813700000000, 0.770677110000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.014965560000000, 0.895186300000000, 0.229322890000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.514965560000000, 0.895186300000000, 0.229322890000000 ] mass: 137.327000 reduced_to: 7 - symbol: Zn # 9 coordinates: [ 0.274022725000000, 0.629522260000000, 0.104934530000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.774022725000000, 0.629522260000000, 0.104934530000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.475977275000000, 0.370477740000000, 0.604934530000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.975977275000000, 0.370477740000000, 0.604934530000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 13 coordinates: [ 0.023616385000000, 0.658481630000000, 0.467945810000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.523616385000000, 0.658481630000000, 0.467945810000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 15 coordinates: [ 0.226383615000000, 0.341518370000000, 0.967945810000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.726383615000000, 0.341518370000000, 0.967945810000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 17 coordinates: [ 0.225977275000000, 0.129522260000000, 0.395065470000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.725977275000000, 0.129522260000000, 0.395065470000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 19 coordinates: [ 0.476383615000000, 0.158481630000000, 0.032054190000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.976383615000000, 0.158481630000000, 0.032054190000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 21 coordinates: [ 0.024022725000000, 0.870477740000000, 0.895065470000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.524022725000000, 0.870477740000000, 0.895065470000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 23 coordinates: [ 0.273616385000000, 0.841518370000000, 0.532054190000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.773616385000000, 0.841518370000000, 0.532054190000000 ] mass: 65.380000 reduced_to: 23 - symbol: B # 25 coordinates: [ 0.279864285000000, 0.911042970000000, 0.007840950000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.779864285000000, 0.911042970000000, 0.007840950000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 27 coordinates: [ 0.264465695000000, 0.665224630000000, 0.333086070000000 ] mass: 10.811000 reduced_to: 27 - 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