# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9e8d7d37-73b1-4739-968a-fea147e4e7a6/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 Zn3(BO3)2 / Cc (9) / materials id 559949](https://mdr.nims.go.jp/datasets/936c1ffd-a0fb-498c-8616-8fbf6318f581) ## 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: "Cc" number: 9 Hall_symbol: "C -2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.880505834999999, -2.523288010000000, -0.018155045000000 ] # a - [ 11.880505834999999, 2.523288010000000, -0.018155045000000 ] # b - [ -1.926822020000000, 0.000000000000000, 8.201540150000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.811312670000000, 0.444585030000000, 0.629102160000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.190698400000000, 0.557402580000000, 0.869963690000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.517902180000000, 0.901974500000000, 0.460033940000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.228103360000000, 0.874403660000000, 0.427343960000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.901974500000000, 0.517902180000000, 0.960033940000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.484094470000000, 0.100025150000000, 0.039039980000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.557402580000000, 0.190698400000000, 0.369963690000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.874403660000000, 0.228103360000000, 0.927343960000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.100025150000000, 0.484094470000000, 0.539039980000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.444585030000000, 0.811312670000000, 0.129102160000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.127535380000000, 0.773981340000000, 0.571723220000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.773981340000000, 0.127535380000000, 0.071723220000000 ] mass: 65.380000 - symbol: B # 13 coordinates: [ 0.257389970000000, 0.613446850000000, 0.211639150000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.002025940000000, 0.374083460000000, 0.268668810000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.627917690000000, 0.999965610000000, 0.730406130000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.744708700000000, 0.388472400000000, 0.287422580000000 ] mass: 10.811000 - symbol: B # 17 coordinates: [ 0.388472400000000, 0.744708700000000, 0.787422580000000 ] mass: 10.811000 - symbol: B # 18 coordinates: [ 0.374083460000000, 0.002025940000000, 0.768668810000000 ] mass: 10.811000 - symbol: B # 19 coordinates: [ 0.999965610000000, 0.627917690000000, 0.230406130000000 ] mass: 10.811000 - symbol: B # 20 coordinates: [ 0.613446850000000, 0.257389970000000, 0.711639150000000 ] mass: 10.811000 - symbol: O # 21 coordinates: [ 0.333147090000000, 0.506338190000000, 0.708765450000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.740791040000000, 0.099515460000000, 0.568381980000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.513588390000000, 0.163527670000000, 0.871890880000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.495738300000000, 0.668773860000000, 0.290282340000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.533694190000000, 0.899705590000000, 0.908498150000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.768473190000000, 0.160792070000000, 0.850464870000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.160792070000000, 0.768473190000000, 0.350464870000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.729902840000000, 0.904022580000000, 0.229562690000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.488410560000000, 0.838468360000000, 0.627180130000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.102286910000000, 0.468310250000000, 0.090573340000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.838468360000000, 0.488410560000000, 0.127180130000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.506338190000000, 0.333147090000000, 0.208765450000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.099515460000000, 0.740791040000000, 0.068381980000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.668773860000000, 0.495738300000000, 0.790282340000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.272084910000000, 0.097977750000000, 0.269517840000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.163527670000000, 0.513588390000000, 0.371890880000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.261150250000000, 0.902576590000000, 0.930681410000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.841337490000000, 0.233418930000000, 0.148606480000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.097977750000000, 0.272084910000000, 0.769517840000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.904022580000000, 0.729902840000000, 0.729562690000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.233418930000000, 0.841337490000000, 0.648606480000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.899705590000000, 0.533694190000000, 0.408498150000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.468310250000000, 0.102286910000000, 0.590573340000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.902576590000000, 0.261150250000000, 0.430681410000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.042100864833254, -0.198154153635439, 0.009890931695525 ] # a* - [ 0.042100864833254, 0.198154153635439, 0.009890931695525 ] # b* - [ 0.000186390136879, 0.000000000000000, 0.121972107960728 ] # c*unit_cell: lattice: - [ 23.761011669999998, 0.000000000000000, -0.036310090000000 ] # a - [ 0.000000000000000, 5.046576020000000, 0.000000000000000 ] # b - [ -1.926822020000000, 0.000000000000000, 8.201540150000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.627948850000000, 0.816636180000000, 0.629102160000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.874050490000000, 0.683352090000000, 0.869963690000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.709938340000000, 0.192036160000000, 0.460033940000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.551253510000000, 0.323150150000000, 0.427343960000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.709938340000000, 0.807963840000000, 0.960033940000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.792059810000000, 0.307965340000000, 0.039039980000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.874050490000000, 0.316647910000000, 0.369963690000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.551253510000000, 0.676849850000000, 0.927343960000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.792059810000000, 0.692034660000000, 0.539039980000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.627948850000000, 0.183363820000000, 0.129102160000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.950758360000000, 0.823222980000000, 0.571723220000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.950758360000000, 0.176777020000000, 0.071723220000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.127948850000000, 0.316636180000000, 0.629102160000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.374050490000000, 0.183352090000000, 0.869963690000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 15 coordinates: [ 0.209938340000000, 0.692036160000000, 0.460033940000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 16 coordinates: [ 0.051253510000000, 0.823150150000000, 0.427343960000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 17 coordinates: [ 0.209938340000000, 0.307963840000000, 0.960033940000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 18 coordinates: [ 0.292059810000000, 0.807965340000000, 0.039039980000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 19 coordinates: [ 0.374050490000000, 0.816647910000000, 0.369963690000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 20 coordinates: [ 0.051253510000000, 0.176849850000000, 0.927343960000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 21 coordinates: [ 0.292059810000000, 0.192034660000000, 0.539039980000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 22 coordinates: [ 0.127948850000000, 0.683363820000000, 0.129102160000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 23 coordinates: [ 0.450758360000000, 0.323222980000000, 0.571723220000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 24 coordinates: [ 0.450758360000000, 0.676777020000000, 0.071723220000000 ] mass: 65.380000 reduced_to: 12 - symbol: B # 25 coordinates: [ 0.935418410000000, 0.678028440000000, 0.211639150000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.688054700000000, 0.686028760000000, 0.268668810000000 ] mass: 10.811000 reduced_to: 26 - 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symbol: O # 63 coordinates: [ 0.785298580000000, 0.316988330000000, 0.590573340000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.581863420000000, 0.679286830000000, 0.430681410000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.419742640000000, 0.086595550000000, 0.708765450000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.420153250000000, 0.679362210000000, 0.568381980000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 67 coordinates: [ 0.338558030000000, 0.824969640000000, 0.871890880000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.082256080000000, 0.586517780000000, 0.290282340000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 69 coordinates: [ 0.216699890000000, 0.683005700000000, 0.908498150000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.464632630000000, 0.696159440000000, 0.850464870000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 71 coordinates: [ 0.464632630000000, 0.303840560000000, 0.350464870000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 72 coordinates: [ 0.316962710000000, 0.587059870000000, 0.229562690000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 73 coordinates: [ 0.163439460000000, 0.675028900000000, 0.627180130000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.285298580000000, 0.183011670000000, 0.090573340000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 75 coordinates: [ 0.163439460000000, 0.324971100000000, 0.127180130000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 76 coordinates: [ 0.419742640000000, 0.913404450000000, 0.208765450000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 77 coordinates: [ 0.420153250000000, 0.320637790000000, 0.068381980000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.082256080000000, 0.413482220000000, 0.790282340000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 79 coordinates: [ 0.185031330000000, 0.912946420000000, 0.269517840000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 80 coordinates: [ 0.338558030000000, 0.175030360000000, 0.371890880000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 81 coordinates: [ 0.081863420000000, 0.820713170000000, 0.930681410000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 82 coordinates: [ 0.037378210000000, 0.196040720000000, 0.148606480000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 83 coordinates: [ 0.185031330000000, 0.087053580000000, 0.769517840000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 84 coordinates: [ 0.316962710000000, 0.412940130000000, 0.729562690000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 85 coordinates: [ 0.037378210000000, 0.803959280000000, 0.648606480000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 86 coordinates: [ 0.216699890000000, 0.316994300000000, 0.408498150000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 87 coordinates: [ 0.285298580000000, 0.816988330000000, 0.590573340000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 88 coordinates: [ 0.081863420000000, 0.179286830000000, 0.430681410000000 ] mass: 15.999400 reduced_to: 64supercell: lattice: - [ 23.761011669999998, 0.000000000000000, -0.036310090000000 ] # a - [ 0.000000000000000, 5.046576020000000, 0.000000000000000 ] # b - [ -1.926822020000000, 0.000000000000000, 8.201540150000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.627948850000000, 0.816636180000000, 0.629102160000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.874050490000000, 0.683352090000000, 0.869963690000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.709938340000000, 0.192036160000000, 0.460033940000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.551253510000000, 0.323150150000000, 0.427343960000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.709938340000000, 0.807963840000000, 0.960033940000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.792059810000000, 0.307965340000000, 0.039039980000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.874050490000000, 0.316647910000000, 0.369963690000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.551253510000000, 0.676849850000000, 0.927343960000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.792059810000000, 0.692034660000000, 0.539039980000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.627948850000000, 0.183363820000000, 0.129102160000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.950758360000000, 0.823222980000000, 0.571723220000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.950758360000000, 0.176777020000000, 0.071723220000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.127948850000000, 0.316636180000000, 0.629102160000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.374050490000000, 0.183352090000000, 0.869963690000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 15 coordinates: [ 0.209938340000000, 0.692036160000000, 0.460033940000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 16 coordinates: [ 0.051253510000000, 0.823150150000000, 0.427343960000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 17 coordinates: [ 0.209938340000000, 0.307963840000000, 0.960033940000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 18 coordinates: [ 0.292059810000000, 0.807965340000000, 0.039039980000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 19 coordinates: [ 0.374050490000000, 0.816647910000000, 0.369963690000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 20 coordinates: [ 0.051253510000000, 0.176849850000000, 0.927343960000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 21 coordinates: [ 0.292059810000000, 0.192034660000000, 0.539039980000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 22 coordinates: [ 0.127948850000000, 0.683363820000000, 0.129102160000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 23 coordinates: [ 0.450758360000000, 0.323222980000000, 0.571723220000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 24 coordinates: [ 0.450758360000000, 0.676777020000000, 0.071723220000000 ] mass: 65.380000 reduced_to: 12 - symbol: B # 25 coordinates: [ 0.935418410000000, 0.678028440000000, 0.211639150000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.688054700000000, 0.686028760000000, 0.268668810000000 ] mass: 10.811000 reduced_to: 26 - 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