# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/da6451cc-5c1b-4105-91d7-915ec7e7c8fc/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 La(HO)3 / P6_3 (173) / materials id 625733](https://mdr.nims.go.jp/datasets/d1e6e1d1-8d1f-40c6-bcd6-02c89547a103) ## 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: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.431745770000000, 0.000000040000000, 0.000000000000000 ] # a - [ -3.215872910000000, 5.570055210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.796164450000000 ] # c points: - symbol: La # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.689768380000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.189768380000000 ] mass: 138.905470 - symbol: H # 3 coordinates: [ 0.276926340000000, 0.137839980000000, 0.633621870000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.862160020000000, 0.139086370000000, 0.633621870000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.860913630000000, 0.723073660000000, 0.633621870000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.723073660000000, 0.862160020000000, 0.133621870000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.137839980000000, 0.860913630000000, 0.133621870000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.139086370000000, 0.276926340000000, 0.133621870000000 ] mass: 1.007940 - symbol: O # 9 coordinates: [ 0.384604500000000, 0.079324600000000, 0.708610840000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.920675400000000, 0.305279900000000, 0.708610840000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.694720100000000, 0.615395500000000, 0.708610840000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.615395500000000, 0.920675400000000, 0.208610840000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.079324600000000, 0.694720100000000, 0.208610840000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.305279900000000, 0.384604500000000, 0.208610840000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.155478781682220, 0.089765717437414, 0.000000000000000 ] # a* - [ -0.000000001116533, 0.179531433479161, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.263423782918572 ] # c*unit_cell: lattice: - [ 6.431745770000000, 0.000000040000000, 0.000000000000000 ] # a - [ -3.215872910000000, 5.570055210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.796164450000000 ] # c points: - symbol: La # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.689768380000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.189768380000000 ] mass: 138.905470 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.276926340000000, 0.137839980000000, 0.633621870000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.862160020000000, 0.139086370000000, 0.633621870000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.860913630000000, 0.723073660000000, 0.633621870000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.723073660000000, 0.862160020000000, 0.133621870000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.137839980000000, 0.860913630000000, 0.133621870000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.139086370000000, 0.276926340000000, 0.133621870000000 ] mass: 1.007940 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.384604500000000, 0.079324600000000, 0.708610840000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.920675400000000, 0.305279900000000, 0.708610840000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.694720100000000, 0.615395500000000, 0.708610840000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.615395500000000, 0.920675400000000, 0.208610840000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.079324600000000, 0.694720100000000, 0.208610840000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.305279900000000, 0.384604500000000, 0.208610840000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 12.863491540000000, 0.000000080000000, 0.000000000000000 ] # a - [ -6.431745820000000, 11.140110419999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.592328900000000 ] # c points: - symbol: La # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.344884190000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.344884190000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.344884190000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.344884190000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.844884190000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.844884190000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.844884190000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.844884190000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.094884190000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.094884190000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.094884190000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.094884190000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.594884190000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.594884190000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.594884190000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.594884190000000 ] mass: 138.905470 reduced_to: 9 - symbol: H # 17 coordinates: [ 0.138463170000000, 0.068919990000000, 0.316810935000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.638463170000000, 0.068919990000000, 0.316810935000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.138463170000000, 0.568919990000000, 0.316810935000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.638463170000000, 0.568919990000000, 0.316810935000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.138463170000000, 0.068919990000000, 0.816810935000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 22 coordinates: [ 0.638463170000000, 0.068919990000000, 0.816810935000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 23 coordinates: [ 0.138463170000000, 0.568919990000000, 0.816810935000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.638463170000000, 0.568919990000000, 0.816810935000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 25 coordinates: [ 0.431080010000000, 0.069543185000000, 0.316810935000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.931080010000000, 0.069543185000000, 0.316810935000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.431080010000000, 0.569543185000000, 0.316810935000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.931080010000000, 0.569543185000000, 0.316810935000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.431080010000000, 0.069543185000000, 0.816810935000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.931080010000000, 0.069543185000000, 0.816810935000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.431080010000000, 0.569543185000000, 0.816810935000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 32 coordinates: [ 0.931080010000000, 0.569543185000000, 0.816810935000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.430456815000000, 0.361536830000000, 0.316810935000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.930456815000000, 0.361536830000000, 0.316810935000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.430456815000000, 0.861536830000000, 0.316810935000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.930456815000000, 0.861536830000000, 0.316810935000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.430456815000000, 0.361536830000000, 0.816810935000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 38 coordinates: [ 0.930456815000000, 0.361536830000000, 0.816810935000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 39 coordinates: [ 0.430456815000000, 0.861536830000000, 0.816810935000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 40 coordinates: [ 0.930456815000000, 0.861536830000000, 0.816810935000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 41 coordinates: [ 0.361536830000000, 0.431080010000000, 0.066810935000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.861536830000000, 0.431080010000000, 0.066810935000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.361536830000000, 0.931080010000000, 0.066810935000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.861536830000000, 0.931080010000000, 0.066810935000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.361536830000000, 0.431080010000000, 0.566810935000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 46 coordinates: [ 0.861536830000000, 0.431080010000000, 0.566810935000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 47 coordinates: [ 0.361536830000000, 0.931080010000000, 0.566810935000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 48 coordinates: [ 0.861536830000000, 0.931080010000000, 0.566810935000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 49 coordinates: [ 0.068919990000000, 0.430456815000000, 0.066810935000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.568919990000000, 0.430456815000000, 0.066810935000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.068919990000000, 0.930456815000000, 0.066810935000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.568919990000000, 0.930456815000000, 0.066810935000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.068919990000000, 0.430456815000000, 0.566810935000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.568919990000000, 0.430456815000000, 0.566810935000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.068919990000000, 0.930456815000000, 0.566810935000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 56 coordinates: [ 0.568919990000000, 0.930456815000000, 0.566810935000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 57 coordinates: [ 0.069543185000000, 0.138463170000000, 0.066810935000000 ] mass: 1.007940 reduced_to: 57 - 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symbol: O # 67 coordinates: [ 0.192302250000000, 0.539662300000000, 0.354305420000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.692302250000000, 0.539662300000000, 0.354305420000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.192302250000000, 0.039662300000000, 0.854305420000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.692302250000000, 0.039662300000000, 0.854305420000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.192302250000000, 0.539662300000000, 0.854305420000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.692302250000000, 0.539662300000000, 0.854305420000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.460337700000000, 0.152639950000000, 0.354305420000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.960337700000000, 0.152639950000000, 0.354305420000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.460337700000000, 0.652639950000000, 0.354305420000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.960337700000000, 0.652639950000000, 0.354305420000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.460337700000000, 0.152639950000000, 0.854305420000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.960337700000000, 0.152639950000000, 0.854305420000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.460337700000000, 0.652639950000000, 0.854305420000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.960337700000000, 0.652639950000000, 0.854305420000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.347360050000000, 0.307697750000000, 0.354305420000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.847360050000000, 0.307697750000000, 0.354305420000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.347360050000000, 0.807697750000000, 0.354305420000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.847360050000000, 0.807697750000000, 0.354305420000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.347360050000000, 0.307697750000000, 0.854305420000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.847360050000000, 0.307697750000000, 0.854305420000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.347360050000000, 0.807697750000000, 0.854305420000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.847360050000000, 0.807697750000000, 0.854305420000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.307697750000000, 0.460337700000000, 0.104305420000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.807697750000000, 0.460337700000000, 0.104305420000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.307697750000000, 0.960337700000000, 0.104305420000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.807697750000000, 0.960337700000000, 0.104305420000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.307697750000000, 0.460337700000000, 0.604305420000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.807697750000000, 0.460337700000000, 0.604305420000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.307697750000000, 0.960337700000000, 0.604305420000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.807697750000000, 0.960337700000000, 0.604305420000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.039662300000000, 0.347360050000000, 0.104305420000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.539662300000000, 0.347360050000000, 0.104305420000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.039662300000000, 0.847360050000000, 0.104305420000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.539662300000000, 0.847360050000000, 0.104305420000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.039662300000000, 0.347360050000000, 0.604305420000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.539662300000000, 0.347360050000000, 0.604305420000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.039662300000000, 0.847360050000000, 0.604305420000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.539662300000000, 0.847360050000000, 0.604305420000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.152639950000000, 0.192302250000000, 0.104305420000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.652639950000000, 0.192302250000000, 0.104305420000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.152639950000000, 0.692302250000000, 0.104305420000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.652639950000000, 0.692302250000000, 0.104305420000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.152639950000000, 0.192302250000000, 0.604305420000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.652639950000000, 0.192302250000000, 0.604305420000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.152639950000000, 0.692302250000000, 0.604305420000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.652639950000000, 0.692302250000000, 0.604305420000000 ] mass: 15.999400 reduced_to: 105born_effective_charge:- # 1 (La) - [ 3.799104700000000, -0.029776200000000, 0.000000000000000 ] - [ 0.029776200000000, 3.799104700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.158193130000000 ]- # 2 (La) - [ 3.799104699934252, -0.029776200064655, 0.000000000000000 ] - [ 0.029776199935345, 3.799104700065749, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.158193130000000 ]- # 3 (H) - [ 0.320313410000000, -0.065686570000000, 0.015279190000000 ] - [ -0.102398500000000, 0.442416210000000, -0.124639900000000 ] - [ 0.037820380000000, -0.109323110000000, 0.505068940000000 ]- # 4 (H) - [ 0.339107539732089, 0.113249295989205, 0.100301724750636 ] - [ 0.076537365763721, 0.423622080267911, 0.075552116496486 ] - [ 0.075766400494972, 0.087414965039336, 0.505068940000000 ]- # 5 (H) - [ 0.484673480363226, 0.007505169465517, -0.115580914750636 ] - 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