# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e4d8cba6-eb3c-4d4e-80a2-d84cd34d7d05/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 BaMgSiO4 / P6_3 (173) / materials id 560186](https://mdr.nims.go.jp/datasets/4e44d3e3-a9af-4259-a7bd-eed4fd1e8001) ## 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: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.136880529999999, 0.000000050000000, 0.000000000000000 ] # a - [ -4.568440310000000, 7.912770630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.738182600000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.736294460000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.253726420000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.236294460000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.726866860000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.753726420000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.226866860000000 ] mass: 137.327000 - symbol: Mg # 7 coordinates: [ 0.013256360000000, 0.681936790000000, 0.538405510000000 ] mass: 24.305000 - symbol: Mg # 8 coordinates: [ 0.331319550000000, 0.013256360000000, 0.038405510000000 ] mass: 24.305000 - symbol: Mg # 9 coordinates: [ 0.668680450000000, 0.986743640000000, 0.538405510000000 ] mass: 24.305000 - symbol: Mg # 10 coordinates: [ 0.318063210000000, 0.331319550000000, 0.538405510000000 ] mass: 24.305000 - symbol: Mg # 11 coordinates: [ 0.681936790000000, 0.668680450000000, 0.038405510000000 ] mass: 24.305000 - symbol: Mg # 12 coordinates: [ 0.986743640000000, 0.318063210000000, 0.038405510000000 ] mass: 24.305000 - symbol: Si # 13 coordinates: [ 0.987597950000000, 0.327799210000000, 0.434697880000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.340201270000000, 0.012402050000000, 0.434697880000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.672200790000000, 0.659798730000000, 0.434697880000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.659798730000000, 0.987597950000000, 0.934697880000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.012402050000000, 0.672200790000000, 0.934697880000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.327799210000000, 0.340201270000000, 0.934697880000000 ] mass: 28.085500 - symbol: O # 19 coordinates: [ 0.716406780000000, 0.650117660000000, 0.253922700000000 ] mass: 15.999400 - 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symbol: Ba # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.236294460000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.726866860000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.753726420000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.226866860000000 ] mass: 137.327000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.013256360000000, 0.681936790000000, 0.538405510000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.331319550000000, 0.013256360000000, 0.038405510000000 ] mass: 24.305000 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.668680450000000, 0.986743640000000, 0.538405510000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.318063210000000, 0.331319550000000, 0.538405510000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.681936790000000, 0.668680450000000, 0.038405510000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.986743640000000, 0.318063210000000, 0.038405510000000 ] mass: 24.305000 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.987597950000000, 0.327799210000000, 0.434697880000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.340201270000000, 0.012402050000000, 0.434697880000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.672200790000000, 0.659798730000000, 0.434697880000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.659798730000000, 0.987597950000000, 0.934697880000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.012402050000000, 0.672200790000000, 0.934697880000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.327799210000000, 0.340201270000000, 0.934697880000000 ] mass: 28.085500 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.716406780000000, 0.650117660000000, 0.253922700000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.440343080000000, 0.536008720000000, 0.995692150000000 ] mass: 15.999400 reduced_to: 20 - 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symbol: O # 30 coordinates: [ 0.238107510000000, 0.805625080000000, 0.450036320000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.463991280000000, 0.904334370000000, 0.995692150000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.432482430000000, 0.238107510000000, 0.950036320000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.904334370000000, 0.440343080000000, 0.495692150000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.910679770000000, 0.144837800000000, 0.522282890000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.144837800000000, 0.234158050000000, 0.022282890000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.089320230000000, 0.855162200000000, 0.022282890000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.765841950000000, 0.910679770000000, 0.022282890000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.349882340000000, 0.066289110000000, 0.253922700000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.194374920000000, 0.432482430000000, 0.450036320000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.567517570000000, 0.761892490000000, 0.450036320000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.234158050000000, 0.089320230000000, 0.522282890000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.283593220000000, 0.349882340000000, 0.753922700000000 ] mass: 15.999400 reduced_to: 42supercell: lattice: - [ 9.136880529999999, 0.000000050000000, 0.000000000000000 ] # a - [ -4.568440310000000, 7.912770630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.476365200000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.368147230000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.868147230000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.126863210000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.626863210000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.118147230000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.618147230000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.363433430000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.863433430000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.376863210000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.876863210000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.113433430000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.613433430000000 ] mass: 137.327000 reduced_to: 11 - symbol: Mg # 13 coordinates: [ 0.013256360000000, 0.681936790000000, 0.269202755000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.013256360000000, 0.681936790000000, 0.769202755000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 15 coordinates: [ 0.331319550000000, 0.013256360000000, 0.019202755000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 16 coordinates: [ 0.331319550000000, 0.013256360000000, 0.519202755000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 17 coordinates: [ 0.668680450000000, 0.986743640000000, 0.269202755000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.668680450000000, 0.986743640000000, 0.769202755000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.318063210000000, 0.331319550000000, 0.269202755000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.318063210000000, 0.331319550000000, 0.769202755000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 21 coordinates: [ 0.681936790000000, 0.668680450000000, 0.019202755000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.681936790000000, 0.668680450000000, 0.519202755000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 23 coordinates: [ 0.986743640000000, 0.318063210000000, 0.019202755000000 ] mass: 24.305000 reduced_to: 23 - symbol: Mg # 24 coordinates: [ 0.986743640000000, 0.318063210000000, 0.519202755000000 ] mass: 24.305000 reduced_to: 23 - symbol: Si # 25 coordinates: [ 0.987597950000000, 0.327799210000000, 0.217348940000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.987597950000000, 0.327799210000000, 0.717348940000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.340201270000000, 0.012402050000000, 0.217348940000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.340201270000000, 0.012402050000000, 0.717348940000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.672200790000000, 0.659798730000000, 0.217348940000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.672200790000000, 0.659798730000000, 0.717348940000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.659798730000000, 0.987597950000000, 0.467348940000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.659798730000000, 0.987597950000000, 0.967348940000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.012402050000000, 0.672200790000000, 0.467348940000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.012402050000000, 0.672200790000000, 0.967348940000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.327799210000000, 0.340201270000000, 0.467348940000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.327799210000000, 0.340201270000000, 0.967348940000000 ] mass: 28.085500 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.716406780000000, 0.650117660000000, 0.126961350000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.716406780000000, 0.650117660000000, 0.626961350000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.440343080000000, 0.536008720000000, 0.497846075000000 ] mass: 15.999400 reduced_to: 39 - 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