# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ab5878b3-faea-42b9-8dda-a88d843ab404/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 BaLi2SiO4 / P6_3cm (185) / materials id 558310](https://mdr.nims.go.jp/datasets/1f826abb-0103-4166-96b3-901569e38699) ## 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_3cm" number: 185 Hall_symbol: "P 6c -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.085942060000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.042971030000000, 7.002631240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.611987360000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.428076380000000, 0.428076380000000, 0.272921190000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.571923620000000, 0.571923620000000, 0.772921190000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.428076380000000, 0.000000000000000, 0.772921190000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.428076380000000, 0.772921190000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.571923620000000, 0.272921190000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.571923620000000, 0.000000000000000, 0.272921190000000 ] mass: 137.327000 - symbol: Li # 7 coordinates: [ 0.223778210000000, 0.223778210000000, 0.920402270000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.731608270000000, 0.731608270000000, 0.059528840000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.776221790000000, 0.920402270000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.268391730000000, 0.059528840000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.776221790000000, 0.776221790000000, 0.420402270000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.731608270000000, 0.000000000000000, 0.559528840000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.223778210000000, 0.420402270000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.223778210000000, 0.000000000000000, 0.420402270000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.731608270000000, 0.559528840000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.268391730000000, 0.268391730000000, 0.559528840000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.268391730000000, 0.000000000000000, 0.059528840000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.776221790000000, 0.000000000000000, 0.920402270000000 ] mass: 6.941000 - symbol: Si # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.017851630000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.017851630000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.687867210000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.517851630000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.187867210000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.517851630000000 ] mass: 28.085500 - symbol: O # 25 coordinates: [ 0.194172110000000, 0.194172110000000, 0.734974960000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.672406470000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.194172110000000, 0.000000000000000, 0.234974960000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.805827890000000, 0.805827890000000, 0.234974960000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.776728130000000, 0.555082890000000, 0.966523640000000 ] mass: 15.999400 - 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symbol: Li # 7 coordinates: [ 0.223778210000000, 0.223778210000000, 0.920402270000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.731608270000000, 0.731608270000000, 0.059528840000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.776221790000000, 0.920402270000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.268391730000000, 0.059528840000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.776221790000000, 0.776221790000000, 0.420402270000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.731608270000000, 0.000000000000000, 0.559528840000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.223778210000000, 0.420402270000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.223778210000000, 0.000000000000000, 0.420402270000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.731608270000000, 0.559528840000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.268391730000000, 0.268391730000000, 0.559528840000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.268391730000000, 0.000000000000000, 0.059528840000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.776221790000000, 0.000000000000000, 0.920402270000000 ] mass: 6.941000 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.017851630000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.017851630000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.687867210000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.517851630000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.187867210000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.517851630000000 ] mass: 28.085500 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.194172110000000, 0.194172110000000, 0.734974960000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.672406470000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.194172110000000, 0.000000000000000, 0.234974960000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.805827890000000, 0.805827890000000, 0.234974960000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.776728130000000, 0.555082890000000, 0.966523640000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.221645250000000, 0.776728130000000, 0.466523640000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.444917110000000, 0.223271870000000, 0.466523640000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.172406470000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.029102980000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.776728130000000, 0.221645250000000, 0.466523640000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.223271870000000, 0.444917110000000, 0.466523640000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.444917110000000, 0.221645250000000, 0.966523640000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.778354750000000, 0.223271870000000, 0.966523640000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.000000000000000, 0.194172110000000, 0.234974960000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.221645250000000, 0.444917110000000, 0.966523640000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.223271870000000, 0.778354750000000, 0.966523640000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.805827890000000, 0.734974960000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.555082890000000, 0.778354750000000, 0.466523640000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.805827890000000, 0.000000000000000, 0.734974960000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.529102980000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.778354750000000, 0.555082890000000, 0.466523640000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.172406470000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.672406470000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.555082890000000, 0.776728130000000, 0.966523640000000 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 8.085942060000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.042971030000000, 7.002631240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.611987360000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.428076380000000, 0.428076380000000, 0.272921190000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.571923620000000, 0.571923620000000, 0.772921190000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.428076380000000, 0.000000000000000, 0.772921190000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.428076380000000, 0.772921190000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.571923620000000, 0.272921190000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.571923620000000, 0.000000000000000, 0.272921190000000 ] mass: 137.327000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.223778210000000, 0.223778210000000, 0.920402270000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.731608270000000, 0.731608270000000, 0.059528840000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.776221790000000, 0.920402270000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.268391730000000, 0.059528840000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.776221790000000, 0.776221790000000, 0.420402270000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.731608270000000, 0.000000000000000, 0.559528840000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.223778210000000, 0.420402270000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.223778210000000, 0.000000000000000, 0.420402270000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.731608270000000, 0.559528840000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.268391730000000, 0.268391730000000, 0.559528840000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.268391730000000, 0.000000000000000, 0.059528840000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.776221790000000, 0.000000000000000, 0.920402270000000 ] mass: 6.941000 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.017851630000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.017851630000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.687867210000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.517851630000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.187867210000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.517851630000000 ] mass: 28.085500 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.194172110000000, 0.194172110000000, 0.734974960000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.672406470000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.194172110000000, 0.000000000000000, 0.234974960000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.805827890000000, 0.805827890000000, 0.234974960000000 ] mass: 15.999400 reduced_to: 28 - 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