# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/881b70e1-c764-4c0d-80c6-4e16024f9afa/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 Li3GaSiO5 / Pna2_1 (33) / materials id 16996](https://mdr.nims.go.jp/datasets/e63a3bf8-6e31-4534-a361-ce6cd6fa7f5f) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.383178880000000, 0.000000060000000, 0.000000000000000 ] # a - [ 0.000000180000000, 15.571606200000000, 0.000000000000000 ] # b - 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symbol: Li # 10 coordinates: [ 0.676550600000000, 0.304576190000000, 0.000896960000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.176550610000000, 0.195423800000000, 0.000896960000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.823449390000000, 0.804576200000000, 0.500896960000000 ] mass: 6.941000 - symbol: O # 13 coordinates: [ 0.659373310000000, 0.296903630000000, 0.596526280000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.318754510000000, 0.895155090000000, 0.159063970000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.818754640000000, 0.604844830000000, 0.159063910000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.681245490000000, 0.104844910000000, 0.659063970000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.816979080000000, 0.013780320000000, 0.104817550000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.183020920000000, 0.986219680000000, 0.604817550000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.683020850000000, 0.513780300000000, 0.604817570000000 ] mass: 15.999400 - 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symbol: Ga # 40 coordinates: [ 0.830874800000000, 0.199283900000000, 0.498874570000000 ] mass: 69.723000 reciprocal_lattice: # without 2pi - [ 0.185763843686354, -0.000000002147337, 0.000000000000000 ] # a* - [ -0.000000000715779, 0.064219450913163, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.206373952813677 ] # c*unit_cell: lattice: - [ 5.383178880000000, 0.000000060000000, 0.000000000000000 ] # a - [ 0.000000180000000, 15.571606200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.845572740000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.832714530000000, 0.406946200000000, 0.500962790000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.167285470000000, 0.593053800000000, 0.000962790000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.667285480000000, 0.906946200000000, 0.000962800000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.332714520000000, 0.093053800000000, 0.500962800000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.335229000000000, 0.505097700000000, 0.504181420000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.664771000000000, 0.494902300000000, 0.004181420000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.164770980000000, 0.005097700000000, 0.004181430000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.835229020000000, 0.994902300000000, 0.504181430000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.323449400000000, 0.695423810000000, 0.500896960000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.676550600000000, 0.304576190000000, 0.000896960000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.176550610000000, 0.195423800000000, 0.000896960000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.823449390000000, 0.804576200000000, 0.500896960000000 ] mass: 6.941000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.659373310000000, 0.296903630000000, 0.596526280000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.318754510000000, 0.895155090000000, 0.159063970000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.818754640000000, 0.604844830000000, 0.159063910000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.681245490000000, 0.104844910000000, 0.659063970000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.816979080000000, 0.013780320000000, 0.104817550000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.183020920000000, 0.986219680000000, 0.604817550000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.683020850000000, 0.513780300000000, 0.604817570000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.316979150000000, 0.486219700000000, 0.104817570000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.379000050000000, 0.101538620000000, 0.102504130000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.620999950000000, 0.898461380000000, 0.602504130000000 ] mass: 15.999400 reduced_to: 22 - 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symbol: O # 32 coordinates: [ 0.340626690000000, 0.703096370000000, 0.096526280000000 ] mass: 15.999400 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.165914420000000, 0.402384180000000, 0.004331290000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.834085580000000, 0.597615820000000, 0.504331290000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.334085580000000, 0.902384170000000, 0.504331340000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.665914420000000, 0.097615830000000, 0.004331340000000 ] mass: 28.085500 reduced_to: 36 - symbol: Ga # 37 coordinates: [ 0.330874860000000, 0.300716030000000, 0.498874720000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 38 coordinates: [ 0.669125140000000, 0.699283970000000, 0.998874720000000 ] mass: 69.723000 reduced_to: 38 - symbol: Ga # 39 coordinates: [ 0.169125200000000, 0.800716100000000, 0.998874570000000 ] mass: 69.723000 reduced_to: 39 - symbol: Ga # 40 coordinates: [ 0.830874800000000, 0.199283900000000, 0.498874570000000 ] mass: 69.723000 reduced_to: 40supercell: lattice: - [ 5.383178880000000, 0.000000060000000, 0.000000000000000 ] # a - [ 0.000000180000000, 15.571606200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.691145479999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.832714530000000, 0.406946200000000, 0.250481395000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.832714530000000, 0.406946200000000, 0.750481395000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.167285470000000, 0.593053800000000, 0.000481395000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.167285470000000, 0.593053800000000, 0.500481395000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.667285480000000, 0.906946200000000, 0.000481400000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.667285480000000, 0.906946200000000, 0.500481400000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.332714520000000, 0.093053800000000, 0.250481400000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.332714520000000, 0.093053800000000, 0.750481400000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.335229000000000, 0.505097700000000, 0.252090710000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.335229000000000, 0.505097700000000, 0.752090710000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.664771000000000, 0.494902300000000, 0.002090710000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.664771000000000, 0.494902300000000, 0.502090710000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.164770980000000, 0.005097700000000, 0.002090715000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.164770980000000, 0.005097700000000, 0.502090715000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.835229020000000, 0.994902300000000, 0.252090715000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.835229020000000, 0.994902300000000, 0.752090715000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.323449400000000, 0.695423810000000, 0.250448480000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.323449400000000, 0.695423810000000, 0.750448480000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.676550600000000, 0.304576190000000, 0.000448480000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.676550600000000, 0.304576190000000, 0.500448480000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.176550610000000, 0.195423800000000, 0.000448480000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.176550610000000, 0.195423800000000, 0.500448480000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.823449390000000, 0.804576200000000, 0.250448480000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.823449390000000, 0.804576200000000, 0.750448480000000 ] mass: 6.941000 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.659373310000000, 0.296903630000000, 0.298263140000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.659373310000000, 0.296903630000000, 0.798263140000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.318754510000000, 0.895155090000000, 0.079531985000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.318754510000000, 0.895155090000000, 0.579531985000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.818754640000000, 0.604844830000000, 0.079531955000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.818754640000000, 0.604844830000000, 0.579531955000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.681245490000000, 0.104844910000000, 0.329531985000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.681245490000000, 0.104844910000000, 0.829531985000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.816979080000000, 0.013780320000000, 0.052408775000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.816979080000000, 0.013780320000000, 0.552408775000000 ] mass: 15.999400 reduced_to: 33 - 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symbol: O # 53 coordinates: [ 0.686618500000000, 0.687428030000000, 0.307420365000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.686618500000000, 0.687428030000000, 0.807420365000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.313381500000000, 0.312571970000000, 0.057420365000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.313381500000000, 0.312571970000000, 0.557420365000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.840626950000000, 0.796903680000000, 0.048263150000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.840626950000000, 0.796903680000000, 0.548263150000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.159373050000000, 0.203096320000000, 0.298263150000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.159373050000000, 0.203096320000000, 0.798263150000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.181245360000000, 0.395155170000000, 0.329531955000000 ] mass: 15.999400 reduced_to: 61 - 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symbol: Si # 71 coordinates: [ 0.665914420000000, 0.097615830000000, 0.002165670000000 ] mass: 28.085500 reduced_to: 71 - symbol: Si # 72 coordinates: [ 0.665914420000000, 0.097615830000000, 0.502165670000000 ] mass: 28.085500 reduced_to: 71 - symbol: Ga # 73 coordinates: [ 0.330874860000000, 0.300716030000000, 0.249437360000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 74 coordinates: [ 0.330874860000000, 0.300716030000000, 0.749437360000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 75 coordinates: [ 0.669125140000000, 0.699283970000000, 0.499437360000000 ] mass: 69.723000 reduced_to: 75 - symbol: Ga # 76 coordinates: [ 0.669125140000000, 0.699283970000000, 0.999437360000000 ] mass: 69.723000 reduced_to: 75 - symbol: Ga # 77 coordinates: [ 0.169125200000000, 0.800716100000000, 0.499437285000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 78 coordinates: [ 0.169125200000000, 0.800716100000000, 0.999437285000000 ] mass: 69.723000 reduced_to: 77 - symbol: Ga # 79 coordinates: [ 0.830874800000000, 0.199283900000000, 0.249437285000000 ] mass: 69.723000 reduced_to: 79 - 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