# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bbaf0adf-4826-494c-84ac-e7c8f496f50a/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 Sr(GaO2)2 / P2_1/c (14) / materials id 554923](https://mdr.nims.go.jp/datasets/c85c14f2-fc3b-4969-8837-bc413b6eec47) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.100679250000001, 0.000000000000000, -0.013230650000000 ] # a - [ 0.000000000000000, 10.723296120000001, 0.000000000000000 ] # b - [ -7.847572020000000, 0.000000000000000, 9.062490370000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.721065170000000, 0.108784540000000, 0.225364870000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.278934830000000, 0.891215460000000, 0.774635130000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.721065170000000, 0.391215460000000, 0.725364870000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.703599480000000, 0.845970740000000, 0.698902770000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.278934830000000, 0.608784540000000, 0.274635130000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.296400520000000, 0.345970740000000, 0.801097230000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.703599480000000, 0.654029260000000, 0.198902770000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.296400520000000, 0.154029260000000, 0.301097230000000 ] mass: 87.620000 - symbol: Ga # 9 coordinates: [ 0.903874830000000, 0.365085400000000, 0.093114360000000 ] mass: 69.723000 - symbol: Ga # 10 coordinates: [ 0.151865450000000, 0.363002680000000, 0.432198220000000 ] mass: 69.723000 - symbol: Ga # 11 coordinates: [ 0.151865450000000, 0.136997320000000, 0.932198220000000 ] mass: 69.723000 - symbol: Ga # 12 coordinates: [ 0.903874830000000, 0.134914600000000, 0.593114360000000 ] mass: 69.723000 - symbol: Ga # 13 coordinates: [ 0.758422160000000, 0.114157200000000, 0.928747640000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.331803460000000, 0.114775800000000, 0.595147670000000 ] mass: 69.723000 - symbol: Ga # 15 coordinates: [ 0.668196540000000, 0.614775800000000, 0.904852330000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.848134550000000, 0.863002680000000, 0.067801780000000 ] mass: 69.723000 - symbol: Ga # 17 coordinates: [ 0.241577840000000, 0.614157200000000, 0.571252360000000 ] mass: 69.723000 - symbol: Ga # 18 coordinates: [ 0.668196540000000, 0.885224200000000, 0.404852330000000 ] mass: 69.723000 - symbol: Ga # 19 coordinates: [ 0.331803460000000, 0.385224200000000, 0.095147670000000 ] mass: 69.723000 - 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symbol: Ga # 9 coordinates: [ 0.903874830000000, 0.365085400000000, 0.093114360000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.151865450000000, 0.363002680000000, 0.432198220000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 11 coordinates: [ 0.151865450000000, 0.136997320000000, 0.932198220000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 12 coordinates: [ 0.903874830000000, 0.134914600000000, 0.593114360000000 ] mass: 69.723000 reduced_to: 12 - symbol: Ga # 13 coordinates: [ 0.758422160000000, 0.114157200000000, 0.928747640000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.331803460000000, 0.114775800000000, 0.595147670000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.668196540000000, 0.614775800000000, 0.904852330000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.848134550000000, 0.863002680000000, 0.067801780000000 ] mass: 69.723000 reduced_to: 16 - symbol: Ga # 17 coordinates: [ 0.241577840000000, 0.614157200000000, 0.571252360000000 ] mass: 69.723000 reduced_to: 17 - 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symbol: O # 54 coordinates: [ 0.684623890000000, 0.215075110000000, 0.414617640000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.191301340000000, 0.382481330000000, 0.169497690000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.808698660000000, 0.882481330000000, 0.330502310000000 ] mass: 15.999400 reduced_to: 56supercell: lattice: - [ 16.201358500000001, 0.000000000000000, -0.026461300000000 ] # a - [ 0.000000000000000, 10.723296120000001, 0.000000000000000 ] # b - [ -7.847572020000000, 0.000000000000000, 9.062490370000001 ] # c points: - symbol: Sr # 1 coordinates: [ 0.360532585000000, 0.108784540000000, 0.225364870000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.860532585000000, 0.108784540000000, 0.225364870000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.139467415000000, 0.891215460000000, 0.774635130000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.639467415000000, 0.891215460000000, 0.774635130000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.360532585000000, 0.391215460000000, 0.725364870000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.860532585000000, 0.391215460000000, 0.725364870000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.351799740000000, 0.845970740000000, 0.698902770000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.851799740000000, 0.845970740000000, 0.698902770000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.139467415000000, 0.608784540000000, 0.274635130000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.639467415000000, 0.608784540000000, 0.274635130000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.148200260000000, 0.345970740000000, 0.801097230000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.648200260000000, 0.345970740000000, 0.801097230000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 13 coordinates: [ 0.351799740000000, 0.654029260000000, 0.198902770000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.851799740000000, 0.654029260000000, 0.198902770000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.148200260000000, 0.154029260000000, 0.301097230000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.648200260000000, 0.154029260000000, 0.301097230000000 ] mass: 87.620000 reduced_to: 15 - symbol: Ga # 17 coordinates: [ 0.451937415000000, 0.365085400000000, 0.093114360000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.951937415000000, 0.365085400000000, 0.093114360000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.075932725000000, 0.363002680000000, 0.432198220000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.575932725000000, 0.363002680000000, 0.432198220000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 21 coordinates: [ 0.075932725000000, 0.136997320000000, 0.932198220000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.575932725000000, 0.136997320000000, 0.932198220000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.451937415000000, 0.134914600000000, 0.593114360000000 ] mass: 69.723000 reduced_to: 23 - symbol: Ga # 24 coordinates: [ 0.951937415000000, 0.134914600000000, 0.593114360000000 ] mass: 69.723000 reduced_to: 23 - symbol: Ga # 25 coordinates: [ 0.379211080000000, 0.114157200000000, 0.928747640000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.879211080000000, 0.114157200000000, 0.928747640000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.165901730000000, 0.114775800000000, 0.595147670000000 ] mass: 69.723000 reduced_to: 27 - symbol: Ga # 28 coordinates: [ 0.665901730000000, 0.114775800000000, 0.595147670000000 ] mass: 69.723000 reduced_to: 27 - symbol: Ga # 29 coordinates: [ 0.334098270000000, 0.614775800000000, 0.904852330000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.834098270000000, 0.614775800000000, 0.904852330000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.424067275000000, 0.863002680000000, 0.067801780000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 32 coordinates: [ 0.924067275000000, 0.863002680000000, 0.067801780000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 33 coordinates: [ 0.120788920000000, 0.614157200000000, 0.571252360000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 34 coordinates: [ 0.620788920000000, 0.614157200000000, 0.571252360000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 35 coordinates: [ 0.334098270000000, 0.885224200000000, 0.404852330000000 ] mass: 69.723000 reduced_to: 35 - symbol: Ga # 36 coordinates: [ 0.834098270000000, 0.885224200000000, 0.404852330000000 ] mass: 69.723000 reduced_to: 35 - symbol: Ga # 37 coordinates: [ 0.165901730000000, 0.385224200000000, 0.095147670000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 38 coordinates: [ 0.665901730000000, 0.385224200000000, 0.095147670000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 39 coordinates: [ 0.048062585000000, 0.865085400000000, 0.406885640000000 ] mass: 69.723000 reduced_to: 39 - symbol: Ga # 40 coordinates: [ 0.548062585000000, 0.865085400000000, 0.406885640000000 ] mass: 69.723000 reduced_to: 39 - symbol: Ga # 41 coordinates: [ 0.379211080000000, 0.385842800000000, 0.428747640000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 42 coordinates: [ 0.879211080000000, 0.385842800000000, 0.428747640000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 43 coordinates: [ 0.120788920000000, 0.885842800000000, 0.071252360000000 ] mass: 69.723000 reduced_to: 43 - symbol: Ga # 44 coordinates: [ 0.620788920000000, 0.885842800000000, 0.071252360000000 ] mass: 69.723000 reduced_to: 43 - symbol: Ga # 45 coordinates: [ 0.424067275000000, 0.636997320000000, 0.567801780000000 ] mass: 69.723000 reduced_to: 45 - symbol: Ga # 46 coordinates: [ 0.924067275000000, 0.636997320000000, 0.567801780000000 ] mass: 69.723000 reduced_to: 45 - symbol: Ga # 47 coordinates: [ 0.048062585000000, 0.634914600000000, 0.906885640000000 ] mass: 69.723000 reduced_to: 47 - symbol: Ga # 48 coordinates: [ 0.548062585000000, 0.634914600000000, 0.906885640000000 ] mass: 69.723000 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.198417250000000, 0.258634490000000, 0.545081800000000 ] mass: 15.999400 reduced_to: 49 - 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