# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/33a31c33-5b98-4d8b-aa92-89ad91255a1b/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 Ba2GeO4 / P2_1/c (14) / materials id 752730](https://mdr.nims.go.jp/datasets/c56bb258-2236-423c-a9fd-ddbfc65364fc) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.005830330000000, 0.000000000000000, 0.147557010000000 ] # a - [ 0.000000000000000, 7.598925320000000, 0.000000000000000 ] # b - 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symbol: O # 103 coordinates: [ 0.367342305000000, 0.909282555000000, 0.925861110000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.867342305000000, 0.909282555000000, 0.925861110000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.321727400000000, 0.411261605000000, 0.139012510000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.821727400000000, 0.411261605000000, 0.139012510000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.321727400000000, 0.911261605000000, 0.139012510000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.821727400000000, 0.911261605000000, 0.139012510000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.102920115000000, 0.495887690000000, 0.427412630000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.602920115000000, 0.495887690000000, 0.427412630000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.102920115000000, 0.995887690000000, 0.427412630000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.602920115000000, 0.995887690000000, 0.427412630000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Ba) - [ 2.607431330000000, 0.062424050000000, -0.080232270000000 ] - [ -0.003653620000000, 2.718140160000000, 0.071320860000000 ] - [ -0.021766850000000, 0.137908510000000, 2.875096070000000 ]- # 2 (Ba) - [ 2.667237010000000, 0.054465700000000, 0.063975250000000 ] - [ 0.033880310000000, 3.047936660000000, 0.019955310000000 ] - [ 0.009141250000000, 0.062216850000000, 2.471231640000000 ]- # 3 (Ba) - [ 2.667237010000000, -0.054465700000000, 0.063975250000000 ] - [ -0.033880310000000, 3.047936660000000, -0.019955310000000 ] - [ 0.009141250000000, -0.062216850000000, 2.471231640000000 ]- # 4 (Ba) - [ 2.607431330000000, -0.062424050000000, -0.080232270000000 ] - [ 0.003653620000000, 2.718140160000000, -0.071320860000000 ] - [ -0.021766850000000, -0.137908510000000, 2.875096070000000 ]- # 5 (Ba) - [ 2.607431330000000, -0.062424050000000, -0.080232270000000 ] - [ 0.003653620000000, 2.718140160000000, -0.071320860000000 ] - [ -0.021766850000000, -0.137908510000000, 2.875096070000000 ]- # 6 (Ba) - [ 2.667237010000000, -0.054465700000000, 0.063975250000000 ] - [ -0.033880310000000, 3.047936660000000, -0.019955310000000 ] - [ 0.009141250000000, -0.062216850000000, 2.471231640000000 ]- # 7 (Ba) - [ 2.667237010000000, 0.054465700000000, 0.063975250000000 ] - [ 0.033880310000000, 3.047936660000000, 0.019955310000000 ] - [ 0.009141250000000, 0.062216850000000, 2.471231640000000 ]- # 8 (Ba) - [ 2.607431330000000, 0.062424050000000, -0.080232270000000 ] - [ -0.003653620000000, 2.718140160000000, 0.071320860000000 ] - [ -0.021766850000000, 0.137908510000000, 2.875096070000000 ]- # 9 (Ge) - [ 3.074554140000000, -0.022113020000000, 0.057490620000000 ] - [ -0.032204770000000, 3.055604560000000, -0.013144270000000 ] - [ 0.106693370000000, -0.000499480000000, 2.750764260000000 ]- # 10 (Ge) - [ 3.074554140000000, 0.022113020000000, 0.057490620000000 ] - [ 0.032204770000000, 3.055604560000000, 0.013144270000000 ] - [ 0.106693370000000, 0.000499480000000, 2.750764260000000 ]- # 11 (Ge) - [ 3.074554140000000, 0.022113020000000, 0.057490620000000 ] - [ 0.032204770000000, 3.055604560000000, 0.013144270000000 ] - [ 0.106693370000000, 0.000499480000000, 2.750764260000000 ]- # 12 (Ge) - [ 3.074554140000000, -0.022113020000000, 0.057490620000000 ] - [ -0.032204770000000, 3.055604560000000, -0.013144270000000 ] - [ 0.106693370000000, -0.000499480000000, 2.750764260000000 ]- # 13 (O) - [ -1.614016460000000, 0.115179480000000, 0.053349010000000 ] - [ 0.105895230000000, -2.910849730000000, 0.088458530000000 ] - [ 0.071916250000000, 0.088460720000000, -1.725620250000000 ]- # 14 (O) - [ -2.432798580000000, 0.276783590000000, 0.240381170000000 ] - [ 0.226535940000000, -2.072030170000000, -0.132416630000000 ] - [ 0.259524390000000, -0.101110960000000, -1.834993210000000 ]- # 15 (O) - [ -1.962754690000000, -0.133944950000000, 0.108204570000000 ] - [ -0.116408660000000, -2.003121960000000, 0.242234090000000 ] - [ 0.059097230000000, 0.239243830000000, -2.423138470000000 ]- # 16 (O) - 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