# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e8a45f7a-8723-49da-8184-8a281a7c0be0/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 Ca(GaO2)2 / Pnma (62) / materials id 4959](https://mdr.nims.go.jp/datasets/9cb6c393-d2fd-41a5-bafd-6d54b8afaca1) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.105062269999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 2.993904980000000, 0.000000000000000 ] # b - 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symbol: Ga # 103 coordinates: [ 0.582138650000000, 0.562500000000000, 0.895548930000000 ] mass: 69.723000 reduced_to: 101 - symbol: Ga # 104 coordinates: [ 0.582138650000000, 0.812500000000000, 0.895548930000000 ] mass: 69.723000 reduced_to: 101 - symbol: Ga # 105 coordinates: [ 0.917861350000000, 0.187500000000000, 0.395548930000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 106 coordinates: [ 0.917861350000000, 0.437500000000000, 0.395548930000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 107 coordinates: [ 0.917861350000000, 0.687500000000000, 0.395548930000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 108 coordinates: [ 0.917861350000000, 0.937500000000000, 0.395548930000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 109 coordinates: [ 0.082138650000000, 0.062500000000000, 0.604451070000000 ] mass: 69.723000 reduced_to: 109 - symbol: Ga # 110 coordinates: [ 0.082138650000000, 0.312500000000000, 0.604451070000000 ] mass: 69.723000 reduced_to: 109 - symbol: Ga # 111 coordinates: [ 0.082138650000000, 0.562500000000000, 0.604451070000000 ] mass: 69.723000 reduced_to: 109 - symbol: Ga # 112 coordinates: [ 0.082138650000000, 0.812500000000000, 0.604451070000000 ] mass: 69.723000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -2.126628480000000, 0.000000000000000, 0.131443350000000 ] - [ 0.000000000000000, -2.329257390000000, 0.000000000000000 ] - [ 0.008025960000000, 0.000000000000000, -2.089153180000000 ]- # 2 (O) - [ -2.126628480000000, 0.000000000000000, 0.131443350000000 ] - [ 0.000000000000000, -2.329257390000000, 0.000000000000000 ] - [ 0.008025960000000, 0.000000000000000, -2.089153180000000 ]- # 3 (O) - [ -2.126628480000000, 0.000000000000000, -0.131443350000000 ] - [ 0.000000000000000, -2.329257390000000, 0.000000000000000 ] - [ -0.008025960000000, 0.000000000000000, -2.089153180000000 ]- # 4 (O) - [ -2.126628480000000, 0.000000000000000, -0.131443350000000 ] - [ 0.000000000000000, -2.329257390000000, 0.000000000000000 ] - [ -0.008025960000000, 0.000000000000000, -2.089153180000000 ]- # 5 (O) - [ -2.001932810000000, 0.000000000000000, 0.257295340000000 ] - [ 0.000000000000000, -2.110446550000000, 0.000000000000000 ] - [ 0.262279410000000, 0.000000000000000, -2.511841770000000 ]- # 6 (O) - [ -2.001932810000000, 0.000000000000000, 0.257295340000000 ] - [ 0.000000000000000, -2.110446550000000, 0.000000000000000 ] - [ 0.262279410000000, 0.000000000000000, -2.511841770000000 ]- # 7 (O) - [ -2.001932810000000, 0.000000000000000, -0.257295340000000 ] - [ 0.000000000000000, -2.110446550000000, 0.000000000000000 ] - [ -0.262279410000000, 0.000000000000000, -2.511841770000000 ]- # 8 (O) - [ -2.001932810000000, 0.000000000000000, -0.257295340000000 ] - [ 0.000000000000000, -2.110446550000000, 0.000000000000000 ] - [ -0.262279410000000, 0.000000000000000, -2.511841770000000 ]- # 9 (O) - [ -2.045453110000000, 0.000000000000000, -0.090334720000000 ] - [ 0.000000000000000, -2.371312660000000, 0.000000000000000 ] - [ -0.058959450000000, 0.000000000000000, -2.259253510000000 ]- # 10 (O) - [ -2.045453110000000, 0.000000000000000, -0.090334720000000 ] - [ 0.000000000000000, -2.371312660000000, 0.000000000000000 ] - [ -0.058959450000000, 0.000000000000000, -2.259253510000000 ]- # 11 (O) - [ -2.045453110000000, 0.000000000000000, 0.090334720000000 ] - [ 0.000000000000000, -2.371312660000000, 0.000000000000000 ] - [ 0.058959450000000, 0.000000000000000, -2.259253510000000 ]- # 12 (O) - [ -2.045453110000000, 0.000000000000000, 0.090334720000000 ] - [ 0.000000000000000, -2.371312660000000, 0.000000000000000 ] - [ 0.058959450000000, 0.000000000000000, -2.259253510000000 ]- # 13 (O) - [ -2.554078410000000, 0.000000000000000, -0.110929370000000 ] - [ 0.000000000000000, -2.361268920000000, 0.000000000000000 ] - [ -0.050781780000000, 0.000000000000000, -1.915850590000000 ]- # 14 (O) - [ -2.554078410000000, 0.000000000000000, -0.110929370000000 ] - [ 0.000000000000000, -2.361268920000000, 0.000000000000000 ] - [ -0.050781780000000, 0.000000000000000, -1.915850590000000 ]- # 15 (O) - [ -2.554078410000000, 0.000000000000000, 0.110929370000000 ] - [ 0.000000000000000, -2.361268920000000, 0.000000000000000 ] - [ 0.050781780000000, 0.000000000000000, -1.915850590000000 ]- # 16 (O) - [ -2.554078410000000, 0.000000000000000, 0.110929370000000 ] - [ 0.000000000000000, -2.361268920000000, 0.000000000000000 ] - [ 0.050781780000000, 0.000000000000000, -1.915850590000000 ]- # 17 (Ca) - [ 2.600834940000000, 0.000000000000000, 0.018334640000000 ] - [ 0.000000000000000, 2.340939690000000, 0.000000000000000 ] - [ -0.093928450000000, 0.000000000000000, 2.430243540000000 ]- # 18 (Ca) - [ 2.600834940000000, 0.000000000000000, 0.018334640000000 ] - [ 0.000000000000000, 2.340939690000000, 0.000000000000000 ] - [ -0.093928450000000, 0.000000000000000, 2.430243540000000 ]- # 19 (Ca) - [ 2.600834940000000, 0.000000000000000, -0.018334640000000 ] - [ 0.000000000000000, 2.340939690000000, 0.000000000000000 ] - [ 0.093928450000000, 0.000000000000000, 2.430243540000000 ]- # 20 (Ca) - [ 2.600834940000000, 0.000000000000000, -0.018334640000000 ] - [ 0.000000000000000, 2.340939690000000, 0.000000000000000 ] - [ 0.093928450000000, 0.000000000000000, 2.430243540000000 ]- # 21 (Ga) - [ 2.998342210000000, 0.000000000000000, 0.070408310000000 ] - [ 0.000000000000000, 3.408841610000001, 0.000000000000000 ] - [ 0.037458420000000, 0.000000000000000, 3.271926860000000 ]- # 22 (Ga) - [ 2.998342210000000, 0.000000000000000, 0.070408310000000 ] - [ 0.000000000000000, 3.408841610000001, 0.000000000000000 ] - [ 0.037458420000000, 0.000000000000000, 3.271926860000000 ]- # 23 (Ga) - [ 2.998342210000000, 0.000000000000000, -0.070408310000000 ] - [ 0.000000000000000, 3.408841610000001, 0.000000000000000 ] - [ -0.037458420000000, 0.000000000000000, 3.271926860000000 ]- # 24 (Ga) - [ 2.998342210000000, 0.000000000000000, -0.070408310000000 ] - [ 0.000000000000000, 3.408841610000001, 0.000000000000000 ] - [ -0.037458420000000, 0.000000000000000, 3.271926860000000 ]- # 25 (Ga) - [ 3.128915680000000, 0.000000000000000, -0.241214750000000 ] - [ 0.000000000000000, 3.422504220000000, 0.000000000000000 ] - [ -0.175613200000000, 0.000000000000000, 3.073928650000000 ]- # 26 (Ga) - [ 3.128915680000000, 0.000000000000000, -0.241214750000000 ] - 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