# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e7ce345a-185d-493a-b555-b1e82fe3bc70/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 RbSO3 / P321 (150) / materials id 3404](https://mdr.nims.go.jp/datasets/65b03fb6-30cf-4941-881c-7fb3ce40b6a3) ## 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: "P321" number: 150 Hall_symbol: "P 3 2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.158124180000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.079062100000000, 8.797193620000000, 0.000000000000000 ] # b - 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symbol: Rb # 30 coordinates: [ 0.383151570000000, 0.383151570000000, 0.000000000000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.098443372248674, 0.056836307416005, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.113672614608203, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.152531788597134 ] # c*unit_cell: lattice: - [ 10.158124180000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.079062100000000, 8.797193620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.556010450000000 ] # c points: - symbol: O # 1 coordinates: [ 0.207958930000000, 0.516252660000000, 0.201909020000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.483747340000000, 0.691706270000000, 0.201909020000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.308293730000000, 0.792041070000000, 0.201909020000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.691706270000000, 0.483747340000000, 0.798090980000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.792041070000000, 0.308293730000000, 0.798090980000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.516252660000000, 0.207958930000000, 0.798090980000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.176476800000000, 0.621747820000000, 0.646410970000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.378252180000000, 0.554728940000000, 0.646410970000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.445271060000000, 0.823523200000000, 0.646410970000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.554728940000000, 0.378252180000000, 0.353589030000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.823523200000000, 0.445271060000000, 0.353589030000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.621747820000000, 0.176476800000000, 0.353589030000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.149904520000000, 0.125656300000000, 0.227375700000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.874343700000000, 0.024248220000000, 0.227375700000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.975751780000000, 0.850095480000000, 0.227375700000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.024248220000000, 0.874343700000000, 0.772624300000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.850095480000000, 0.975751780000000, 0.772624300000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.125656300000000, 0.149904520000000, 0.772624300000000 ] mass: 15.999400 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.168839250000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.831160750000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.592878700000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.407121300000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.260675910000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.739324090000000 ] mass: 32.065000 reduced_to: 24 - symbol: Rb # 25 coordinates: [ 0.292249470000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.000000000000000, 0.292249470000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 26 - symbol: Rb # 27 coordinates: [ 0.707750530000000, 0.707750530000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 27 - symbol: Rb # 28 coordinates: [ 0.616848430000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 28 - symbol: Rb # 29 coordinates: [ 0.000000000000000, 0.616848430000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 29 - symbol: Rb # 30 coordinates: [ 0.383151570000000, 0.383151570000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 30supercell: lattice: - [ 10.158124180000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.079062100000000, 8.797193620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.112020899999999 ] # c points: - symbol: O # 1 coordinates: [ 0.207958930000000, 0.516252660000000, 0.100954510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.207958930000000, 0.516252660000000, 0.600954510000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.483747340000000, 0.691706270000000, 0.100954510000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.483747340000000, 0.691706270000000, 0.600954510000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.308293730000000, 0.792041070000000, 0.100954510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.308293730000000, 0.792041070000000, 0.600954510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.691706270000000, 0.483747340000000, 0.399045490000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.691706270000000, 0.483747340000000, 0.899045490000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.792041070000000, 0.308293730000000, 0.399045490000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.792041070000000, 0.308293730000000, 0.899045490000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.516252660000000, 0.207958930000000, 0.399045490000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.516252660000000, 0.207958930000000, 0.899045490000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.176476800000000, 0.621747820000000, 0.323205485000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.176476800000000, 0.621747820000000, 0.823205485000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.378252180000000, 0.554728940000000, 0.323205485000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.378252180000000, 0.554728940000000, 0.823205485000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.445271060000000, 0.823523200000000, 0.323205485000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.445271060000000, 0.823523200000000, 0.823205485000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.554728940000000, 0.378252180000000, 0.176794515000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.554728940000000, 0.378252180000000, 0.676794515000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.823523200000000, 0.445271060000000, 0.176794515000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.823523200000000, 0.445271060000000, 0.676794515000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.621747820000000, 0.176476800000000, 0.176794515000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.621747820000000, 0.176476800000000, 0.676794515000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.149904520000000, 0.125656300000000, 0.113687850000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.149904520000000, 0.125656300000000, 0.613687850000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.874343700000000, 0.024248220000000, 0.113687850000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.874343700000000, 0.024248220000000, 0.613687850000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.975751780000000, 0.850095480000000, 0.113687850000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.975751780000000, 0.850095480000000, 0.613687850000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.024248220000000, 0.874343700000000, 0.386312150000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.024248220000000, 0.874343700000000, 0.886312150000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.850095480000000, 0.975751780000000, 0.386312150000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.850095480000000, 0.975751780000000, 0.886312150000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.125656300000000, 0.149904520000000, 0.386312150000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.125656300000000, 0.149904520000000, 0.886312150000000 ] mass: 15.999400 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.084419625000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.584419625000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.415580375000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.915580375000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.296439350000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.796439350000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.203560650000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.703560650000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.333333330000000, 0.666666670000000, 0.130337955000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.630337955000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.369662045000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.869662045000000 ] mass: 32.065000 reduced_to: 47 - symbol: Rb # 49 coordinates: [ 0.292249470000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 50 coordinates: [ 0.292249470000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 51 coordinates: [ 0.000000000000000, 0.292249470000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 51 - symbol: Rb # 52 coordinates: [ 0.000000000000000, 0.292249470000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 51 - symbol: Rb # 53 coordinates: [ 0.707750530000000, 0.707750530000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 54 coordinates: [ 0.707750530000000, 0.707750530000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 55 coordinates: [ 0.616848430000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 56 coordinates: [ 0.616848430000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 57 coordinates: [ 0.000000000000000, 0.616848430000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 58 coordinates: [ 0.000000000000000, 0.616848430000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 59 coordinates: [ 0.383151570000000, 0.383151570000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 59 - symbol: Rb # 60 coordinates: [ 0.383151570000000, 0.383151570000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 59born_effective_charge:- # 1 (O) - [ -0.960730270000000, -0.307751870000000, -0.093200610000000 ] - [ -0.284217360000000, -1.595265440000000, -0.271983580000000 ] - [ -0.174750040000000, -0.516109930000000, -1.224303310000000 ]- # 2 (O) - [ -1.692961843169958, -0.138536734627125, 0.282144995278511 ] - [ -0.115002227266002, -0.863033866830042, 0.055277694591882 ] - [ 0.534339329410836, 0.106716990103946, -1.224303310000000 ]- # 3 (O) - [ -1.180301451789914, 0.410986843163453, -0.188944385278511 ] - [ 0.434521348526439, -1.375694258210086, 0.216705885408118 ] - [ -0.359589289410836, 0.409392939896055, -1.224303310000000 ]- # 4 (O) - [ -0.960730270699659, 0.307751870000000, 0.093200610000000 ] - [ 0.284217361442585, -1.595265439300341, -0.271983579788113 ] - [ 0.174750041173351, -0.516109930000000, -1.224303310000000 ]- # 5 (O) - [ -1.692961843484915, 0.138536734627125, -0.282144995278511 ] - [ 0.115002225379200, -0.863033866515085, 0.055277693950439 ] - [ -0.534339329653452, 0.106716990103946, -1.224303310000000 ]- # 6 (O) - [ -1.180301450855555, -0.410986843163453, 0.188944385278511 ] - [ -0.434521348082223, -1.375694259144445, 0.216705885837674 ] - [ 0.359589288480101, 0.409392939896055, -1.224303310000000 ]- # 7 (O) - [ -1.596125870000000, -0.261626890000000, 0.388855510000000 ] - [ -0.247155590000000, -0.889925810000000, 0.070403230000000 ] - [ 0.602895600000000, 0.134089520000000, -1.204857730000000 ]- # 8 (O) - [ -1.286785101309849, 0.425753567659941, -0.255398740481183 ] - [ 0.440224864405915, -1.199266578690151, 0.301557134022875 ] - [ -0.417572730960503, 0.455078147064813, -1.204857730000000 ]- # 9 (O) - [ -0.846166548665476, -0.185833626729737, -0.133456769518817 ] - [ -0.171362325461088, -1.639885131334524, -0.371960364022875 ] - [ -0.185322869039497, -0.589167667064813, -1.204857730000000 ]- # 10 (O) - [ -1.596125870594796, 0.261626890000000, -0.388855510000000 ] - [ 0.247155588394488, -0.889925809405204, 0.070403229115956 ] - [ -0.602895600304846, 0.134089520000000, -1.204857730000000 ]- # 11 (O) - [ -1.286785100341919, -0.425753567659941, 0.255398740481183 ] - [ -0.440224864604884, -1.199266579658081, 0.301557134603511 ] - [ 0.417572729925904, 0.455078147064813, -1.204857730000000 ]- # 12 (O) - [ -0.846166549087960, 0.185833626729737, 0.133456769518817 ] - [ 0.171362327265569, -1.639885130912040, -0.371960363719467 ] - [ 0.185322870378942, -0.589167667064813, -1.204857730000000 ]- # 13 (O) - [ -1.161308780000000, -0.436759350000000, -0.227319690000000 ] - [ -0.421248600000000, -1.323794490000000, -0.207450640000000 ] - [ -0.396808260000000, -0.428307960000000, -1.271256830000000 ]- # 14 (O) - [ -1.654701403141947, 0.136388238378851, 0.293317369564710 ] - [ 0.151898983957495, -0.830401866858053, -0.093139305549500 ] - [ 0.569329703325998, -0.129492055002338, -1.271256830000000 ]- # 15 (O) - [ -0.911644721831605, 0.277104990535939, -0.065997679564710 ] - [ 0.292615736993771, -1.573458548168395, 0.300589945549500 ] - [ -0.172521443325998, 0.557800015002339, -1.271256830000000 ]- # 16 (O) - [ -1.161308780992951, 0.436759350000000, 0.227319690000000 ] - [ 0.421248600369403, -1.323794489007049, -0.207450639483200 ] - 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