# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9e8caa25-d449-44c7-aeb4-93bcc99a96c6/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 NaNdH2S2O9 / P3_121 (152) / materials id 560799](https://mdr.nims.go.jp/datasets/10396e11-f661-4c5c-a8b0-319daa00e656) ## 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: "P3_121" number: 152 Hall_symbol: "P 31 2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.946193480000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.473096760000000, 6.015580030000000, 0.000000000000000 ] # b - 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symbol: H # 10 coordinates: [ 0.954170500000000, 0.896999480000000, 0.870475630000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.896999480000000, 0.954170500000000, 0.129524370000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.057171010000000, 0.103000520000000, 0.796191040000000 ] mass: 1.007940 - symbol: S # 13 coordinates: [ 0.454520700000000, 0.441263000000000, 0.742652470000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.558737000000000, 0.013257720000000, 0.075985800000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.986742280000000, 0.545479300000000, 0.409319130000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.013257720000000, 0.558737000000000, 0.924014200000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.441263000000000, 0.454520700000000, 0.257347530000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.545479300000000, 0.986742280000000, 0.590680870000000 ] mass: 32.065000 - symbol: O # 19 coordinates: [ 0.491357820000000, 0.134501810000000, 0.002694340000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.920352840000000, 0.166666670000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.611995420000000, 0.869593200000000, 0.009474270000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.920352840000000, 0.000000000000000, 0.833333330000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.079647160000000, 0.079647160000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.130406800000000, 0.742402220000000, 0.342807600000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.408336260000000, 0.240714630000000, 0.802989860000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.380796730000000, 0.878605510000000, 0.151344270000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.502191240000000, 0.121394490000000, 0.515322400000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.865498190000000, 0.356856030000000, 0.336027670000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.356856030000000, 0.865498190000000, 0.663972330000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.591663740000000, 0.832378380000000, 0.530343480000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.742402220000000, 0.130406800000000, 0.657192400000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.759285370000000, 0.167621620000000, 0.136323190000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.497808760000000, 0.619203270000000, 0.818010940000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.832378380000000, 0.591663740000000, 0.469656520000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.508642180000000, 0.643143970000000, 0.330639000000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.619203270000000, 0.497808760000000, 0.181989060000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.121394490000000, 0.502191240000000, 0.484677600000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.643143970000000, 0.508642180000000, 0.669361000000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.134501810000000, 0.491357820000000, 0.997305660000000 ] mass: 15.999400 - 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