# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6f4a825f-0c65-4eb2-8014-9ffbbd9c1d12/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 Ca2Mg5Si8(O11F)2 / C2/m (12) / materials id 557662](https://mdr.nims.go.jp/datasets/6a2436b6-a944-4235-bc7d-5c74eb54de36) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.916136200000000, -9.013460640000000, -0.006219660000000 ] # a - [ 4.916136200000000, 9.013460640000000, -0.006219660000000 ] # b - [ -1.323258250000000, 0.000000000000000, 5.115729300000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.722576820000000, 0.277423180000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.277423180000000, 0.722576820000000, 0.500000000000000 ] mass: 40.078000 - symbol: Mg # 3 coordinates: [ 0.911593010000000, 0.088406990000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 5 coordinates: [ 0.088406990000000, 0.911593010000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.176097370000000, 0.823902630000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 7 coordinates: [ 0.823902630000000, 0.176097370000000, 0.000000000000000 ] mass: 24.305000 - symbol: Si # 8 coordinates: [ 0.366370200000000, 0.198408820000000, 0.296020080000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.117462140000000, 0.460825900000000, 0.803161820000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.801591180000000, 0.633629800000000, 0.703979920000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.460825900000000, 0.117462140000000, 0.803161820000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.633629800000000, 0.801591180000000, 0.703979920000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.882537860000000, 0.539174100000000, 0.196838180000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.539174100000000, 0.882537860000000, 0.196838180000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.198408820000000, 0.366370200000000, 0.296020080000000 ] mass: 28.085500 - symbol: O # 16 coordinates: [ 0.787558130000000, 0.515666130000000, 0.899361890000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.972913660000000, 0.803211220000000, 0.782707450000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.534129510000000, 0.773431970000000, 0.412366120000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.465870490000000, 0.226568030000000, 0.587633880000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.947578250000000, 0.288310350000000, 0.723350980000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.288310350000000, 0.947578250000000, 0.723350980000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.341580720000000, 0.341580720000000, 0.291016360000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.226568030000000, 0.465870490000000, 0.587633880000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.196788780000000, 0.027086340000000, 0.217292550000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.385135320000000, 0.884428540000000, 0.210899650000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.027086340000000, 0.196788780000000, 0.217292550000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.212441870000000, 0.484333870000000, 0.100638110000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.614864680000000, 0.115571460000000, 0.789100350000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.803211220000000, 0.972913660000000, 0.782707450000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.052421750000000, 0.711689650000000, 0.276649020000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.884428540000000, 0.385135320000000, 0.210899650000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.711689650000000, 0.052421750000000, 0.276649020000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.484333870000000, 0.212441870000000, 0.100638110000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.658419280000000, 0.658419280000000, 0.708983640000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.115571460000000, 0.614864680000000, 0.789100350000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.515666130000000, 0.787558130000000, 0.899361890000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.773431970000000, 0.534129510000000, 0.412366120000000 ] mass: 15.999400 - symbol: F # 38 coordinates: [ 0.897966880000000, 0.897966880000000, 0.288153940000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.102033120000000, 0.102033120000000, 0.711846060000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.101739182615746, -0.055472589271772, 0.026316328493875 ] # a* - [ 0.101739182615746, 0.055472589271772, 0.026316328493875 ] # b* - [ 0.000247387258958, 0.000000000000000, 0.195539540614739 ] # c*unit_cell: lattice: - [ 9.832272400000001, 0.000000000000000, -0.012439320000000 ] # a - [ 0.000000000000000, 18.026921280000000, 0.000000000000000 ] # b - [ -1.323258250000000, 0.000000000000000, 5.115729300000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.777423180000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.722576820000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.277423180000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.222576820000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Mg # 5 coordinates: [ 0.500000000000000, 0.588406990000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.911593010000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.000000000000000, 0.823902630000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.500000000000000, 0.676097370000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.000000000000000, 0.088406990000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 12 coordinates: [ 0.500000000000000, 0.411593010000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 13 coordinates: [ 0.500000000000000, 0.323902630000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 8 - symbol: Mg # 14 coordinates: [ 0.000000000000000, 0.176097370000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Si # 15 coordinates: [ 0.282389510000000, 0.916019310000000, 0.296020080000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.789144020000000, 0.671681880000000, 0.803161820000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.717610490000000, 0.916019310000000, 0.703979920000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.289144020000000, 0.828318120000000, 0.803161820000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.217610490000000, 0.583980690000000, 0.703979920000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.710855980000000, 0.828318120000000, 0.196838180000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.210855980000000, 0.671681880000000, 0.196838180000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.782389510000000, 0.583980690000000, 0.296020080000000 ] mass: 28.085500 reduced_to: 22 - 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symbol: O # 68 coordinates: [ 0.134781930000000, 0.250353390000000, 0.210899650000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 69 coordinates: [ 0.882055700000000, 0.170366050000000, 0.276649020000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 70 coordinates: [ 0.848387870000000, 0.364054000000000, 0.100638110000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 71 coordinates: [ 0.158419280000000, 0.500000000000000, 0.708983640000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 72 coordinates: [ 0.365218070000000, 0.249646610000000, 0.789100350000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 73 coordinates: [ 0.651612130000000, 0.135946000000000, 0.899361890000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 74 coordinates: [ 0.153780740000000, 0.380348770000000, 0.412366120000000 ] mass: 15.999400 reduced_to: 52 - symbol: F # 75 coordinates: [ 0.897966880000000, 0.000000000000000, 0.288153940000000 ] mass: 18.998403 reduced_to: 75 - symbol: F # 76 coordinates: [ 0.102033120000000, 0.000000000000000, 0.711846060000000 ] mass: 18.998403 reduced_to: 76 - symbol: F # 77 coordinates: [ 0.397966880000000, 0.500000000000000, 0.288153940000000 ] mass: 18.998403 reduced_to: 75 - symbol: F # 78 coordinates: [ 0.602033120000000, 0.500000000000000, 0.711846060000000 ] mass: 18.998403 reduced_to: 76supercell: lattice: - [ 9.832272400000001, 0.000000000000000, -0.012439320000000 ] # a - [ 0.000000000000000, 18.026921280000000, 0.000000000000000 ] # b - [ -1.323258250000000, 0.000000000000000, 5.115729300000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.500000000000000, 0.777423180000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.722576820000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.277423180000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.222576820000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Mg # 5 coordinates: [ 0.500000000000000, 0.588406990000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.911593010000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.000000000000000, 0.823902630000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.500000000000000, 0.676097370000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.000000000000000, 0.088406990000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 12 coordinates: [ 0.500000000000000, 0.411593010000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 13 coordinates: [ 0.500000000000000, 0.323902630000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 8 - symbol: Mg # 14 coordinates: [ 0.000000000000000, 0.176097370000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Si # 15 coordinates: [ 0.282389510000000, 0.916019310000000, 0.296020080000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.789144020000000, 0.671681880000000, 0.803161820000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.717610490000000, 0.916019310000000, 0.703979920000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.289144020000000, 0.828318120000000, 0.803161820000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.217610490000000, 0.583980690000000, 0.703979920000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.710855980000000, 0.828318120000000, 0.196838180000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.210855980000000, 0.671681880000000, 0.196838180000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.782389510000000, 0.583980690000000, 0.296020080000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.782389510000000, 0.416019310000000, 0.296020080000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 24 coordinates: [ 0.289144020000000, 0.171681880000000, 0.803161820000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 25 coordinates: [ 0.217610490000000, 0.416019310000000, 0.703979920000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 26 coordinates: [ 0.789144020000000, 0.328318120000000, 0.803161820000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 27 coordinates: [ 0.717610490000000, 0.083980690000000, 0.703979920000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 28 coordinates: [ 0.210855980000000, 0.328318120000000, 0.196838180000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 29 coordinates: [ 0.710855980000000, 0.171681880000000, 0.196838180000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 30 coordinates: [ 0.282389510000000, 0.083980690000000, 0.296020080000000 ] mass: 28.085500 reduced_to: 22 - symbol: O # 31 coordinates: [ 0.651612130000000, 0.864054000000000, 0.899361890000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.888062440000000, 0.915148780000000, 0.782707450000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.153780740000000, 0.619651230000000, 0.412366120000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.346219260000000, 0.880348770000000, 0.587633880000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.617944300000000, 0.670366050000000, 0.723350980000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.117944300000000, 0.829633950000000, 0.723350980000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.341580720000000, 0.000000000000000, 0.291016360000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.846219260000000, 0.619651230000000, 0.587633880000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.111937560000000, 0.915148780000000, 0.217292550000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.134781930000000, 0.749646610000000, 0.210899650000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.611937560000000, 0.584851220000000, 0.217292550000000 ] mass: 15.999400 reduced_to: 41 - 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