# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ff2b35ef-a13c-458f-9035-d6960c9651e2/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 Ba2CaMgAl2F14 / C2/c (15) / materials id 540862](https://mdr.nims.go.jp/datasets/26f44920-5f22-4dd0-b75f-32877f1d70df) ## 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/c" number: 15 Hall_symbol: "-C 2yc"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: - [ 6.775920835000000, -2.601705365000000, -0.001135960000000 ] # a - [ 6.775920835000000, 2.601705365000000, -0.001135960000000 ] # b - [ -0.491666440000000, 0.000000000000000, 14.555380899999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.848010050000000, 0.767631230000000, 0.882100980000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.232368770000000, 0.151989950000000, 0.617899020000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.151989950000000, 0.232368770000000, 0.117899020000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.767631230000000, 0.848010050000000, 0.382100980000000 ] mass: 137.327000 - symbol: Ca # 5 coordinates: [ 0.561570130000000, 0.438429870000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.438429870000000, 0.561570130000000, 0.250000000000000 ] mass: 40.078000 - symbol: Al # 7 coordinates: [ 0.888692540000000, 0.878332920000000, 0.621799820000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.121667080000000, 0.111307460000000, 0.878200180000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.111307460000000, 0.121667080000000, 0.378200180000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.878332920000000, 0.888692540000000, 0.121799820000000 ] mass: 26.981539 - symbol: Mg # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 - symbol: Mg # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: F # 13 coordinates: [ 0.801005610000000, 0.714968110000000, 0.579041330000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.285031890000000, 0.198994390000000, 0.920958670000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.198994390000000, 0.285031890000000, 0.420958670000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.714968110000000, 0.801005610000000, 0.079041330000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.892528480000000, 0.265824920000000, 0.477336030000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.734175080000000, 0.107471520000000, 0.022663970000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.107471520000000, 0.734175080000000, 0.522663970000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.265824920000000, 0.892528480000000, 0.977336030000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.174883420000000, 0.596091640000000, 0.050304290000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.403908360000000, 0.825116580000000, 0.449695710000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.825116580000000, 0.403908360000000, 0.949695710000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.596091640000000, 0.174883420000000, 0.550304290000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.942765950000000, 0.071952990000000, 0.658722500000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.928047010000000, 0.057234050000000, 0.841277500000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.057234050000000, 0.928047010000000, 0.341277500000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.071952990000000, 0.942765950000000, 0.158722500000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.039291110000000, 0.641910550000000, 0.216269410000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.358089450000000, 0.960708890000000, 0.283730590000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.960708890000000, 0.358089450000000, 0.783730590000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.641910550000000, 0.039291110000000, 0.716269410000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.843559410000000, 0.409746630000000, 0.305490030000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.590253370000000, 0.156440590000000, 0.194509970000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.156440590000000, 0.590253370000000, 0.694509970000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.409746630000000, 0.843559410000000, 0.805490030000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.377343950000000, 0.492132770000000, 0.880029180000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.507867230000000, 0.622656050000000, 0.619970820000000 ] mass: 18.998403 - 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symbol: Ba # 4 coordinates: [ 0.307820640000000, 0.540189410000000, 0.382100980000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.807820640000000, 0.959810590000000, 0.882100980000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.692179360000000, 0.459810590000000, 0.617899020000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 7 coordinates: [ 0.692179360000000, 0.540189410000000, 0.117899020000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 8 coordinates: [ 0.807820640000000, 0.040189410000000, 0.382100980000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.438429870000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.000000000000000, 0.561570130000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.500000000000000, 0.938429870000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.061570130000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Al # 13 coordinates: [ 0.383512730000000, 0.494820190000000, 0.621799820000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.116487270000000, 0.994820190000000, 0.878200180000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.116487270000000, 0.005179810000000, 0.378200180000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.383512730000000, 0.505179810000000, 0.121799820000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.883512730000000, 0.994820190000000, 0.621799820000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 18 coordinates: [ 0.616487270000000, 0.494820190000000, 0.878200180000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 19 coordinates: [ 0.616487270000000, 0.505179810000000, 0.378200180000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 20 coordinates: [ 0.883512730000000, 0.005179810000000, 0.121799820000000 ] mass: 26.981539 reduced_to: 16 - symbol: Mg # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 21 - 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symbol: F # 76 coordinates: [ 0.626653020000000, 0.216906390000000, 0.805490030000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 77 coordinates: [ 0.934738360000000, 0.557394410000000, 0.880029180000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 78 coordinates: [ 0.565261640000000, 0.057394410000000, 0.619970820000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 79 coordinates: [ 0.565261640000000, 0.942605590000000, 0.119970820000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 80 coordinates: [ 0.934738360000000, 0.442605590000000, 0.380029180000000 ] mass: 18.998403 reduced_to: 52supercell: lattice: - [ 13.551841670000000, 0.000000000000000, -0.002271920000000 ] # a - [ 0.000000000000000, 5.203410730000000, 0.000000000000000 ] # b - [ -0.491666440000000, 0.000000000000000, 14.555380899999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.307820640000000, 0.459810590000000, 0.882100980000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.192179360000000, 0.959810590000000, 0.617899020000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.192179360000000, 0.040189410000000, 0.117899020000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.307820640000000, 0.540189410000000, 0.382100980000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.807820640000000, 0.959810590000000, 0.882100980000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.692179360000000, 0.459810590000000, 0.617899020000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 7 coordinates: [ 0.692179360000000, 0.540189410000000, 0.117899020000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 8 coordinates: [ 0.807820640000000, 0.040189410000000, 0.382100980000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.438429870000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.000000000000000, 0.561570130000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.500000000000000, 0.938429870000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.500000000000000, 0.061570130000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 10 - symbol: Al # 13 coordinates: [ 0.383512730000000, 0.494820190000000, 0.621799820000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.116487270000000, 0.994820190000000, 0.878200180000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.116487270000000, 0.005179810000000, 0.378200180000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.383512730000000, 0.505179810000000, 0.121799820000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.883512730000000, 0.994820190000000, 0.621799820000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 18 coordinates: [ 0.616487270000000, 0.494820190000000, 0.878200180000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 19 coordinates: [ 0.616487270000000, 0.505179810000000, 0.378200180000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 20 coordinates: [ 0.883512730000000, 0.005179810000000, 0.121799820000000 ] mass: 26.981539 reduced_to: 16 - symbol: Mg # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 22 - symbol: Mg # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 22 - symbol: F # 25 coordinates: [ 0.257986860000000, 0.456981250000000, 0.579041330000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.242013140000000, 0.956981250000000, 0.920958670000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.242013140000000, 0.043018750000000, 0.420958670000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.257986860000000, 0.543018750000000, 0.079041330000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.079176700000000, 0.186648220000000, 0.477336030000000 ] mass: 18.998403 reduced_to: 29 - 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