# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/365b8082-c8a7-4827-a574-80a2efac7c6b/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 Ba3Co(CN)3 / P6_3/m (176) / materials id 861914](https://mdr.nims.go.jp/datasets/fbbae58c-0b40-4413-a36a-6bcc7ce3fe9d) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.026290670000000, 0.000000030000000, 0.000000000000000 ] # a - [ -4.513145360000000, 7.816997020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.737457320000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.931828560000000, 0.621285140000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.068171440000000, 0.378714860000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.378714860000000, 0.310543440000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.689456560000000, 0.068171440000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.310543440000000, 0.931828560000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.621285140000000, 0.689456560000000, 0.250000000000000 ] mass: 137.327000 - symbol: Co # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 58.933195 - symbol: Co # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 58.933195 - symbol: C # 9 coordinates: [ 0.155388420000000, 0.460595430000000, 0.750000000000000 ] mass: 12.010700 - symbol: C # 10 coordinates: [ 0.539404570000000, 0.694793000000000, 0.750000000000000 ] mass: 12.010700 - symbol: C # 11 coordinates: [ 0.460595430000000, 0.305207000000000, 0.250000000000000 ] mass: 12.010700 - symbol: C # 12 coordinates: [ 0.844611580000000, 0.539404570000000, 0.250000000000000 ] mass: 12.010700 - symbol: C # 13 coordinates: [ 0.305207000000000, 0.844611580000000, 0.750000000000000 ] mass: 12.010700 - symbol: C # 14 coordinates: [ 0.694793000000000, 0.155388420000000, 0.250000000000000 ] mass: 12.010700 - symbol: N # 15 coordinates: [ 0.029393410000000, 0.313647980000000, 0.750000000000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.970606590000000, 0.686352020000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.715745420000000, 0.029393410000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.686352020000000, 0.715745420000000, 0.750000000000000 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.313647980000000, 0.284254580000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.284254580000000, 0.970606590000000, 0.750000000000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.110787480111263, 0.063963181837089, 0.000000000000000 ] # a* - [ -0.000000000425179, 0.127926362965545, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.174293235526848 ] # c*unit_cell: lattice: - [ 9.026290670000000, 0.000000030000000, 0.000000000000000 ] # a - [ -4.513145360000000, 7.816997020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.737457320000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.931828560000000, 0.621285140000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.068171440000000, 0.378714860000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.378714860000000, 0.310543440000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.689456560000000, 0.068171440000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.310543440000000, 0.931828560000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.621285140000000, 0.689456560000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 6 - symbol: Co # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 58.933195 reduced_to: 7 - symbol: Co # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 58.933195 reduced_to: 8 - symbol: C # 9 coordinates: [ 0.155388420000000, 0.460595430000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 10 coordinates: [ 0.539404570000000, 0.694793000000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 10 - symbol: C # 11 coordinates: [ 0.460595430000000, 0.305207000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 11 - symbol: C # 12 coordinates: [ 0.844611580000000, 0.539404570000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 12 - symbol: C # 13 coordinates: [ 0.305207000000000, 0.844611580000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 14 coordinates: [ 0.694793000000000, 0.155388420000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.029393410000000, 0.313647980000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.970606590000000, 0.686352020000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.715745420000000, 0.029393410000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.686352020000000, 0.715745420000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.313647980000000, 0.284254580000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.284254580000000, 0.970606590000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 20supercell: lattice: - [ 9.026290670000000, 0.000000030000000, 0.000000000000000 ] # a - [ -4.513145360000000, 7.816997020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.474914640000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.931828560000000, 0.621285140000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.931828560000000, 0.621285140000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.068171440000000, 0.378714860000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.068171440000000, 0.378714860000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.378714860000000, 0.310543440000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.378714860000000, 0.310543440000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.689456560000000, 0.068171440000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.689456560000000, 0.068171440000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.310543440000000, 0.931828560000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.310543440000000, 0.931828560000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.621285140000000, 0.689456560000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.621285140000000, 0.689456560000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 11 - symbol: Co # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.375000000000000 ] mass: 58.933195 reduced_to: 13 - symbol: Co # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.875000000000000 ] mass: 58.933195 reduced_to: 13 - symbol: Co # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125000000000000 ] mass: 58.933195 reduced_to: 15 - symbol: Co # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.625000000000000 ] mass: 58.933195 reduced_to: 15 - symbol: C # 17 coordinates: [ 0.155388420000000, 0.460595430000000, 0.375000000000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 18 coordinates: [ 0.155388420000000, 0.460595430000000, 0.875000000000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 19 coordinates: [ 0.539404570000000, 0.694793000000000, 0.375000000000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 20 coordinates: [ 0.539404570000000, 0.694793000000000, 0.875000000000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 21 coordinates: [ 0.460595430000000, 0.305207000000000, 0.125000000000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 22 coordinates: [ 0.460595430000000, 0.305207000000000, 0.625000000000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 23 coordinates: [ 0.844611580000000, 0.539404570000000, 0.125000000000000 ] mass: 12.010700 reduced_to: 23 - symbol: C # 24 coordinates: [ 0.844611580000000, 0.539404570000000, 0.625000000000000 ] mass: 12.010700 reduced_to: 23 - symbol: C # 25 coordinates: [ 0.305207000000000, 0.844611580000000, 0.375000000000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 26 coordinates: [ 0.305207000000000, 0.844611580000000, 0.875000000000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 27 coordinates: [ 0.694793000000000, 0.155388420000000, 0.125000000000000 ] mass: 12.010700 reduced_to: 27 - symbol: C # 28 coordinates: [ 0.694793000000000, 0.155388420000000, 0.625000000000000 ] mass: 12.010700 reduced_to: 27 - symbol: N # 29 coordinates: [ 0.029393410000000, 0.313647980000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.029393410000000, 0.313647980000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 31 coordinates: [ 0.970606590000000, 0.686352020000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.970606590000000, 0.686352020000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 33 coordinates: [ 0.715745420000000, 0.029393410000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.715745420000000, 0.029393410000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.686352020000000, 0.715745420000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.686352020000000, 0.715745420000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 35 - 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[ 0.000000000000000, 0.000000000000000, 2.486192050000000 ]- # 4 (Ba) - [ 1.749645455085437, 1.127561394935519, 0.000000000000000 ] - [ 1.594191511167800, 3.389749114914562, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.486192050000000 ]- # 5 (Ba) - [ 1.749645455085437, 1.127561394935519, 0.000000000000000 ] - [ 1.594191511167800, 3.389749114914562, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.486192050000000 ]- # 6 (Ba) - [ 1.801169619826744, -1.623939006829505, 0.000000000000000 ] - [ -1.157308881572797, 3.338224950173256, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.486192050000000 ]- # 7 (Co) - [ -3.581227900000000, -0.018563180000000, 0.000000000000000 ] - [ 0.018563180000000, -3.581227900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.241874360000000 ]- # 8 (Co) - [ -3.581227900000000, -0.018563180000000, 0.000000000000000 ] - [ 0.018563180000000, -3.581227900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.241874360000000 ]- # 9 (C) - 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