# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2bad2202-c832-4903-8b9b-e6fd5b4f8ff6/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 CaPSe3 / P2_1/c (14) / materials id 11007](https://mdr.nims.go.jp/datasets/1791f18a-cb50-4cf3-82dc-ae5b13e72825) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.818723940000000, 0.000000000000000, 0.005021960000000 ] # a - [ 0.000000000000000, 7.447950380000000, 0.000000000000000 ] # b - [ -6.440224740000000, 0.000000000000000, 9.455421800000000 ] # c points: - symbol: P # 1 coordinates: [ 0.629549330000000, 0.108186300000000, 0.564870080000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.370450670000000, 0.891813700000000, 0.435129920000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.370450670000000, 0.608186300000000, 0.935129920000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.629549330000000, 0.391813700000000, 0.064870080000000 ] mass: 30.973762 - symbol: Ca # 5 coordinates: [ 0.716324150000000, 0.613532270000000, 0.753275890000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.716324150000000, 0.886467730000000, 0.253275890000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.283675850000000, 0.113532270000000, 0.746724110000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.283675850000000, 0.386467730000000, 0.246724110000000 ] mass: 40.078000 - symbol: Se # 9 coordinates: [ 0.892098670000000, 0.986873990000000, 0.771188060000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.222091240000000, 0.792263140000000, 0.551689040000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.777908760000000, 0.292263140000000, 0.948310960000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.777908760000000, 0.207736860000000, 0.448310960000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.396110010000000, 0.185569070000000, 0.061080450000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.603889990000000, 0.685569070000000, 0.438919550000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.603889990000000, 0.814430930000000, 0.938919550000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.396110010000000, 0.314430930000000, 0.561080450000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.107901330000000, 0.486873990000000, 0.728811940000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.107901330000000, 0.013126010000000, 0.228811940000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.892098670000000, 0.513126010000000, 0.271188060000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.222091240000000, 0.707736860000000, 0.051689040000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.146581475142063, 0.000000000000000, 0.099838765800549 ] # a* - [ 0.000000000000000, 0.134265126508536, 0.000000000000000 ] # b* - [ -0.000077852296859, 0.000000000000000, 0.105706401560182 ] # c*unit_cell: lattice: - [ 6.818723940000000, 0.000000000000000, 0.005021960000000 ] # a - [ 0.000000000000000, 7.447950380000000, 0.000000000000000 ] # b - [ -6.440224740000000, 0.000000000000000, 9.455421800000000 ] # c points: - symbol: P # 1 coordinates: [ 0.629549330000000, 0.108186300000000, 0.564870080000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.370450670000000, 0.891813700000000, 0.435129920000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.370450670000000, 0.608186300000000, 0.935129920000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.629549330000000, 0.391813700000000, 0.064870080000000 ] mass: 30.973762 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.716324150000000, 0.613532270000000, 0.753275890000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.716324150000000, 0.886467730000000, 0.253275890000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.283675850000000, 0.113532270000000, 0.746724110000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.283675850000000, 0.386467730000000, 0.246724110000000 ] mass: 40.078000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.892098670000000, 0.986873990000000, 0.771188060000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.222091240000000, 0.792263140000000, 0.551689040000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.777908760000000, 0.292263140000000, 0.948310960000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.777908760000000, 0.207736860000000, 0.448310960000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.396110010000000, 0.185569070000000, 0.061080450000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.603889990000000, 0.685569070000000, 0.438919550000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.603889990000000, 0.814430930000000, 0.938919550000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.396110010000000, 0.314430930000000, 0.561080450000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.107901330000000, 0.486873990000000, 0.728811940000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.107901330000000, 0.013126010000000, 0.228811940000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.892098670000000, 0.513126010000000, 0.271188060000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.222091240000000, 0.707736860000000, 0.051689040000000 ] mass: 78.960000 reduced_to: 20supercell: lattice: - [ 13.637447880000000, 0.000000000000000, 0.010043920000000 ] # a - [ 0.000000000000000, 14.895900760000000, 0.000000000000000 ] # b - [ -6.440224740000000, 0.000000000000000, 9.455421800000000 ] # c points: - symbol: P # 1 coordinates: [ 0.314774665000000, 0.054093150000000, 0.564870080000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.814774665000000, 0.054093150000000, 0.564870080000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.314774665000000, 0.554093150000000, 0.564870080000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.814774665000000, 0.554093150000000, 0.564870080000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.185225335000000, 0.445906850000000, 0.435129920000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.685225335000000, 0.445906850000000, 0.435129920000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.185225335000000, 0.945906850000000, 0.435129920000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.685225335000000, 0.945906850000000, 0.435129920000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.185225335000000, 0.304093150000000, 0.935129920000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.685225335000000, 0.304093150000000, 0.935129920000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.185225335000000, 0.804093150000000, 0.935129920000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.685225335000000, 0.804093150000000, 0.935129920000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.314774665000000, 0.195906850000000, 0.064870080000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.814774665000000, 0.195906850000000, 0.064870080000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.314774665000000, 0.695906850000000, 0.064870080000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.814774665000000, 0.695906850000000, 0.064870080000000 ] mass: 30.973762 reduced_to: 13 - symbol: Ca # 17 coordinates: [ 0.358162075000000, 0.306766135000000, 0.753275890000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.858162075000000, 0.306766135000000, 0.753275890000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.358162075000000, 0.806766135000000, 0.753275890000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.858162075000000, 0.806766135000000, 0.753275890000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 21 coordinates: [ 0.358162075000000, 0.443233865000000, 0.253275890000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.858162075000000, 0.443233865000000, 0.253275890000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 23 coordinates: [ 0.358162075000000, 0.943233865000000, 0.253275890000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 24 coordinates: [ 0.858162075000000, 0.943233865000000, 0.253275890000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 25 coordinates: [ 0.141837925000000, 0.056766135000000, 0.746724110000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.641837925000000, 0.056766135000000, 0.746724110000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.141837925000000, 0.556766135000000, 0.746724110000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.641837925000000, 0.556766135000000, 0.746724110000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 29 coordinates: [ 0.141837925000000, 0.193233865000000, 0.246724110000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 30 coordinates: [ 0.641837925000000, 0.193233865000000, 0.246724110000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 31 coordinates: [ 0.141837925000000, 0.693233865000000, 0.246724110000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 32 coordinates: [ 0.641837925000000, 0.693233865000000, 0.246724110000000 ] mass: 40.078000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.446049335000000, 0.493436995000000, 0.771188060000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.946049335000000, 0.493436995000000, 0.771188060000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.446049335000000, 0.993436995000000, 0.771188060000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.946049335000000, 0.993436995000000, 0.771188060000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.111045620000000, 0.396131570000000, 0.551689040000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.611045620000000, 0.396131570000000, 0.551689040000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.111045620000000, 0.896131570000000, 0.551689040000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.611045620000000, 0.896131570000000, 0.551689040000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.388954380000000, 0.146131570000000, 0.948310960000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.888954380000000, 0.146131570000000, 0.948310960000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.388954380000000, 0.646131570000000, 0.948310960000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.888954380000000, 0.646131570000000, 0.948310960000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.388954380000000, 0.103868430000000, 0.448310960000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.888954380000000, 0.103868430000000, 0.448310960000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.388954380000000, 0.603868430000000, 0.448310960000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.888954380000000, 0.603868430000000, 0.448310960000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.198055005000000, 0.092784535000000, 0.061080450000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.698055005000000, 0.092784535000000, 0.061080450000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.198055005000000, 0.592784535000000, 0.061080450000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.698055005000000, 0.592784535000000, 0.061080450000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.301944995000000, 0.342784535000000, 0.438919550000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.801944995000000, 0.342784535000000, 0.438919550000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.301944995000000, 0.842784535000000, 0.438919550000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.801944995000000, 0.842784535000000, 0.438919550000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.301944995000000, 0.407215465000000, 0.938919550000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.801944995000000, 0.407215465000000, 0.938919550000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.301944995000000, 0.907215465000000, 0.938919550000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.801944995000000, 0.907215465000000, 0.938919550000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.198055005000000, 0.157215465000000, 0.561080450000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.698055005000000, 0.157215465000000, 0.561080450000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.198055005000000, 0.657215465000000, 0.561080450000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.698055005000000, 0.657215465000000, 0.561080450000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.053950665000000, 0.243436995000000, 0.728811940000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.553950665000000, 0.243436995000000, 0.728811940000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.053950665000000, 0.743436995000000, 0.728811940000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.553950665000000, 0.743436995000000, 0.728811940000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.053950665000000, 0.006563005000000, 0.228811940000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.553950665000000, 0.006563005000000, 0.228811940000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.053950665000000, 0.506563005000000, 0.228811940000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.553950665000000, 0.506563005000000, 0.228811940000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.446049335000000, 0.256563005000000, 0.271188060000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.946049335000000, 0.256563005000000, 0.271188060000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.446049335000000, 0.756563005000000, 0.271188060000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.946049335000000, 0.756563005000000, 0.271188060000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.111045620000000, 0.353868430000000, 0.051689040000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.611045620000000, 0.353868430000000, 0.051689040000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.111045620000000, 0.853868430000000, 0.051689040000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.611045620000000, 0.853868430000000, 0.051689040000000 ] mass: 78.960000 reduced_to: 77born_effective_charge:- # 1 (P) - [ 1.974659510000000, -0.311163730000000, -0.288602870000000 ] - [ -0.213131830000000, 1.670875170000000, -0.333013860000000 ] - [ 0.125961380000000, -0.212505100000000, 1.652403750000000 ]- # 2 (P) - [ 1.974659510000000, -0.311163730000000, -0.288602870000000 ] - [ -0.213131830000000, 1.670875170000000, -0.333013860000000 ] - [ 0.125961380000000, -0.212505100000000, 1.652403750000000 ]- # 3 (P) - [ 1.974659510000000, 0.311163730000000, -0.288602870000000 ] - [ 0.213131830000000, 1.670875170000000, 0.333013860000000 ] - [ 0.125961380000000, 0.212505100000000, 1.652403750000000 ]- # 4 (P) - [ 1.974659510000000, 0.311163730000000, -0.288602870000000 ] - [ 0.213131830000000, 1.670875170000000, 0.333013860000000 ] - [ 0.125961380000000, 0.212505100000000, 1.652403750000000 ]- # 5 (Ca) - [ 2.567613070000000, -0.055415220000000, -0.117541610000000 ] - [ 0.359777820000000, 2.521946330000000, -0.104816980000000 ] - [ 0.076860370000000, -0.532593980000000, 2.527869500000000 ]- # 6 (Ca) - [ 2.567613070000000, 0.055415220000000, -0.117541610000000 ] - [ -0.359777820000000, 2.521946330000000, 0.104816980000000 ] - [ 0.076860370000000, 0.532593980000000, 2.527869500000000 ]- # 7 (Ca) - [ 2.567613070000000, 0.055415220000000, -0.117541610000000 ] - [ -0.359777820000000, 2.521946330000000, 0.104816980000000 ] - [ 0.076860370000000, 0.532593980000000, 2.527869500000000 ]- # 8 (Ca) - [ 2.567613070000000, -0.055415220000000, -0.117541610000000 ] - [ 0.359777820000000, 2.521946330000000, -0.104816980000000 ] - [ 0.076860370000000, -0.532593980000000, 2.527869500000000 ]- # 9 (Se) - [ -1.612790280000000, -0.073889320000000, 0.122523400000000 ] - [ -0.142705590000000, -1.247147220000000, -0.113208000000000 ] - [ -0.116643690000000, 0.179215540000000, -1.503768050000000 ]- # 10 (Se) - [ -1.569695160000000, 0.201906330000000, 0.006218640000000 ] - [ 0.028304860000000, -1.284132290000000, -0.187396830000000 ] - [ -0.160071210000000, -0.565265990000000, -1.455254620000000 ]- # 11 (Se) - [ -1.569695160000000, -0.201906330000000, 0.006218640000000 ] - [ -0.028304860000000, -1.284132290000000, 0.187396830000000 ] - [ -0.160071210000000, 0.565265990000000, -1.455254620000000 ]- # 12 (Se) - [ -1.569695160000000, 0.201906330000000, 0.006218640000000 ] - [ 0.028304860000000, -1.284132290000000, -0.187396830000000 ] - [ -0.160071210000000, -0.565265990000000, -1.455254620000000 ]- # 13 (Se) - [ -1.359787140000000, -0.376207170000000, 0.277402440000000 ] - [ -0.215783200000000, -1.661541990000000, 0.152407770000000 ] - [ 0.073893140000000, 0.115423220000000, -1.221250590000000 ]- # 14 (Se) - [ -1.359787140000000, 0.376207170000000, 0.277402440000000 ] - [ 0.215783200000000, -1.661541990000000, -0.152407770000000 ] - [ 0.073893140000000, -0.115423220000000, -1.221250590000000 ]- # 15 (Se) - [ -1.359787140000000, -0.376207170000000, 0.277402440000000 ] - [ -0.215783200000000, -1.661541990000000, 0.152407770000000 ] - [ 0.073893140000000, 0.115423220000000, -1.221250590000000 ]- # 16 (Se) - [ -1.359787140000000, 0.376207170000000, 0.277402440000000 ] - 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