# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5882a387-764c-4937-a52f-dea289e6e67b/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 CaPS3 / P2_1/c (14) / materials id 9789](https://mdr.nims.go.jp/datasets/69d9e4db-ecd7-4e3a-98a4-deefabd2fefe) ## 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: - [ 6.482715270000000, 0.000000000000000, -0.006065560000000 ] # a - [ 0.000000000000000, 7.217135770000000, 0.000000000000000 ] # b - [ -6.135474040000000, 0.000000000000000, 9.042403280000000 ] # c points: - symbol: P # 1 coordinates: [ 0.636520680000000, 0.389968110000000, 0.067167150000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.363479320000000, 0.889968110000000, 0.432832850000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.363479320000000, 0.610031890000000, 0.932832850000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.636520680000000, 0.110031890000000, 0.567167150000000 ] mass: 30.973762 - symbol: S # 5 coordinates: [ 0.413451080000000, 0.309597630000000, 0.564729430000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.586548920000000, 0.809597630000000, 0.935270570000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.586548920000000, 0.690402370000000, 0.435270570000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.413451080000000, 0.190402370000000, 0.064729430000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.886834100000000, 0.993084450000000, 0.765305440000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.113165900000000, 0.493084450000000, 0.734694560000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.113165900000000, 0.006915550000000, 0.234694560000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.886834100000000, 0.506915550000000, 0.265305440000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.779329820000000, 0.196290350000000, 0.452556550000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.220670180000000, 0.696290350000000, 0.047443450000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.220670180000000, 0.803709650000000, 0.547443450000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.779329820000000, 0.303709650000000, 0.952556550000000 ] mass: 32.065000 - symbol: Ca # 17 coordinates: [ 0.286728130000000, 0.381471880000000, 0.247607400000000 ] mass: 40.078000 - symbol: Ca # 18 coordinates: [ 0.713271870000000, 0.881471880000000, 0.252392600000000 ] mass: 40.078000 - symbol: Ca # 19 coordinates: [ 0.713271870000000, 0.618528120000000, 0.752392600000000 ] mass: 40.078000 - symbol: Ca # 20 coordinates: [ 0.286728130000000, 0.118528120000000, 0.747607400000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ 0.154354344126131, 0.000000000000000, 0.104732894787137 ] # a* - [ 0.000000000000000, 0.138559122603287, 0.000000000000000 ] # b* - [ 0.000103539458103, 0.000000000000000, 0.110660322557225 ] # c*unit_cell: lattice: - [ 6.482715270000000, 0.000000000000000, -0.006065560000000 ] # a - [ 0.000000000000000, 7.217135770000000, 0.000000000000000 ] # b - [ -6.135474040000000, 0.000000000000000, 9.042403280000000 ] # c points: - symbol: P # 1 coordinates: [ 0.636520680000000, 0.389968110000000, 0.067167150000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.363479320000000, 0.889968110000000, 0.432832850000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.363479320000000, 0.610031890000000, 0.932832850000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.636520680000000, 0.110031890000000, 0.567167150000000 ] mass: 30.973762 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.413451080000000, 0.309597630000000, 0.564729430000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.586548920000000, 0.809597630000000, 0.935270570000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.586548920000000, 0.690402370000000, 0.435270570000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.413451080000000, 0.190402370000000, 0.064729430000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.886834100000000, 0.993084450000000, 0.765305440000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.113165900000000, 0.493084450000000, 0.734694560000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.113165900000000, 0.006915550000000, 0.234694560000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.886834100000000, 0.506915550000000, 0.265305440000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.779329820000000, 0.196290350000000, 0.452556550000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.220670180000000, 0.696290350000000, 0.047443450000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.220670180000000, 0.803709650000000, 0.547443450000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.779329820000000, 0.303709650000000, 0.952556550000000 ] mass: 32.065000 reduced_to: 16 - symbol: Ca # 17 coordinates: [ 0.286728130000000, 0.381471880000000, 0.247607400000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.713271870000000, 0.881471880000000, 0.252392600000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 19 coordinates: [ 0.713271870000000, 0.618528120000000, 0.752392600000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.286728130000000, 0.118528120000000, 0.747607400000000 ] mass: 40.078000 reduced_to: 20supercell: lattice: - [ 12.965430540000000, 0.000000000000000, -0.012131120000000 ] # a - [ 0.000000000000000, 14.434271539999999, 0.000000000000000 ] # b - [ -6.135474040000000, 0.000000000000000, 9.042403280000000 ] # c points: - symbol: P # 1 coordinates: [ 0.318260340000000, 0.194984055000000, 0.067167150000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.818260340000000, 0.194984055000000, 0.067167150000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.318260340000000, 0.694984055000000, 0.067167150000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.818260340000000, 0.694984055000000, 0.067167150000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.181739660000000, 0.444984055000000, 0.432832850000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.681739660000000, 0.444984055000000, 0.432832850000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.181739660000000, 0.944984055000000, 0.432832850000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.681739660000000, 0.944984055000000, 0.432832850000000 ] mass: 30.973762 reduced_to: 5 - 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symbol: S # 54 coordinates: [ 0.610335090000000, 0.348145175000000, 0.047443450000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.110335090000000, 0.848145175000000, 0.047443450000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.610335090000000, 0.848145175000000, 0.047443450000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.110335090000000, 0.401854825000000, 0.547443450000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.610335090000000, 0.401854825000000, 0.547443450000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.110335090000000, 0.901854825000000, 0.547443450000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.610335090000000, 0.901854825000000, 0.547443450000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.389664910000000, 0.151854825000000, 0.952556550000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.889664910000000, 0.151854825000000, 0.952556550000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.389664910000000, 0.651854825000000, 0.952556550000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.889664910000000, 0.651854825000000, 0.952556550000000 ] mass: 32.065000 reduced_to: 61 - symbol: Ca # 65 coordinates: [ 0.143364065000000, 0.190735940000000, 0.247607400000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 66 coordinates: [ 0.643364065000000, 0.190735940000000, 0.247607400000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 67 coordinates: [ 0.143364065000000, 0.690735940000000, 0.247607400000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 68 coordinates: [ 0.643364065000000, 0.690735940000000, 0.247607400000000 ] mass: 40.078000 reduced_to: 65 - symbol: Ca # 69 coordinates: [ 0.356635935000000, 0.440735940000000, 0.252392600000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 70 coordinates: [ 0.856635935000000, 0.440735940000000, 0.252392600000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 71 coordinates: [ 0.356635935000000, 0.940735940000000, 0.252392600000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 72 coordinates: [ 0.856635935000000, 0.940735940000000, 0.252392600000000 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 73 coordinates: [ 0.356635935000000, 0.309264060000000, 0.752392600000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 74 coordinates: [ 0.856635935000000, 0.309264060000000, 0.752392600000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 75 coordinates: [ 0.356635935000000, 0.809264060000000, 0.752392600000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 76 coordinates: [ 0.856635935000000, 0.809264060000000, 0.752392600000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 77 coordinates: [ 0.143364065000000, 0.059264060000000, 0.747607400000000 ] mass: 40.078000 reduced_to: 77 - symbol: Ca # 78 coordinates: [ 0.643364065000000, 0.059264060000000, 0.747607400000000 ] mass: 40.078000 reduced_to: 77 - symbol: Ca # 79 coordinates: [ 0.143364065000000, 0.559264060000000, 0.747607400000000 ] mass: 40.078000 reduced_to: 77 - symbol: Ca # 80 coordinates: [ 0.643364065000000, 0.559264060000000, 0.747607400000000 ] mass: 40.078000 reduced_to: 77born_effective_charge:- # 1 (P) - [ 2.299779470000000, 0.351724270000000, -0.184194430000000 ] - [ 0.396199640000000, 1.972608480000000, 0.481440160000000 ] - [ -0.151755040000000, 0.293553280000000, 2.040305440000000 ]- # 2 (P) - [ 2.299779470000000, -0.351724270000000, -0.184194430000000 ] - [ -0.396199640000000, 1.972608480000000, -0.481440160000000 ] - [ -0.151755040000000, -0.293553280000000, 2.040305440000000 ]- # 3 (P) - [ 2.299779470000000, 0.351724270000000, -0.184194430000000 ] - [ 0.396199640000000, 1.972608480000000, 0.481440160000000 ] - [ -0.151755040000000, 0.293553280000000, 2.040305440000000 ]- # 4 (P) - [ 2.299779470000000, -0.351724270000000, -0.184194430000000 ] - [ -0.396199640000000, 1.972608480000000, -0.481440160000000 ] - [ -0.151755040000000, -0.293553280000000, 2.040305440000000 ]- # 5 (S) - [ -1.515759310000000, 0.466496240000000, 0.286546820000000 ] - [ 0.422921900000000, -1.932875970000000, -0.179305800000000 ] - [ 0.213458950000000, -0.174747410000000, -1.254474090000000 ]- # 6 (S) - [ -1.515759310000000, -0.466496240000000, 0.286546820000000 ] - [ -0.422921900000000, -1.932875970000000, 0.179305800000000 ] - [ 0.213458950000000, 0.174747410000000, -1.254474090000000 ]- # 7 (S) - [ -1.515759310000000, 0.466496240000000, 0.286546820000000 ] - [ 0.422921900000000, -1.932875970000000, -0.179305800000000 ] - [ 0.213458950000000, -0.174747410000000, -1.254474090000000 ]- # 8 (S) - [ -1.515759310000000, -0.466496240000000, 0.286546820000000 ] - [ -0.422921900000000, -1.932875970000000, 0.179305800000000 ] - [ 0.213458950000000, 0.174747410000000, -1.254474090000000 ]- # 9 (S) - [ -1.514830640000000, -0.075354460000000, -0.221395850000000 ] - [ -0.172514170000000, -1.348929480000000, 0.254314740000000 ] - [ -0.301846560000000, 0.427629780000000, -1.740166430000000 ]- # 10 (S) - [ -1.514830640000000, 0.075354460000000, -0.221395850000000 ] - [ 0.172514170000000, -1.348929480000000, -0.254314740000000 ] - [ -0.301846560000000, -0.427629780000000, -1.740166430000000 ]- # 11 (S) - [ -1.514830640000000, -0.075354460000000, -0.221395850000000 ] - [ -0.172514170000000, -1.348929480000000, 0.254314740000000 ] - [ -0.301846560000000, 0.427629780000000, -1.740166430000000 ]- # 12 (S) - [ -1.514830640000000, 0.075354460000000, -0.221395850000000 ] - [ 0.172514170000000, -1.348929480000000, -0.254314740000000 ] - [ -0.301846560000000, -0.427629780000000, -1.740166430000000 ]- # 13 (S) - [ -1.841571730000000, 0.016257750000000, 0.216874770000000 ] - [ -0.095583640000000, -1.172812240000000, 0.046396450000000 ] - [ 0.135610150000000, -0.178382730000000, -1.558168640000000 ]- # 14 (S) - [ -1.841571730000000, -0.016257750000000, 0.216874770000000 ] - [ 0.095583640000000, -1.172812240000000, -0.046396450000000 ] - [ 0.135610150000000, 0.178382730000000, -1.558168640000000 ]- # 15 (S) - [ -1.841571730000000, 0.016257750000000, 0.216874770000000 ] - [ -0.095583640000000, -1.172812240000000, 0.046396450000000 ] - [ 0.135610150000000, -0.178382730000000, -1.558168640000000 ]- # 16 (S) - [ -1.841571730000000, -0.016257750000000, 0.216874770000000 ] - [ 0.095583640000000, -1.172812240000000, -0.046396450000000 ] - [ 0.135610150000000, 0.178382730000000, -1.558168640000000 ]- # 17 (Ca) - [ 2.572382210000000, -0.021848790000000, -0.097831300000000 ] - [ 0.216210230000000, 2.482009220000000, -0.168183370000000 ] - [ 0.104532490000000, -0.507963130000000, 2.512503730000000 ]- # 18 (Ca) - [ 2.572382210000000, 0.021848790000000, -0.097831300000000 ] - [ -0.216210230000000, 2.482009220000000, 0.168183370000000 ] - [ 0.104532490000000, 0.507963130000000, 2.512503730000000 ]- # 19 (Ca) - [ 2.572382210000000, -0.021848790000000, -0.097831300000000 ] - [ 0.216210230000000, 2.482009220000000, -0.168183370000000 ] - [ 0.104532490000000, -0.507963130000000, 2.512503730000000 ]- # 20 (Ca) - [ 2.572382210000000, 0.021848790000000, -0.097831300000000 ] - [ -0.216210230000000, 2.482009220000000, 0.168183370000000 ] - [ 0.104532490000000, 0.507963130000000, 2.512503730000000 ]dielectric_constant: - [ 5.783143880000000, 0.000000000000000, -0.017376960000000 ] - 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