# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0a1ed362-459d-420f-9282-8d954bd8e562/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 PrScO3 / Pnma (62) / materials id 559756](https://mdr.nims.go.jp/datasets/d525b388-f74c-40c4-ad8b-4e107cb39981) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.787103550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.007988559999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.582685730000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.555022760000000, 0.250000000000000, 0.484662830000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.055022760000000, 0.250000000000000, 0.015337170000000 ] mass: 140.907650 - symbol: Pr # 3 coordinates: [ 0.944977240000000, 0.750000000000000, 0.984662830000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.444977240000000, 0.750000000000000, 0.515337170000000 ] mass: 140.907650 - symbol: Sc # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 - symbol: Sc # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: Sc # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 - symbol: Sc # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 - symbol: O # 9 coordinates: [ 0.798243100000000, 0.056424870000000, 0.200985140000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.038143450000000, 0.750000000000000, 0.393912170000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.298243100000000, 0.443575130000000, 0.299014860000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.961856550000000, 0.250000000000000, 0.606087830000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.201756900000000, 0.556424870000000, 0.799014860000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.701756900000000, 0.943575130000000, 0.700985140000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.298243100000000, 0.056424870000000, 0.299014860000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.461856550000000, 0.250000000000000, 0.893912170000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.201756900000000, 0.943575130000000, 0.799014860000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.701756900000000, 0.556424870000000, 0.700985140000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.798243100000000, 0.443575130000000, 0.200985140000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.538143450000000, 0.750000000000000, 0.106087830000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.172798013956394, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.124875303268415, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.179125254109548 ] # c*unit_cell: lattice: - [ 5.787103550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.007988559999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.582685730000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.555022760000000, 0.250000000000000, 0.484662830000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.055022760000000, 0.250000000000000, 0.015337170000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.944977240000000, 0.750000000000000, 0.984662830000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.444977240000000, 0.750000000000000, 0.515337170000000 ] mass: 140.907650 reduced_to: 4 - symbol: Sc # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 6 - symbol: Sc # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 44.955912 reduced_to: 7 - symbol: Sc # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.798243100000000, 0.056424870000000, 0.200985140000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.038143450000000, 0.750000000000000, 0.393912170000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.298243100000000, 0.443575130000000, 0.299014860000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.961856550000000, 0.250000000000000, 0.606087830000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.201756900000000, 0.556424870000000, 0.799014860000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.701756900000000, 0.943575130000000, 0.700985140000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.298243100000000, 0.056424870000000, 0.299014860000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.461856550000000, 0.250000000000000, 0.893912170000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.201756900000000, 0.943575130000000, 0.799014860000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.701756900000000, 0.556424870000000, 0.700985140000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.798243100000000, 0.443575130000000, 0.200985140000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.538143450000000, 0.750000000000000, 0.106087830000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.574207100000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.007988559999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.165371459999999 ] # c points: - symbol: Pr # 1 coordinates: [ 0.277511380000000, 0.250000000000000, 0.242331415000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.777511380000000, 0.250000000000000, 0.242331415000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 3 coordinates: [ 0.277511380000000, 0.250000000000000, 0.742331415000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 4 coordinates: [ 0.777511380000000, 0.250000000000000, 0.742331415000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 5 coordinates: [ 0.027511380000000, 0.250000000000000, 0.007668585000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.527511380000000, 0.250000000000000, 0.007668585000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 7 coordinates: [ 0.027511380000000, 0.250000000000000, 0.507668585000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 8 coordinates: [ 0.527511380000000, 0.250000000000000, 0.507668585000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 9 coordinates: [ 0.472488620000000, 0.750000000000000, 0.492331415000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 10 coordinates: [ 0.972488620000000, 0.750000000000000, 0.492331415000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 11 coordinates: [ 0.472488620000000, 0.750000000000000, 0.992331415000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 12 coordinates: [ 0.972488620000000, 0.750000000000000, 0.992331415000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 13 coordinates: [ 0.222488620000000, 0.750000000000000, 0.257668585000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 14 coordinates: [ 0.722488620000000, 0.750000000000000, 0.257668585000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 15 coordinates: [ 0.222488620000000, 0.750000000000000, 0.757668585000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 16 coordinates: [ 0.722488620000000, 0.750000000000000, 0.757668585000000 ] mass: 140.907650 reduced_to: 13 - symbol: Sc # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 17 - symbol: Sc # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 17 - 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symbol: Sc # 28 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 44.955912 reduced_to: 25 - symbol: Sc # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: Sc # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.399121550000000, 0.056424870000000, 0.100492570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.899121550000000, 0.056424870000000, 0.100492570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.399121550000000, 0.056424870000000, 0.600492570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.899121550000000, 0.056424870000000, 0.600492570000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.019071725000000, 0.750000000000000, 0.196956085000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.519071725000000, 0.750000000000000, 0.196956085000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.019071725000000, 0.750000000000000, 0.696956085000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.519071725000000, 0.750000000000000, 0.696956085000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.149121550000000, 0.443575130000000, 0.149507430000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.649121550000000, 0.443575130000000, 0.149507430000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.149121550000000, 0.443575130000000, 0.649507430000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.649121550000000, 0.443575130000000, 0.649507430000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.480928275000000, 0.250000000000000, 0.303043915000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.980928275000000, 0.250000000000000, 0.303043915000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.480928275000000, 0.250000000000000, 0.803043915000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.980928275000000, 0.250000000000000, 0.803043915000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.100878450000000, 0.556424870000000, 0.399507430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.600878450000000, 0.556424870000000, 0.399507430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.100878450000000, 0.556424870000000, 0.899507430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.600878450000000, 0.556424870000000, 0.899507430000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.350878450000000, 0.943575130000000, 0.350492570000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.850878450000000, 0.943575130000000, 0.350492570000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.350878450000000, 0.943575130000000, 0.850492570000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.850878450000000, 0.943575130000000, 0.850492570000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.149121550000000, 0.056424870000000, 0.149507430000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.649121550000000, 0.056424870000000, 0.149507430000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.149121550000000, 0.056424870000000, 0.649507430000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.649121550000000, 0.056424870000000, 0.649507430000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.230928275000000, 0.250000000000000, 0.446956085000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.730928275000000, 0.250000000000000, 0.446956085000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.230928275000000, 0.250000000000000, 0.946956085000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.730928275000000, 0.250000000000000, 0.946956085000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.100878450000000, 0.943575130000000, 0.399507430000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.600878450000000, 0.943575130000000, 0.399507430000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.100878450000000, 0.943575130000000, 0.899507430000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.600878450000000, 0.943575130000000, 0.899507430000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.350878450000000, 0.556424870000000, 0.350492570000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.850878450000000, 0.556424870000000, 0.350492570000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.350878450000000, 0.556424870000000, 0.850492570000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.850878450000000, 0.556424870000000, 0.850492570000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.399121550000000, 0.443575130000000, 0.100492570000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.899121550000000, 0.443575130000000, 0.100492570000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.399121550000000, 0.443575130000000, 0.600492570000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.899121550000000, 0.443575130000000, 0.600492570000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.269071725000000, 0.750000000000000, 0.053043915000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.769071725000000, 0.750000000000000, 0.053043915000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.269071725000000, 0.750000000000000, 0.553043915000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.769071725000000, 0.750000000000000, 0.553043915000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Pr) - [ 4.086756310000000, 0.000000000000000, 0.091396890000000 ] - [ 0.000000000000000, 3.682928210000000, 0.000000000000000 ] - [ 0.289277300000000, 0.000000000000000, 4.245132880000000 ]- # 2 (Pr) - [ 4.086756310000000, 0.000000000000000, -0.091396890000000 ] - [ 0.000000000000000, 3.682928210000000, 0.000000000000000 ] - [ -0.289277300000000, 0.000000000000000, 4.245132880000000 ]- # 3 (Pr) - [ 4.086756310000000, 0.000000000000000, -0.091396890000000 ] - [ 0.000000000000000, 3.682928210000000, 0.000000000000000 ] - [ -0.289277300000000, 0.000000000000000, 4.245132880000000 ]- # 4 (Pr) - [ 4.086756310000000, 0.000000000000000, 0.091396890000000 ] - [ 0.000000000000000, 3.682928210000000, 0.000000000000000 ] - [ 0.289277300000000, 0.000000000000000, 4.245132880000000 ]- # 5 (Sc) - [ 4.094850250000000, -0.165784600000000, -0.144094040000000 ] - [ -0.120849650000000, 4.058389540000000, -0.126756250000000 ] - [ -0.141844290000000, -0.147970340000000, 4.067788720000000 ]- # 6 (Sc) - [ 4.094850250000000, 0.165784600000000, 0.144094040000000 ] - [ 0.120849650000000, 4.058389540000000, -0.126756250000000 ] - [ 0.141844290000000, -0.147970340000000, 4.067788720000000 ]- # 7 (Sc) - [ 4.094850250000000, -0.165784600000000, 0.144094040000000 ] - [ -0.120849650000000, 4.058389540000000, 0.126756250000000 ] - [ 0.141844290000000, 0.147970340000000, 4.067788720000000 ]- # 8 (Sc) - [ 4.094850250000000, 0.165784600000000, -0.144094040000000 ] - [ 0.120849650000000, 4.058389540000000, 0.126756250000000 ] - [ -0.141844290000000, 0.147970340000000, 4.067788720000000 ]- # 9 (O) - [ -2.978385340000000, -0.167719840000000, -0.452273440000000 ] - [ -0.213955870000000, -2.251908090000000, -0.005187670000000 ] - [ -0.424379180000000, -0.045662810000000, -2.808368520000000 ]- # 10 (O) - [ -2.224835880000000, 0.000000000000000, -0.372675720000000 ] - [ 0.000000000000000, -3.237501570000000, 0.000000000000000 ] - [ -0.381041180000000, 0.000000000000000, -2.696184560000000 ]- # 11 (O) - [ -2.978385340000000, 0.167719840000000, 0.452273440000000 ] - [ 0.213955870000000, -2.251908090000000, -0.005187670000000 ] - [ 0.424379180000000, -0.045662810000000, -2.808368520000000 ]- # 12 (O) - [ -2.224835880000000, 0.000000000000000, -0.372675720000000 ] - [ 0.000000000000000, -3.237501570000000, 0.000000000000000 ] - [ -0.381041180000000, 0.000000000000000, -2.696184560000000 ]- # 13 (O) - [ -2.978385340000000, 0.167719840000000, -0.452273440000000 ] - [ 0.213955870000000, -2.251908090000000, 0.005187670000000 ] - [ -0.424379180000000, 0.045662810000000, -2.808368520000000 ]- # 14 (O) - [ -2.978385340000000, -0.167719840000000, 0.452273440000000 ] - [ -0.213955870000000, -2.251908090000000, 0.005187670000000 ] - [ 0.424379180000000, 0.045662810000000, -2.808368520000000 ]- # 15 (O) - [ -2.978385340000000, -0.167719840000000, 0.452273440000000 ] - [ -0.213955870000000, -2.251908090000000, 0.005187670000000 ] - [ 0.424379180000000, 0.045662810000000, -2.808368520000000 ]- # 16 (O) - [ -2.224835880000000, 0.000000000000000, 0.372675720000000 ] - [ 0.000000000000000, -3.237501570000000, 0.000000000000000 ] - [ 0.381041180000000, 0.000000000000000, -2.696184560000000 ]- # 17 (O) - [ -2.978385340000000, -0.167719840000000, -0.452273440000000 ] - [ -0.213955870000000, -2.251908090000000, -0.005187670000000 ] - [ -0.424379180000000, -0.045662810000000, -2.808368520000000 ]- # 18 (O) - [ -2.978385340000000, 0.167719840000000, 0.452273440000000 ] - [ 0.213955870000000, -2.251908090000000, -0.005187670000000 ] - [ 0.424379180000000, -0.045662810000000, -2.808368520000000 ]- # 19 (O) - [ -2.978385340000000, 0.167719840000000, -0.452273440000000 ] - [ 0.213955870000000, -2.251908090000000, 0.005187670000000 ] - [ -0.424379180000000, 0.045662810000000, -2.808368520000000 ]- # 20 (O) - [ -2.224835880000000, 0.000000000000000, 0.372675720000000 ] - [ 0.000000000000000, -3.237501570000000, 0.000000000000000 ] - [ 0.381041180000000, 0.000000000000000, -2.696184560000000 ]dielectric_constant: - [ 5.043910390000000, 0.000000000000000, 0.000000000000000 ] - 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