# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2e4cd1fe-8d8f-4264-ae70-a2171d7e1b0b/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 NdGaO3 / Pnma (62) / materials id 3196](https://mdr.nims.go.jp/datasets/0ccd2cfd-e407-46b6-877b-e678e900051b) ## 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: - [ 5.533975250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.701975010000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.020182490000000, 0.750000000000000, 0.084732750000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.479817510000000, 0.250000000000000, 0.584732750000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.520182490000000, 0.750000000000000, 0.415267250000000 ] mass: 15.999400 - symbol: Ga # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Nd # 17 coordinates: [ 0.449547770000000, 0.750000000000000, 0.987332140000000 ] mass: 144.242000 - symbol: Nd # 18 coordinates: [ 0.550452230000000, 0.250000000000000, 0.012667860000000 ] mass: 144.242000 - symbol: Nd # 19 coordinates: [ 0.949547770000000, 0.750000000000000, 0.512667860000000 ] mass: 144.242000 - symbol: Nd # 20 coordinates: [ 0.050452230000000, 0.250000000000000, 0.487332140000000 ] mass: 144.242000 reciprocal_lattice: # without 2pi - [ 0.180701928509709, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.129836827398379, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.184909450609411 ] # c*unit_cell: lattice: - [ 5.533975250000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.701975010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.408052410000000 ] # c points: - symbol: O # 1 coordinates: [ 0.208231430000000, 0.954592160000000, 0.709068280000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.791768570000000, 0.454592160000000, 0.290931720000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.708231430000000, 0.954592160000000, 0.790931720000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.291768570000000, 0.454592160000000, 0.209068280000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: Ga # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 16 - symbol: Nd # 17 coordinates: [ 0.449547770000000, 0.750000000000000, 0.987332140000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 18 coordinates: [ 0.550452230000000, 0.250000000000000, 0.012667860000000 ] mass: 144.242000 reduced_to: 18 - symbol: Nd # 19 coordinates: [ 0.949547770000000, 0.750000000000000, 0.512667860000000 ] mass: 144.242000 reduced_to: 19 - symbol: Nd # 20 coordinates: [ 0.050452230000000, 0.250000000000000, 0.487332140000000 ] mass: 144.242000 reduced_to: 20supercell: lattice: - [ 11.067950500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.701975010000000, 0.000000000000000 ] # b - 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symbol: O # 9 coordinates: [ 0.354115715000000, 0.954592160000000, 0.395465860000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.854115715000000, 0.954592160000000, 0.395465860000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.354115715000000, 0.954592160000000, 0.895465860000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.854115715000000, 0.954592160000000, 0.895465860000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.145884285000000, 0.454592160000000, 0.104534140000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.645884285000000, 0.454592160000000, 0.104534140000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.145884285000000, 0.454592160000000, 0.604534140000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.645884285000000, 0.454592160000000, 0.604534140000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.104115715000000, 0.545407840000000, 0.354534140000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.604115715000000, 0.545407840000000, 0.354534140000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.104115715000000, 0.545407840000000, 0.854534140000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.604115715000000, 0.545407840000000, 0.854534140000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.395884285000000, 0.045407840000000, 0.145465860000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.895884285000000, 0.045407840000000, 0.145465860000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.395884285000000, 0.045407840000000, 0.645465860000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.895884285000000, 0.045407840000000, 0.645465860000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.354115715000000, 0.545407840000000, 0.395465860000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.854115715000000, 0.545407840000000, 0.395465860000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.354115715000000, 0.545407840000000, 0.895465860000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.854115715000000, 0.545407840000000, 0.895465860000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.145884285000000, 0.045407840000000, 0.104534140000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.645884285000000, 0.045407840000000, 0.104534140000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.145884285000000, 0.045407840000000, 0.604534140000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.645884285000000, 0.045407840000000, 0.604534140000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.489908755000000, 0.250000000000000, 0.457633625000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.989908755000000, 0.250000000000000, 0.457633625000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.489908755000000, 0.250000000000000, 0.957633625000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.989908755000000, 0.250000000000000, 0.957633625000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.010091245000000, 0.750000000000000, 0.042366375000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.510091245000000, 0.750000000000000, 0.042366375000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.010091245000000, 0.750000000000000, 0.542366375000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.510091245000000, 0.750000000000000, 0.542366375000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.239908755000000, 0.250000000000000, 0.292366375000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.739908755000000, 0.250000000000000, 0.292366375000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.239908755000000, 0.250000000000000, 0.792366375000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.739908755000000, 0.250000000000000, 0.792366375000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.260091245000000, 0.750000000000000, 0.207633625000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.760091245000000, 0.750000000000000, 0.207633625000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.260091245000000, 0.750000000000000, 0.707633625000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.760091245000000, 0.750000000000000, 0.707633625000000 ] mass: 15.999400 reduced_to: 45 - symbol: Ga # 49 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 50 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 55 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 56 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 53 - symbol: Ga # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 58 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 57 - symbol: Ga # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 64 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 61 - symbol: Nd # 65 coordinates: [ 0.224773885000000, 0.750000000000000, 0.493666070000000 ] mass: 144.242000 reduced_to: 65 - symbol: Nd # 66 coordinates: [ 0.724773885000000, 0.750000000000000, 0.493666070000000 ] mass: 144.242000 reduced_to: 65 - symbol: Nd # 67 coordinates: [ 0.224773885000000, 0.750000000000000, 0.993666070000000 ] mass: 144.242000 reduced_to: 65 - symbol: Nd # 68 coordinates: [ 0.724773885000000, 0.750000000000000, 0.993666070000000 ] mass: 144.242000 reduced_to: 65 - symbol: Nd # 69 coordinates: [ 0.275226115000000, 0.250000000000000, 0.006333930000000 ] mass: 144.242000 reduced_to: 69 - symbol: Nd # 70 coordinates: [ 0.775226115000000, 0.250000000000000, 0.006333930000000 ] mass: 144.242000 reduced_to: 69 - symbol: Nd # 71 coordinates: [ 0.275226115000000, 0.250000000000000, 0.506333930000000 ] mass: 144.242000 reduced_to: 69 - symbol: Nd # 72 coordinates: [ 0.775226115000000, 0.250000000000000, 0.506333930000000 ] mass: 144.242000 reduced_to: 69 - symbol: Nd # 73 coordinates: [ 0.474773885000000, 0.750000000000000, 0.256333930000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 74 coordinates: [ 0.974773885000000, 0.750000000000000, 0.256333930000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 75 coordinates: [ 0.474773885000000, 0.750000000000000, 0.756333930000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 76 coordinates: [ 0.974773885000000, 0.750000000000000, 0.756333930000000 ] mass: 144.242000 reduced_to: 73 - symbol: Nd # 77 coordinates: [ 0.025226115000000, 0.250000000000000, 0.243666070000000 ] mass: 144.242000 reduced_to: 77 - symbol: Nd # 78 coordinates: [ 0.525226115000000, 0.250000000000000, 0.243666070000000 ] mass: 144.242000 reduced_to: 77 - symbol: Nd # 79 coordinates: [ 0.025226115000000, 0.250000000000000, 0.743666070000000 ] mass: 144.242000 reduced_to: 77 - symbol: Nd # 80 coordinates: [ 0.525226115000000, 0.250000000000000, 0.743666070000000 ] mass: 144.242000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.593403810000000, -0.081139150000000, 0.157777880000000 ] - [ -0.124990730000000, -2.279320460000000, 0.098872930000000 ] - [ 0.130077260000000, 0.135079040000000, -2.494078610000000 ]- # 2 (O) - [ -2.593403810000000, 0.081139150000000, 0.157777880000000 ] - [ 0.124990730000000, -2.279320460000000, -0.098872930000000 ] - [ 0.130077260000000, -0.135079040000000, -2.494078610000000 ]- # 3 (O) - [ -2.593403810000000, -0.081139150000000, -0.157777880000000 ] - [ -0.124990730000000, -2.279320460000000, -0.098872930000000 ] - [ -0.130077260000000, -0.135079040000000, -2.494078610000000 ]- # 4 (O) - [ -2.593403810000000, 0.081139150000000, -0.157777880000000 ] - [ 0.124990730000000, -2.279320460000000, 0.098872930000000 ] - [ -0.130077260000000, 0.135079040000000, -2.494078610000000 ]- # 5 (O) - [ -2.593403810000000, 0.081139150000000, 0.157777880000000 ] - [ 0.124990730000000, -2.279320460000000, -0.098872930000000 ] - [ 0.130077260000000, -0.135079040000000, -2.494078610000000 ]- # 6 (O) - [ -2.593403810000000, -0.081139150000000, 0.157777880000000 ] - [ -0.124990730000000, -2.279320460000000, 0.098872930000000 ] - [ 0.130077260000000, 0.135079040000000, -2.494078610000000 ]- # 7 (O) - [ -2.593403810000000, 0.081139150000000, -0.157777880000000 ] - [ 0.124990730000000, -2.279320460000000, 0.098872930000000 ] - [ -0.130077260000000, 0.135079040000000, -2.494078610000000 ]- # 8 (O) - [ -2.593403810000000, -0.081139150000000, -0.157777880000000 ] - [ -0.124990730000000, -2.279320460000000, -0.098872930000000 ] - [ -0.130077260000000, -0.135079040000000, -2.494078610000000 ]- # 9 (O) - [ -2.205056700000000, 0.000000000000000, 0.260432060000000 ] - [ 0.000000000000000, -2.636630470000000, 0.000000000000000 ] - [ 0.306918190000000, 0.000000000000000, -2.543918940000000 ]- # 10 (O) - [ -2.205056700000000, 0.000000000000000, 0.260432060000000 ] - [ 0.000000000000000, -2.636630470000000, 0.000000000000000 ] - [ 0.306918190000000, 0.000000000000000, -2.543918940000000 ]- # 11 (O) - [ -2.205056700000000, 0.000000000000000, -0.260432060000000 ] - [ 0.000000000000000, -2.636630470000000, 0.000000000000000 ] - [ -0.306918190000000, 0.000000000000000, -2.543918940000000 ]- # 12 (O) - [ -2.205056700000000, 0.000000000000000, -0.260432060000000 ] - [ 0.000000000000000, -2.636630470000000, 0.000000000000000 ] - [ -0.306918190000000, 0.000000000000000, -2.543918940000000 ]- # 13 (Ga) - [ 3.336267830000000, 0.108801770000000, -0.116927900000000 ] - [ 0.016090500000000, 3.350584940000000, 0.098573200000000 ] - [ -0.102078780000000, 0.071700020000000, 3.304109160000000 ]- # 14 (Ga) - [ 3.336267830000000, -0.108801770000000, -0.116927900000000 ] - [ -0.016090500000000, 3.350584940000000, -0.098573200000000 ] - [ -0.102078780000000, -0.071700020000000, 3.304109160000000 ]- # 15 (Ga) - [ 3.336267830000000, 0.108801770000000, 0.116927900000000 ] - [ 0.016090500000000, 3.350584940000000, -0.098573200000000 ] - [ 0.102078780000000, -0.071700020000000, 3.304109160000000 ]- # 16 (Ga) - [ 3.336267830000000, -0.108801770000000, 0.116927900000000 ] - [ -0.016090500000000, 3.350584940000000, 0.098573200000000 ] - [ 0.102078780000000, 0.071700020000000, 3.304109160000000 ]- # 17 (Nd) - [ 4.055596500000000, 0.000000000000000, -0.055284260000000 ] - [ 0.000000000000000, 3.844686450000000, 0.000000000000000 ] - [ -0.258203440000000, 0.000000000000000, 4.227967010000000 ]- # 18 (Nd) - [ 4.055596500000000, 0.000000000000000, -0.055284260000000 ] - [ 0.000000000000000, 3.844686450000000, 0.000000000000000 ] - [ -0.258203440000000, 0.000000000000000, 4.227967010000000 ]- # 19 (Nd) - [ 4.055596500000000, 0.000000000000000, 0.055284260000000 ] - [ 0.000000000000000, 3.844686450000000, 0.000000000000000 ] - [ 0.258203440000000, 0.000000000000000, 4.227967010000000 ]- # 20 (Nd) - [ 4.055596500000000, 0.000000000000000, 0.055284260000000 ] - [ 0.000000000000000, 3.844686450000000, 0.000000000000000 ] - [ 0.258203440000000, 0.000000000000000, 4.227967010000000 ]dielectric_constant: - 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