# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4a3fd871-4dc0-44e3-bc2e-4e123f34c281/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 LaTmO3 / Pnma (62) / materials id 13374](https://mdr.nims.go.jp/datasets/97c91eab-29af-431c-b6b3-ead321a614de) ## 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: - [ 5.984291100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.347870950000001, 0.000000000000000 ] # b - 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symbol: Tm # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 168.934210 reciprocal_lattice: # without 2pi - [ 0.167104170450532, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.119791022883505, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.172645169182546 ] # c*unit_cell: lattice: - [ 5.984291100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.347870950000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.792226940000000 ] # c points: - symbol: O # 1 coordinates: [ 0.696596050000000, 0.566554330000000, 0.804968000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.803403950000000, 0.433445670000000, 0.304968000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.196596050000000, 0.933445670000000, 0.695032000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.303403950000000, 0.066554330000000, 0.195032000000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: O # 45 coordinates: [ 0.276881950000000, 0.750000000000000, 0.187853950000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.776881950000000, 0.750000000000000, 0.187853950000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.276881950000000, 0.750000000000000, 0.687853950000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.776881950000000, 0.750000000000000, 0.687853950000000 ] mass: 15.999400 reduced_to: 45 - symbol: La # 49 coordinates: [ 0.025033455000000, 0.250000000000000, 0.242047495000000 ] mass: 138.905470 reduced_to: 49 - symbol: La # 50 coordinates: [ 0.525033455000000, 0.250000000000000, 0.242047495000000 ] mass: 138.905470 reduced_to: 49 - symbol: La # 51 coordinates: [ 0.025033455000000, 0.250000000000000, 0.742047495000000 ] mass: 138.905470 reduced_to: 49 - symbol: La # 52 coordinates: [ 0.525033455000000, 0.250000000000000, 0.742047495000000 ] mass: 138.905470 reduced_to: 49 - symbol: La # 53 coordinates: [ 0.224966545000000, 0.750000000000000, 0.492047495000000 ] mass: 138.905470 reduced_to: 53 - symbol: La # 54 coordinates: [ 0.724966545000000, 0.750000000000000, 0.492047495000000 ] mass: 138.905470 reduced_to: 53 - symbol: La # 55 coordinates: [ 0.224966545000000, 0.750000000000000, 0.992047495000000 ] mass: 138.905470 reduced_to: 53 - symbol: La # 56 coordinates: [ 0.724966545000000, 0.750000000000000, 0.992047495000000 ] mass: 138.905470 reduced_to: 53 - symbol: La # 57 coordinates: [ 0.275033455000000, 0.250000000000000, 0.007952505000000 ] mass: 138.905470 reduced_to: 57 - symbol: La # 58 coordinates: [ 0.775033455000000, 0.250000000000000, 0.007952505000000 ] mass: 138.905470 reduced_to: 57 - symbol: La # 59 coordinates: [ 0.275033455000000, 0.250000000000000, 0.507952505000000 ] mass: 138.905470 reduced_to: 57 - symbol: La # 60 coordinates: [ 0.775033455000000, 0.250000000000000, 0.507952505000000 ] mass: 138.905470 reduced_to: 57 - symbol: La # 61 coordinates: [ 0.474966545000000, 0.750000000000000, 0.257952505000000 ] mass: 138.905470 reduced_to: 61 - symbol: La # 62 coordinates: [ 0.974966545000000, 0.750000000000000, 0.257952505000000 ] mass: 138.905470 reduced_to: 61 - symbol: La # 63 coordinates: [ 0.474966545000000, 0.750000000000000, 0.757952505000000 ] mass: 138.905470 reduced_to: 61 - symbol: La # 64 coordinates: [ 0.974966545000000, 0.750000000000000, 0.757952505000000 ] mass: 138.905470 reduced_to: 61 - symbol: Tm # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 65 - symbol: Tm # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 65 - symbol: Tm # 67 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 65 - symbol: Tm # 68 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 65 - symbol: Tm # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 168.934210 reduced_to: 69 - symbol: Tm # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 168.934210 reduced_to: 69 - symbol: Tm # 71 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 168.934210 reduced_to: 69 - symbol: Tm # 72 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 168.934210 reduced_to: 69 - symbol: Tm # 73 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 168.934210 reduced_to: 73 - symbol: Tm # 74 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 168.934210 reduced_to: 73 - symbol: Tm # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 168.934210 reduced_to: 73 - symbol: Tm # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 168.934210 reduced_to: 73 - symbol: Tm # 77 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 77 - symbol: Tm # 78 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 77 - symbol: Tm # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 77 - symbol: Tm # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.901902340000000, 0.259254400000000, -0.248587530000000 ] - [ 0.327624370000000, -2.344116530000000, -0.105911100000000 ] - [ -0.230402410000000, -0.090414410000000, -2.716529330000000 ]- # 2 (O) - [ -2.901902340000000, 0.259254400000000, 0.248587530000000 ] - [ 0.327624370000000, -2.344116530000000, 0.105911100000000 ] - [ 0.230402410000000, 0.090414410000000, -2.716529330000000 ]- # 3 (O) - [ -2.901902340000000, -0.259254400000000, 0.248587530000000 ] - [ -0.327624370000000, -2.344116530000000, -0.105911100000000 ] - [ 0.230402410000000, -0.090414410000000, -2.716529330000000 ]- # 4 (O) - [ -2.901902340000000, -0.259254400000000, -0.248587530000000 ] - [ -0.327624370000000, -2.344116530000000, 0.105911100000000 ] - [ -0.230402410000000, 0.090414410000000, -2.716529330000000 ]- # 5 (O) - [ -2.901902340000000, 0.259254400000000, -0.248587530000000 ] - [ 0.327624370000000, -2.344116530000000, -0.105911100000000 ] - [ -0.230402410000000, -0.090414410000000, -2.716529330000000 ]- # 6 (O) - [ -2.901902340000000, 0.259254400000000, 0.248587530000000 ] - [ 0.327624370000000, -2.344116530000000, 0.105911100000000 ] - [ 0.230402410000000, 0.090414410000000, -2.716529330000000 ]- # 7 (O) - [ -2.901902340000000, -0.259254400000000, 0.248587530000000 ] - [ -0.327624370000000, -2.344116530000000, -0.105911100000000 ] - [ 0.230402410000000, -0.090414410000000, -2.716529330000000 ]- # 8 (O) - [ -2.901902340000000, -0.259254400000000, -0.248587530000000 ] - [ -0.327624370000000, -2.344116530000000, 0.105911100000000 ] - [ -0.230402410000000, 0.090414410000000, -2.716529330000000 ]- # 9 (O) - [ -2.337638740000000, 0.000000000000000, -0.464348340000000 ] - [ 0.000000000000000, -2.894199710000000, 0.000000000000000 ] - [ -0.508457370000000, 0.000000000000000, -2.889675910000000 ]- # 10 (O) - [ -2.337638740000000, 0.000000000000000, 0.464348340000000 ] - [ 0.000000000000000, -2.894199710000000, 0.000000000000000 ] - [ 0.508457370000000, 0.000000000000000, -2.889675910000000 ]- # 11 (O) - [ -2.337638740000000, 0.000000000000000, 0.464348340000000 ] - [ 0.000000000000000, -2.894199710000000, 0.000000000000000 ] - [ 0.508457370000000, 0.000000000000000, -2.889675910000000 ]- # 12 (O) - [ -2.337638740000000, 0.000000000000000, -0.464348340000000 ] - [ 0.000000000000000, -2.894199710000000, 0.000000000000000 ] - [ -0.508457370000000, 0.000000000000000, -2.889675910000000 ]- # 13 (La) - [ 4.245531940000000, 0.000000000000000, 0.136244940000000 ] - [ 0.000000000000000, 3.722123570000000, 0.000000000000000 ] - [ 0.351798480000000, 0.000000000000000, 4.385760790000000 ]- # 14 (La) - [ 4.245531940000000, 0.000000000000000, -0.136244940000000 ] - [ 0.000000000000000, 3.722123570000000, 0.000000000000000 ] - [ -0.351798480000000, 0.000000000000000, 4.385760790000000 ]- # 15 (La) - [ 4.245531940000000, 0.000000000000000, -0.136244940000000 ] - [ 0.000000000000000, 3.722123570000000, 0.000000000000000 ] - [ -0.351798480000000, 0.000000000000000, 4.385760790000000 ]- # 16 (La) - [ 4.245531940000000, 0.000000000000000, 0.136244940000000 ] - [ 0.000000000000000, 3.722123570000000, 0.000000000000000 ] - [ 0.351798480000000, 0.000000000000000, 4.385760790000000 ]- # 17 (Tm) - [ 3.895911480000000, -0.189761890000000, -0.220671240000000 ] - [ -0.117529230000000, 3.860309190000000, -0.276303130000000 ] - [ -0.085398380000000, -0.081174280000000, 3.936973780000000 ]- # 18 (Tm) - [ 3.895911480000000, -0.189761890000000, 0.220671240000000 ] - [ -0.117529230000000, 3.860309190000000, 0.276303130000000 ] - [ 0.085398380000000, 0.081174280000000, 3.936973780000000 ]- # 19 (Tm) - [ 3.895911480000000, 0.189761890000000, 0.220671240000000 ] - [ 0.117529230000000, 3.860309190000000, -0.276303130000000 ] - [ 0.085398380000000, -0.081174280000000, 3.936973780000000 ]- # 20 (Tm) - [ 3.895911480000000, 0.189761890000000, -0.220671240000000 ] - [ 0.117529230000000, 3.860309190000000, 0.276303130000000 ] - [ -0.085398380000000, 0.081174280000000, 3.936973780000000 ]dielectric_constant: - [ 4.693912510000000, 0.000000000000000, 0.000000000000000 ] - 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