# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6d639f77-462f-483b-93c2-e46a1b27b97a/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 InBiO3 / Pnma (62) / materials id 561102](https://mdr.nims.go.jp/datasets/4ae14bdb-87b8-4c27-bb52-4ec15de516de) ## 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: - [ 6.028900790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.076286730000000, 0.000000000000000 ] # b - 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symbol: O # 20 coordinates: [ 0.816474230000000, 0.443186430000000, 0.171855790000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.165867715331902, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.123819279011655, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.178484288717014 ] # c*unit_cell: lattice: - [ 6.028900790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.076286730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.602734040000000 ] # c points: - symbol: In # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 2 - symbol: In # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 3 - symbol: In # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 4 - 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symbol: O # 73 coordinates: [ 0.158237115000000, 0.056813570000000, 0.164072105000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.658237115000000, 0.056813570000000, 0.164072105000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.158237115000000, 0.056813570000000, 0.664072105000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.658237115000000, 0.056813570000000, 0.664072105000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.408237115000000, 0.443186430000000, 0.085927895000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.908237115000000, 0.443186430000000, 0.085927895000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.408237115000000, 0.443186430000000, 0.585927895000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.908237115000000, 0.443186430000000, 0.585927895000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (In) - [ 3.591551280000000, -0.165387000000000, 0.407301290000000 ] - [ -0.046210550000000, 3.382453390000000, 0.289118350000000 ] - [ 0.000485260000000, -0.178054320000000, 3.536715810000000 ]- # 2 (In) - [ 3.591551280000000, 0.165387000000000, 0.407301290000000 ] - [ 0.046210550000000, 3.382453390000000, -0.289118350000000 ] - [ 0.000485260000000, 0.178054320000000, 3.536715810000000 ]- # 3 (In) - [ 3.591551280000000, 0.165387000000000, -0.407301290000000 ] - [ 0.046210550000000, 3.382453390000000, 0.289118350000000 ] - [ -0.000485260000000, -0.178054320000000, 3.536715810000000 ]- # 4 (In) - [ 3.591551280000000, -0.165387000000000, -0.407301290000000 ] - [ -0.046210550000000, 3.382453390000000, -0.289118350000000 ] - [ -0.000485260000000, 0.178054320000000, 3.536715810000000 ]- # 5 (Bi) - [ 4.563678540000000, 0.000000000000000, 0.011496420000000 ] - [ 0.000000000000000, 4.766581910000000, 0.000000000000000 ] - [ 0.640537500000000, 0.000000000000000, 4.672961540000000 ]- # 6 (Bi) - [ 4.563678540000000, 0.000000000000000, 0.011496420000000 ] - [ 0.000000000000000, 4.766581910000000, 0.000000000000000 ] - [ 0.640537500000000, 0.000000000000000, 4.672961540000000 ]- # 7 (Bi) - [ 4.563678540000000, 0.000000000000000, -0.011496420000000 ] - [ 0.000000000000000, 4.766581910000000, 0.000000000000000 ] - [ -0.640537500000000, 0.000000000000000, 4.672961540000000 ]- # 8 (Bi) - [ 4.563678540000000, 0.000000000000000, -0.011496420000000 ] - [ 0.000000000000000, 4.766581910000000, 0.000000000000000 ] - [ -0.640537500000000, 0.000000000000000, 4.672961540000000 ]- # 9 (O) - [ -2.384895370000000, 0.000000000000000, 0.964163470000000 ] - [ 0.000000000000000, -2.276980510000000, 0.000000000000000 ] - [ 0.862534520000000, 0.000000000000000, -3.303478370000000 ]- # 10 (O) - [ -2.384895370000000, 0.000000000000000, -0.964163470000000 ] - [ 0.000000000000000, -2.276980510000000, 0.000000000000000 ] - [ -0.862534520000000, 0.000000000000000, -3.303478370000000 ]- # 11 (O) - [ -2.885167220000000, 0.296647660000000, -0.274271170000000 ] - [ 0.463056260000000, -2.936027400000000, -0.060502820000000 ] - [ -0.385993270000000, -0.047684310000000, -2.453099490000000 ]- # 12 (O) - [ -2.885167220000000, 0.296647660000000, -0.274271170000000 ] - [ 0.463056260000000, -2.936027400000000, -0.060502820000000 ] - [ -0.385993270000000, -0.047684310000000, -2.453099490000000 ]- # 13 (O) - [ -2.885167220000000, -0.296647660000000, 0.274271170000000 ] - [ -0.463056260000000, -2.936027400000000, -0.060502820000000 ] - [ 0.385993270000000, -0.047684310000000, -2.453099490000000 ]- # 14 (O) - [ -2.384895370000000, 0.000000000000000, 0.964163470000000 ] - [ 0.000000000000000, -2.276980510000000, 0.000000000000000 ] - [ 0.862534520000000, 0.000000000000000, -3.303478370000000 ]- # 15 (O) - [ -2.885167220000000, -0.296647660000000, -0.274271170000000 ] - [ -0.463056260000000, -2.936027400000000, 0.060502820000000 ] - [ -0.385993270000000, 0.047684310000000, -2.453099490000000 ]- # 16 (O) - [ -2.885167220000000, -0.296647660000000, 0.274271170000000 ] - [ -0.463056260000000, -2.936027400000000, -0.060502820000000 ] - [ 0.385993270000000, -0.047684310000000, -2.453099490000000 ]- # 17 (O) - [ -2.885167220000000, 0.296647660000000, 0.274271170000000 ] - [ 0.463056260000000, -2.936027400000000, 0.060502820000000 ] - [ 0.385993270000000, 0.047684310000000, -2.453099490000000 ]- # 18 (O) - [ -2.384895370000000, 0.000000000000000, -0.964163470000000 ] - [ 0.000000000000000, -2.276980510000000, 0.000000000000000 ] - [ -0.862534520000000, 0.000000000000000, -3.303478370000000 ]- # 19 (O) - [ -2.885167220000000, -0.296647660000000, -0.274271170000000 ] - [ -0.463056260000000, -2.936027400000000, 0.060502820000000 ] - [ -0.385993270000000, 0.047684310000000, -2.453099490000000 ]- # 20 (O) - [ -2.885167220000000, 0.296647660000000, 0.274271170000000 ] - [ 0.463056260000000, -2.936027400000000, 0.060502820000000 ] - [ 0.385993270000000, 0.047684310000000, -2.453099490000000 ]dielectric_constant: - [ 6.392635220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.513268440000000, 0.000000000000000 ] - 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