# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6d6d2f69-b74d-48c1-894d-9ed55949da51/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 / Pna2_1 (33) / materials id 556892](https://mdr.nims.go.jp/datasets/da064b64-a2fb-4576-9eea-61260bca6eb2) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.967727110000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.638022690000000, 0.000000000000000 ] # b - 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symbol: O # 20 coordinates: [ 0.710216640000000, 0.801569850000000, 0.935155510000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.167567983851728, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.177367147133635, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.120605524106640 ] # c*unit_cell: lattice: - [ 5.967727110000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.638022690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.291494170000000 ] # c points: - symbol: In # 1 coordinates: [ 0.498048650000000, 0.500515570000000, 0.515803360000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.501951350000000, 0.499484430000000, 0.015803360000000 ] mass: 114.818000 reduced_to: 2 - symbol: In # 3 coordinates: [ 0.001951350000000, 0.000515570000000, 0.015803360000000 ] mass: 114.818000 reduced_to: 3 - symbol: In # 4 coordinates: [ 0.998048650000000, 0.999484430000000, 0.515803360000000 ] mass: 114.818000 reduced_to: 4 - 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symbol: O # 63 coordinates: [ 0.025569025000000, 0.557813600000000, 0.758400470000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.525569025000000, 0.557813600000000, 0.758400470000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.105108320000000, 0.349215075000000, 0.935155510000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.605108320000000, 0.349215075000000, 0.935155510000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.105108320000000, 0.849215075000000, 0.935155510000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.605108320000000, 0.849215075000000, 0.935155510000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.144891680000000, 0.099215075000000, 0.435155510000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.644891680000000, 0.099215075000000, 0.435155510000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.144891680000000, 0.599215075000000, 0.435155510000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.644891680000000, 0.599215075000000, 0.435155510000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.474430975000000, 0.442186400000000, 0.258400470000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.974430975000000, 0.442186400000000, 0.258400470000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.474430975000000, 0.942186400000000, 0.258400470000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.974430975000000, 0.942186400000000, 0.258400470000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.355108320000000, 0.400784925000000, 0.935155510000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.855108320000000, 0.400784925000000, 0.935155510000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.355108320000000, 0.900784925000000, 0.935155510000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.855108320000000, 0.900784925000000, 0.935155510000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (In) - [ 3.459207830000000, -0.345634590000000, 0.207796840000000 ] - [ -0.096131680000000, 3.434108290000000, -0.167028620000000 ] - [ 0.163359030000000, -0.083172860000000, 3.354436650000000 ]- # 2 (In) - [ 3.459207830000001, -0.345634590000000, -0.207796840000000 ] - [ -0.096131680000000, 3.434108290000000, 0.167028620000000 ] - [ -0.163359030000000, 0.083172860000000, 3.354436650000000 ]- # 3 (In) - [ 3.459207830000001, 0.345634590000000, -0.207796840000000 ] - [ 0.096131680000000, 3.434108290000000, -0.167028620000000 ] - [ -0.163359030000000, -0.083172860000000, 3.354436650000000 ]- # 4 (In) - [ 3.459207830000001, 0.345634590000000, 0.207796840000000 ] - [ 0.096131680000000, 3.434108290000000, 0.167028620000000 ] - [ 0.163359030000000, 0.083172860000000, 3.354436650000000 ]- # 5 (Bi) - [ 4.678840880000000, -0.145299370000000, -0.360472660000000 ] - [ 0.606902950000000, 4.819651190000000, 0.567026990000000 ] - [ -0.468121270000000, 0.085681720000000, 4.415469270000000 ]- # 6 (Bi) - [ 4.678840880000000, 0.145299370000000, -0.360472660000000 ] - [ -0.606902950000000, 4.819651190000000, -0.567026990000000 ] - [ -0.468121270000000, -0.085681720000000, 4.415469270000000 ]- # 7 (Bi) - [ 4.678840880000000, 0.145299370000000, 0.360472660000000 ] - [ -0.606902950000000, 4.819651190000000, 0.567026990000000 ] - [ 0.468121270000000, 0.085681720000000, 4.415469270000000 ]- # 8 (Bi) - [ 4.678840880000000, -0.145299370000000, 0.360472660000000 ] - [ 0.606902950000000, 4.819651190000000, -0.567026990000000 ] - [ 0.468121270000000, -0.085681720000000, 4.415469270000000 ]- # 9 (O) - [ -3.157089320000000, -0.659894080000000, 0.301083660000000 ] - [ -0.749011330000000, -2.869739900000000, -0.101578030000000 ] - [ 0.215330940000000, -0.071659630000000, -2.033165350000000 ]- # 10 (O) - [ -2.635338030000000, -1.047417810000000, -0.004185000000000 ] - [ -0.922022280000000, -3.040335390000000, -0.197943690000000 ] - [ 0.184220260000000, -0.398337250000000, -2.366845240000000 ]- # 11 (O) - [ -2.635338030000000, -1.047417810000000, 0.004185000000000 ] - [ -0.922022280000000, -3.040335390000000, 0.197943690000000 ] - [ -0.184220260000000, 0.398337250000000, -2.366845240000000 ]- # 12 (O) - [ -2.345621360000000, 0.184384480000000, -0.031122290000000 ] - [ 0.011306260000000, -2.343684200000000, -0.355154780000000 ] - [ 0.052357300000000, -0.411389090000000, -3.369895330000000 ]- # 13 (O) - [ -2.345621360000000, -0.184384480000000, 0.031122290000000 ] - [ -0.011306260000000, -2.343684200000000, -0.355154780000000 ] - [ -0.052357300000000, -0.411389090000000, -3.369895330000000 ]- # 14 (O) - [ -2.345621360000000, -0.184384480000000, -0.031122290000000 ] - [ -0.011306260000000, -2.343684200000000, 0.355154780000000 ] - [ 0.052357300000000, 0.411389090000000, -3.369895330000000 ]- # 15 (O) - [ -2.345621360000000, 0.184384480000000, 0.031122290000000 ] - [ 0.011306260000000, -2.343684200000000, 0.355154780000000 ] - [ -0.052357300000000, 0.411389090000000, -3.369895330000000 ]- # 16 (O) - [ -2.635338030000000, 1.047417810000000, 0.004185000000000 ] - 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