# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7f1366ce-2a43-4cb6-9659-80e5ff72aceb/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 BaCO3 / P2_1 (4) / materials id 762225](https://mdr.nims.go.jp/datasets/737ca59f-f6be-4fda-8072-13fba5a196dc) ## 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: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.545151620000000, 0.000000000000000, -0.061118020000000 ] # a - [ 0.000000000000000, 5.283108820000000, 0.000000000000000 ] # b - [ -2.155389790000000, 0.000000000000000, 6.533086820000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.670011480000000, 0.768799280000000, 0.770941180000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.329988520000000, 0.268799280000000, 0.229058820000000 ] mass: 137.327000 - symbol: C # 3 coordinates: [ 0.261263520000000, 0.268799500000000, 0.758864930000000 ] mass: 12.010700 - symbol: C # 4 coordinates: [ 0.738736480000000, 0.768799500000000, 0.241135070000000 ] mass: 12.010700 - symbol: O # 5 coordinates: [ 0.186117750000000, 0.056349570000000, 0.824284250000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.186119920000000, 0.481249780000000, 0.824286130000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.428511670000000, 0.268800890000000, 0.637481250000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.571488330000000, 0.768800890000000, 0.362518750000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.813882250000000, 0.556349570000000, 0.175715750000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.813880080000000, 0.981249780000000, 0.175713870000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.220995079713688, 0.000000000000000, 0.072910486509518 ] # a* - [ 0.000000000000000, 0.189282491440333, 0.000000000000000 ] # b* - [ 0.002067442554183, 0.000000000000000, 0.153749088638730 ] # c*unit_cell: lattice: - [ 4.545151620000000, 0.000000000000000, -0.061118020000000 ] # a - [ 0.000000000000000, 5.283108820000000, 0.000000000000000 ] # b - [ -2.155389790000000, 0.000000000000000, 6.533086820000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.670011480000000, 0.768799280000000, 0.770941180000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.329988520000000, 0.268799280000000, 0.229058820000000 ] mass: 137.327000 reduced_to: 2 - symbol: C # 3 coordinates: [ 0.261263520000000, 0.268799500000000, 0.758864930000000 ] mass: 12.010700 reduced_to: 3 - symbol: C # 4 coordinates: [ 0.738736480000000, 0.768799500000000, 0.241135070000000 ] mass: 12.010700 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.186117750000000, 0.056349570000000, 0.824284250000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.186119920000000, 0.481249780000000, 0.824286130000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.428511670000000, 0.268800890000000, 0.637481250000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.571488330000000, 0.768800890000000, 0.362518750000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.813882250000000, 0.556349570000000, 0.175715750000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.813880080000000, 0.981249780000000, 0.175713870000000 ] mass: 15.999400 reduced_to: 10supercell: lattice: - [ 13.635454860000001, 0.000000000000000, -0.183354060000000 ] # a - [ 0.000000000000000, 10.566217640000000, 0.000000000000000 ] # b - [ -4.310779580000000, 0.000000000000000, 13.066173640000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.223337160000000, 0.384399640000000, 0.385470590000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.556670493333333, 0.384399640000000, 0.385470590000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.890003826666667, 0.384399640000000, 0.385470590000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.223337160000000, 0.884399640000000, 0.385470590000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.556670493333333, 0.884399640000000, 0.385470590000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.890003826666667, 0.884399640000000, 0.385470590000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.223337160000000, 0.384399640000000, 0.885470590000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.556670493333333, 0.384399640000000, 0.885470590000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.890003826666667, 0.384399640000000, 0.885470590000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.223337160000000, 0.884399640000000, 0.885470590000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 11 coordinates: [ 0.556670493333333, 0.884399640000000, 0.885470590000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 12 coordinates: [ 0.890003826666667, 0.884399640000000, 0.885470590000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 13 coordinates: [ 0.109996173333333, 0.134399640000000, 0.114529410000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.443329506666667, 0.134399640000000, 0.114529410000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.776662840000000, 0.134399640000000, 0.114529410000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.109996173333333, 0.634399640000000, 0.114529410000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 17 coordinates: [ 0.443329506666667, 0.634399640000000, 0.114529410000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 18 coordinates: [ 0.776662840000000, 0.634399640000000, 0.114529410000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 19 coordinates: [ 0.109996173333333, 0.134399640000000, 0.614529410000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 20 coordinates: [ 0.443329506666667, 0.134399640000000, 0.614529410000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 21 coordinates: [ 0.776662840000000, 0.134399640000000, 0.614529410000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 22 coordinates: [ 0.109996173333333, 0.634399640000000, 0.614529410000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 23 coordinates: [ 0.443329506666667, 0.634399640000000, 0.614529410000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 24 coordinates: [ 0.776662840000000, 0.634399640000000, 0.614529410000000 ] mass: 137.327000 reduced_to: 13 - symbol: C # 25 coordinates: [ 0.087087840000000, 0.134399750000000, 0.379432465000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 26 coordinates: [ 0.420421173333333, 0.134399750000000, 0.379432465000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 27 coordinates: [ 0.753754506666667, 0.134399750000000, 0.379432465000000 ] mass: 12.010700 reduced_to: 25 - symbol: C # 28 coordinates: [ 0.087087840000000, 0.634399750000000, 0.379432465000000 ] mass: 12.010700 reduced_to: 25 - 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symbol: O # 83 coordinates: [ 0.476170556666667, 0.634400445000000, 0.818740625000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 84 coordinates: [ 0.809503890000000, 0.634400445000000, 0.818740625000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 85 coordinates: [ 0.190496110000000, 0.384400445000000, 0.181259375000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.523829443333333, 0.384400445000000, 0.181259375000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.857162776666667, 0.384400445000000, 0.181259375000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.190496110000000, 0.884400445000000, 0.181259375000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.523829443333333, 0.884400445000000, 0.181259375000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 90 coordinates: [ 0.857162776666667, 0.884400445000000, 0.181259375000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 91 coordinates: [ 0.190496110000000, 0.384400445000000, 0.681259375000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 92 coordinates: [ 0.523829443333333, 0.384400445000000, 0.681259375000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 93 coordinates: [ 0.857162776666667, 0.384400445000000, 0.681259375000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 94 coordinates: [ 0.190496110000000, 0.884400445000000, 0.681259375000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 95 coordinates: [ 0.523829443333333, 0.884400445000000, 0.681259375000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 96 coordinates: [ 0.857162776666667, 0.884400445000000, 0.681259375000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 97 coordinates: [ 0.271294083333333, 0.278174785000000, 0.087857875000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.604627416666667, 0.278174785000000, 0.087857875000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.937960750000000, 0.278174785000000, 0.087857875000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.271294083333333, 0.778174785000000, 0.087857875000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.604627416666667, 0.778174785000000, 0.087857875000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.937960750000000, 0.778174785000000, 0.087857875000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.271294083333333, 0.278174785000000, 0.587857875000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.604627416666667, 0.278174785000000, 0.587857875000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.937960750000000, 0.278174785000000, 0.587857875000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 106 coordinates: [ 0.271294083333333, 0.778174785000000, 0.587857875000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 107 coordinates: [ 0.604627416666667, 0.778174785000000, 0.587857875000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 108 coordinates: [ 0.937960750000000, 0.778174785000000, 0.587857875000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 109 coordinates: [ 0.271293360000000, 0.490624890000000, 0.087856935000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.604626693333333, 0.490624890000000, 0.087856935000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.937960026666667, 0.490624890000000, 0.087856935000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.271293360000000, 0.990624890000000, 0.087856935000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.604626693333333, 0.990624890000000, 0.087856935000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.937960026666667, 0.990624890000000, 0.087856935000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.271293360000000, 0.490624890000000, 0.587856935000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.604626693333333, 0.490624890000000, 0.587856935000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.937960026666667, 0.490624890000000, 0.587856935000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.271293360000000, 0.990624890000000, 0.587856935000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 119 coordinates: [ 0.604626693333333, 0.990624890000000, 0.587856935000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 120 coordinates: [ 0.937960026666667, 0.990624890000000, 0.587856935000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Ba) - [ 2.698506420000000, 0.000000000000000, -0.142333430000000 ] - [ -0.000016530000000, 2.736826560000000, -0.000123070000000 ] - [ -0.114470570000000, 0.000000000000000, 2.617904480000000 ]- # 2 (Ba) - [ 2.698506420000000, 0.000000000000000, -0.142333430000000 ] - [ 0.000016530000000, 2.736826560000000, 0.000123070000000 ] - [ -0.114470570000000, 0.000000000000000, 2.617904480000000 ]- # 3 (C) - [ 1.835419270000000, 0.000000000000000, -1.459154930000000 ] - [ 0.000240400000000, 3.217396760000000, -0.000187240000000 ] - [ -1.582235690000000, 0.000000000000000, 1.408358290000000 ]- # 4 (C) - [ 1.835419270000000, 0.000000000000000, -1.459154930000000 ] - [ -0.000240400000000, 3.217396760000000, 0.000187240000000 ] - [ -1.582235690000000, 0.000000000000000, 1.408358290000000 ]- # 5 (O) - 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