# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/619b380e-8edf-4230-8a78-23fa51952da3/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 CsHg2Br5 / P2_1/m (11) / materials id 619510](https://mdr.nims.go.jp/datasets/ad4d96cd-0e13-4b48-87f2-d6c83637ef30) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.485918110000000, 0.000000000000000, -0.004501380000000 ] # a - [ 0.000000000000000, 6.202545090000000, 0.000000000000000 ] # b - [ -3.404240240000000, 0.000000000000000, 10.604547999999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.469240160000000, 0.750000000000000, 0.745513330000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.530759840000000, 0.250000000000000, 0.254486670000000 ] mass: 132.905452 - symbol: Hg # 3 coordinates: [ 0.042983990000000, 0.250000000000000, 0.851678720000000 ] mass: 200.590000 - symbol: Hg # 4 coordinates: [ 0.126388760000000, 0.250000000000000, 0.434411350000000 ] mass: 200.590000 - symbol: Hg # 5 coordinates: [ 0.957016010000000, 0.750000000000000, 0.148321280000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.873611240000000, 0.750000000000000, 0.565588650000000 ] mass: 200.590000 - symbol: Br # 7 coordinates: [ 0.042423740000000, 0.750000000000000, 0.798996110000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.957576260000000, 0.250000000000000, 0.201003890000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.575620880000000, 0.750000000000000, 0.433895950000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.757014090000000, 0.250000000000000, 0.863352590000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.424379120000000, 0.250000000000000, 0.566104050000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.348016750000000, 0.250000000000000, 0.905034400000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.242985910000000, 0.750000000000000, 0.136647410000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.095213090000000, 0.750000000000000, 0.435034800000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.651983250000000, 0.750000000000000, 0.094965600000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.904786910000000, 0.250000000000000, 0.564965200000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.117862357430638, 0.000000000000000, 0.037835821003087 ] # a* - [ 0.000000000000000, 0.161224140331078, 0.000000000000000 ] # b* - [ 0.000050029785191, 0.000000000000000, 0.094315223374721 ] # c*unit_cell: lattice: - [ 8.485918110000000, 0.000000000000000, -0.004501380000000 ] # a - [ 0.000000000000000, 6.202545090000000, 0.000000000000000 ] # b - [ -3.404240240000000, 0.000000000000000, 10.604547999999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.469240160000000, 0.750000000000000, 0.745513330000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.530759840000000, 0.250000000000000, 0.254486670000000 ] mass: 132.905452 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.042983990000000, 0.250000000000000, 0.851678720000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.126388760000000, 0.250000000000000, 0.434411350000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.957016010000000, 0.750000000000000, 0.148321280000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.873611240000000, 0.750000000000000, 0.565588650000000 ] mass: 200.590000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.042423740000000, 0.750000000000000, 0.798996110000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.957576260000000, 0.250000000000000, 0.201003890000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.575620880000000, 0.750000000000000, 0.433895950000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.757014090000000, 0.250000000000000, 0.863352590000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.424379120000000, 0.250000000000000, 0.566104050000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.348016750000000, 0.250000000000000, 0.905034400000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.242985910000000, 0.750000000000000, 0.136647410000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.095213090000000, 0.750000000000000, 0.435034800000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.651983250000000, 0.750000000000000, 0.094965600000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.904786910000000, 0.250000000000000, 0.564965200000000 ] mass: 79.904000 reduced_to: 16supercell: lattice: - [ 16.971836220000000, 0.000000000000000, -0.009002760000000 ] # a - [ 0.000000000000000, 12.405090180000000, 0.000000000000000 ] # b - [ -6.808480480000000, 0.000000000000000, 21.209095999999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.234620080000000, 0.375000000000000, 0.372756665000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.734620080000000, 0.375000000000000, 0.372756665000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.234620080000000, 0.875000000000000, 0.372756665000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.734620080000000, 0.875000000000000, 0.372756665000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.234620080000000, 0.375000000000000, 0.872756665000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.734620080000000, 0.375000000000000, 0.872756665000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.234620080000000, 0.875000000000000, 0.872756665000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.734620080000000, 0.875000000000000, 0.872756665000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.265379920000000, 0.125000000000000, 0.127243335000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.765379920000000, 0.125000000000000, 0.127243335000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.265379920000000, 0.625000000000000, 0.127243335000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.765379920000000, 0.625000000000000, 0.127243335000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.265379920000000, 0.125000000000000, 0.627243335000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 14 coordinates: [ 0.765379920000000, 0.125000000000000, 0.627243335000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 15 coordinates: [ 0.265379920000000, 0.625000000000000, 0.627243335000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 16 coordinates: [ 0.765379920000000, 0.625000000000000, 0.627243335000000 ] mass: 132.905452 reduced_to: 9 - symbol: Hg # 17 coordinates: [ 0.021491995000000, 0.125000000000000, 0.425839360000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 18 coordinates: [ 0.521491995000000, 0.125000000000000, 0.425839360000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 19 coordinates: [ 0.021491995000000, 0.625000000000000, 0.425839360000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 20 coordinates: [ 0.521491995000000, 0.625000000000000, 0.425839360000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 21 coordinates: [ 0.021491995000000, 0.125000000000000, 0.925839360000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 22 coordinates: [ 0.521491995000000, 0.125000000000000, 0.925839360000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 23 coordinates: [ 0.021491995000000, 0.625000000000000, 0.925839360000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 24 coordinates: [ 0.521491995000000, 0.625000000000000, 0.925839360000000 ] mass: 200.590000 reduced_to: 17 - symbol: Hg # 25 coordinates: [ 0.063194380000000, 0.125000000000000, 0.217205675000000 ] mass: 200.590000 reduced_to: 25 - 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symbol: Br # 98 coordinates: [ 0.621492955000000, 0.375000000000000, 0.068323705000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 99 coordinates: [ 0.121492955000000, 0.875000000000000, 0.068323705000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 100 coordinates: [ 0.621492955000000, 0.875000000000000, 0.068323705000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 101 coordinates: [ 0.121492955000000, 0.375000000000000, 0.568323705000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 102 coordinates: [ 0.621492955000000, 0.375000000000000, 0.568323705000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 103 coordinates: [ 0.121492955000000, 0.875000000000000, 0.568323705000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 104 coordinates: [ 0.621492955000000, 0.875000000000000, 0.568323705000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 105 coordinates: [ 0.047606545000000, 0.375000000000000, 0.217517400000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 106 coordinates: [ 0.547606545000000, 0.375000000000000, 0.217517400000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 107 coordinates: [ 0.047606545000000, 0.875000000000000, 0.217517400000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 108 coordinates: [ 0.547606545000000, 0.875000000000000, 0.217517400000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 109 coordinates: [ 0.047606545000000, 0.375000000000000, 0.717517400000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 110 coordinates: [ 0.547606545000000, 0.375000000000000, 0.717517400000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 111 coordinates: [ 0.047606545000000, 0.875000000000000, 0.717517400000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 112 coordinates: [ 0.547606545000000, 0.875000000000000, 0.717517400000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 113 coordinates: [ 0.325991625000000, 0.375000000000000, 0.047482800000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 114 coordinates: [ 0.825991625000000, 0.375000000000000, 0.047482800000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 115 coordinates: [ 0.325991625000000, 0.875000000000000, 0.047482800000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 116 coordinates: [ 0.825991625000000, 0.875000000000000, 0.047482800000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 117 coordinates: [ 0.325991625000000, 0.375000000000000, 0.547482800000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 118 coordinates: [ 0.825991625000000, 0.375000000000000, 0.547482800000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 119 coordinates: [ 0.325991625000000, 0.875000000000000, 0.547482800000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 120 coordinates: [ 0.825991625000000, 0.875000000000000, 0.547482800000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 121 coordinates: [ 0.452393455000000, 0.125000000000000, 0.282482600000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 122 coordinates: [ 0.952393455000000, 0.125000000000000, 0.282482600000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 123 coordinates: [ 0.452393455000000, 0.625000000000000, 0.282482600000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 124 coordinates: [ 0.952393455000000, 0.625000000000000, 0.282482600000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 125 coordinates: [ 0.452393455000000, 0.125000000000000, 0.782482600000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 126 coordinates: [ 0.952393455000000, 0.125000000000000, 0.782482600000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 127 coordinates: [ 0.452393455000000, 0.625000000000000, 0.782482600000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 128 coordinates: [ 0.952393455000000, 0.625000000000000, 0.782482600000000 ] mass: 79.904000 reduced_to: 121born_effective_charge:- # 1 (Cs) - [ 1.467598680000000, 0.000000000000000, 0.080333330000000 ] - [ 0.000000000000000, 1.437188140000000, 0.000000000000000 ] - [ 0.041733660000000, 0.000000000000000, 1.393447340000000 ]- # 2 (Cs) - [ 1.467598680000000, 0.000000000000000, 0.080333330000000 ] - [ 0.000000000000000, 1.437188140000000, 0.000000000000000 ] - [ 0.041733660000000, 0.000000000000000, 1.393447340000000 ]- # 3 (Hg) - [ 2.351810880000000, 0.000000000000000, -0.044889010000000 ] - [ 0.000000000000000, 2.139324050000000, 0.000000000000000 ] - [ 0.051579920000000, 0.000000000000000, 1.727051740000000 ]- # 4 (Hg) - [ 2.380601680000000, 0.000000000000000, 0.029738850000000 ] - [ 0.000000000000000, 2.248976190000000, 0.000000000000000 ] - [ -0.026429680000000, 0.000000000000000, 2.208688570000000 ]- # 5 (Hg) - [ 2.351810880000000, 0.000000000000000, -0.044889010000000 ] - [ 0.000000000000000, 2.139324050000000, 0.000000000000000 ] - [ 0.051579920000000, 0.000000000000000, 1.727051740000000 ]- # 6 (Hg) - [ 2.380601680000000, 0.000000000000000, 0.029738850000000 ] - [ 0.000000000000000, 2.248976190000000, 0.000000000000000 ] - [ -0.026429680000000, 0.000000000000000, 2.208688570000000 ]- # 7 (Br) - [ -0.620049730000000, 0.000000000000000, 0.066348690000000 ] - [ 0.000000000000000, -1.701850120000000, 0.000000000000000 ] - [ -0.135819120000000, 0.000000000000000, -1.249926490000000 ]- # 8 (Br) - [ -0.620049730000000, 0.000000000000000, 0.066348690000000 ] - [ 0.000000000000000, -1.701850120000000, 0.000000000000000 ] - [ -0.135819120000000, 0.000000000000000, -1.249926490000000 ]- # 9 (Br) - 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