# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d1b70f33-500a-4255-b6b5-2e64a9577a25/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 NbTlBr4O / C2 (5) / materials id 551826](https://mdr.nims.go.jp/datasets/82839799-f614-449a-8d0d-e683959f8ddd) ## 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: "C2" number: 5 Hall_symbol: "C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.074971194790238, 0.252127288700591, 0.022735587334612 ] # b* - [ 0.000060957369490, 0.000000000000000, 0.137936645943210 ] # c*unit_cell: lattice: - [ 13.340244040000000, 0.000000000000000, -0.005895360000000 ] # a - [ 0.000000000000000, 3.966250560000000, 0.000000000000000 ] # b - [ -2.198823100000000, 0.000000000000000, 7.250676770000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.998219710000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.498219710000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: Tl # 3 coordinates: [ 0.000000000000000, 0.000156890000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 3 - symbol: Tl # 4 coordinates: [ 0.500000000000000, 0.500156890000000, 0.000000000000000 ] mass: 204.383300 reduced_to: 3 - symbol: Br # 5 coordinates: [ 0.858161490000000, 0.511938650000000, 0.190801480000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.639729490000000, 0.012005950000000, 0.332781620000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.641838510000000, 0.011938650000000, 0.809198520000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.860270510000000, 0.512005950000000, 0.667218380000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.358161490000000, 0.011938650000000, 0.190801480000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 10 coordinates: [ 0.139729490000000, 0.512005950000000, 0.332781620000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 11 coordinates: [ 0.141838510000000, 0.511938650000000, 0.809198520000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 12 coordinates: [ 0.360270510000000, 0.012005950000000, 0.667218380000000 ] mass: 79.904000 reduced_to: 8 - symbol: Nb # 13 coordinates: [ 0.000000000000000, 0.454434160000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 13 - symbol: Nb # 14 coordinates: [ 0.500000000000000, 0.954434160000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 13supercell: lattice: - [ 13.340244040000000, 0.000000000000000, -0.005895360000000 ] # a - 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symbol: Br # 81 coordinates: [ 0.141838510000000, 0.127984662500000, 0.404599260000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 82 coordinates: [ 0.141838510000000, 0.377984662500000, 0.404599260000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 83 coordinates: [ 0.141838510000000, 0.627984662500000, 0.404599260000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 84 coordinates: [ 0.141838510000000, 0.877984662500000, 0.404599260000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 85 coordinates: [ 0.141838510000000, 0.127984662500000, 0.904599260000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 86 coordinates: [ 0.141838510000000, 0.377984662500000, 0.904599260000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 87 coordinates: [ 0.141838510000000, 0.627984662500000, 0.904599260000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 88 coordinates: [ 0.141838510000000, 0.877984662500000, 0.904599260000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 89 coordinates: [ 0.360270510000000, 0.003001487500000, 0.333609190000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 90 coordinates: [ 0.360270510000000, 0.253001487500000, 0.333609190000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 91 coordinates: [ 0.360270510000000, 0.503001487500000, 0.333609190000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 92 coordinates: [ 0.360270510000000, 0.753001487500000, 0.333609190000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 93 coordinates: [ 0.360270510000000, 0.003001487500000, 0.833609190000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 94 coordinates: [ 0.360270510000000, 0.253001487500000, 0.833609190000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 95 coordinates: [ 0.360270510000000, 0.503001487500000, 0.833609190000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 96 coordinates: [ 0.360270510000000, 0.753001487500000, 0.833609190000000 ] mass: 79.904000 reduced_to: 57 - symbol: Nb # 97 coordinates: [ 0.000000000000000, 0.113608540000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 98 coordinates: [ 0.000000000000000, 0.363608540000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 99 coordinates: [ 0.000000000000000, 0.613608540000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 100 coordinates: [ 0.000000000000000, 0.863608540000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 101 coordinates: [ 0.000000000000000, 0.113608540000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 102 coordinates: [ 0.000000000000000, 0.363608540000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 103 coordinates: [ 0.000000000000000, 0.613608540000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 104 coordinates: [ 0.000000000000000, 0.863608540000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 105 coordinates: [ 0.500000000000000, 0.238608540000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 106 coordinates: [ 0.500000000000000, 0.488608540000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 107 coordinates: [ 0.500000000000000, 0.738608540000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 108 coordinates: [ 0.500000000000000, 0.988608540000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 109 coordinates: [ 0.500000000000000, 0.238608540000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 110 coordinates: [ 0.500000000000000, 0.488608540000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 111 coordinates: [ 0.500000000000000, 0.738608540000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 112 coordinates: [ 0.500000000000000, 0.988608540000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 97born_effective_charge:- # 1 (O) - [ -0.700472060000000, -0.000000000000000, 0.116681040000000 ] - [ 0.000000000000000, -6.627181820000000, 0.000000000000000 ] - [ 0.089134210000000, 0.000000000000000, -0.939490440000000 ]- # 2 (Tl) - [ 1.149974280000000, -0.000000000000000, -0.473918840000000 ] - [ -0.000000000000000, 1.967545350000000, -0.000000000000000 ] - [ -0.435868460000000, 0.000000000000000, 2.765772060000000 ]- # 3 (Br) - [ -0.968577060000000, 0.049232960000000, -0.182920480000000 ] - [ 0.035402330000000, -0.620716050000000, 0.029023810000000 ] - [ -0.305426370000000, 0.156207240000000, -2.475330810000000 ]- # 4 (Br) - [ -1.662155380000000, -0.129634000000000, 0.794787240000000 ] - [ -0.025615140000000, -0.614592340000000, 0.004154120000000 ] - [ 0.896098960000000, 0.110060830000000, -1.821306720000000 ]- # 5 (Br) - [ -0.968577060000000, -0.049232960000000, -0.182920480000000 ] - [ -0.035402330000000, -0.620716050000000, -0.029023810000000 ] - [ -0.305426370000000, -0.156207240000000, -2.475330810000000 ]- # 6 (Br) - [ -1.662155380000000, 0.129634000000000, 0.794787240000000 ] - [ 0.025615140000000, -0.614592340000000, -0.004154120000000 ] - [ 0.896098960000000, -0.110060830000000, -1.821306720000000 ]- # 7 (Nb) - [ 4.811962680000000, -0.000000000000000, -0.866495730000000 ] - [ -0.000000000000000, 7.130253260000000, -0.000000000000000 ] - [ -0.834610920000000, -0.000000000000000, 6.766993440000000 ]dielectric_constant: - [ 5.117134020000000, 0.000000000000000, -0.751004070000000 ] - [ 0.000000000000000, 5.600519270000000, 0.000000000000000 ] - [ -0.751001310000000, 0.000000000000000, 7.134428800000000 ]displacements:- atom: 1 displacement: [ 0.0099999990235207, 0.0000000000000000, -0.0000044192290686 ] forces: - [ -0.0371776100000000, -0.0214808600000000, 0.0000457400000000 ] - [ 0.0016643100000000, -0.0222611700000000, -0.0000002400000000 ] - [ -0.0002192000000000, -0.0221174000000000, -0.0000046200000000 ] - [ 0.0016639100000000, -0.0219690100000000, -0.0000044000000000 ] - [ -0.0000230900000000, -0.0221212600000000, -0.0000519400000000 ] - [ -0.0000004200000000, -0.0221177500000000, -0.0000281000000000 ] - [ 0.0000183600000000, -0.0221277700000000, -0.0000086800000000 ] - [ -0.0000005500000000, -0.0221251100000000, -0.0000255800000000 ] - [ 0.0001153800000000, -0.0221105000000000, -0.0000039000000000 ] - [ 0.0001153600000000, -0.0221159400000000, 0.0000067100000000 ] - [ 0.0000325000000000, -0.0221082200000000, 0.0000249300000000 ] - 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