# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/605d4ee0-fc6a-480a-a76e-7c8cb2f1c1bf/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 LiErO2 / P2_1/c (14) / materials id 10970](https://mdr.nims.go.jp/datasets/b0231043-1077-40eb-ae6b-52e66333fe01) ## 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/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.021980000000000, 0.000000000000000, 0.027239240000000 ] # a - [ 0.000000000000000, 6.099441270000000, 0.000000000000000 ] # b - [ -2.935757500000000, 0.000000000000000, 5.331328350000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.282211210000000, 0.649580790000000, 0.049921750000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.717788790000000, 0.149580790000000, 0.450078250000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.717788790000000, 0.350419210000000, 0.950078250000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.282211210000000, 0.850419210000000, 0.549921750000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.995064820000000, 0.336346210000000, 0.668943260000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.457696050000000, 0.388661510000000, 0.264837430000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.004935180000000, 0.836346210000000, 0.831056740000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.004935180000000, 0.663653790000000, 0.331056740000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.542303950000000, 0.611338490000000, 0.735162570000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.542303950000000, 0.888661510000000, 0.235162570000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.457696050000000, 0.111338490000000, 0.764837430000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.995064820000000, 0.163653790000000, 0.168943260000000 ] mass: 15.999400 - symbol: Er # 13 coordinates: [ 0.237665990000000, 0.129058380000000, 0.983829560000000 ] mass: 167.259000 - symbol: Er # 14 coordinates: [ 0.237665990000000, 0.370941620000000, 0.483829560000000 ] mass: 167.259000 - symbol: Er # 15 coordinates: [ 0.762334010000000, 0.870941620000000, 0.016170440000000 ] mass: 167.259000 - symbol: Er # 16 coordinates: [ 0.762334010000000, 0.629058380000000, 0.516170440000000 ] mass: 167.259000 reciprocal_lattice: # without 2pi - [ 0.165645747697523, 0.000000000000000, 0.091214743159856 ] # a* - [ 0.000000000000000, 0.163949443192196, 0.000000000000000 ] # b* - [ -0.000846330216467, 0.000000000000000, 0.187104472700416 ] # c*unit_cell: lattice: - [ 6.021980000000000, 0.000000000000000, 0.027239240000000 ] # a - [ 0.000000000000000, 6.099441270000000, 0.000000000000000 ] # b - [ -2.935757500000000, 0.000000000000000, 5.331328350000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.282211210000000, 0.649580790000000, 0.049921750000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.717788790000000, 0.149580790000000, 0.450078250000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.717788790000000, 0.350419210000000, 0.950078250000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.282211210000000, 0.850419210000000, 0.549921750000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.995064820000000, 0.336346210000000, 0.668943260000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.457696050000000, 0.388661510000000, 0.264837430000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.004935180000000, 0.836346210000000, 0.831056740000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.004935180000000, 0.663653790000000, 0.331056740000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.542303950000000, 0.611338490000000, 0.735162570000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.542303950000000, 0.888661510000000, 0.235162570000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.457696050000000, 0.111338490000000, 0.764837430000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.995064820000000, 0.163653790000000, 0.168943260000000 ] mass: 15.999400 reduced_to: 12 - symbol: Er # 13 coordinates: [ 0.237665990000000, 0.129058380000000, 0.983829560000000 ] mass: 167.259000 reduced_to: 13 - symbol: Er # 14 coordinates: [ 0.237665990000000, 0.370941620000000, 0.483829560000000 ] mass: 167.259000 reduced_to: 14 - symbol: Er # 15 coordinates: [ 0.762334010000000, 0.870941620000000, 0.016170440000000 ] mass: 167.259000 reduced_to: 15 - symbol: Er # 16 coordinates: [ 0.762334010000000, 0.629058380000000, 0.516170440000000 ] mass: 167.259000 reduced_to: 16supercell: lattice: - [ 12.043960000000000, 0.000000000000000, 0.054478480000000 ] # a - [ 0.000000000000000, 12.198882540000000, 0.000000000000000 ] # b - [ -5.871515000000000, 0.000000000000000, 10.662656699999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.141105605000000, 0.324790395000000, 0.024960875000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.641105605000000, 0.324790395000000, 0.024960875000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.141105605000000, 0.824790395000000, 0.024960875000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.641105605000000, 0.824790395000000, 0.024960875000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.141105605000000, 0.324790395000000, 0.524960875000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.641105605000000, 0.324790395000000, 0.524960875000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.141105605000000, 0.824790395000000, 0.524960875000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.641105605000000, 0.824790395000000, 0.524960875000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.358894395000000, 0.074790395000000, 0.225039125000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.858894395000000, 0.074790395000000, 0.225039125000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.358894395000000, 0.574790395000000, 0.225039125000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.858894395000000, 0.574790395000000, 0.225039125000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.358894395000000, 0.074790395000000, 0.725039125000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.858894395000000, 0.074790395000000, 0.725039125000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.358894395000000, 0.574790395000000, 0.725039125000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.858894395000000, 0.574790395000000, 0.725039125000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.358894395000000, 0.175209605000000, 0.475039125000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.858894395000000, 0.175209605000000, 0.475039125000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.358894395000000, 0.675209605000000, 0.475039125000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.858894395000000, 0.675209605000000, 0.475039125000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.358894395000000, 0.175209605000000, 0.975039125000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.858894395000000, 0.175209605000000, 0.975039125000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.358894395000000, 0.675209605000000, 0.975039125000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.858894395000000, 0.675209605000000, 0.975039125000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.141105605000000, 0.425209605000000, 0.274960875000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.641105605000000, 0.425209605000000, 0.274960875000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.141105605000000, 0.925209605000000, 0.274960875000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.641105605000000, 0.925209605000000, 0.274960875000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.141105605000000, 0.425209605000000, 0.774960875000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.641105605000000, 0.425209605000000, 0.774960875000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.141105605000000, 0.925209605000000, 0.774960875000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.641105605000000, 0.925209605000000, 0.774960875000000 ] mass: 6.941000 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.497532410000000, 0.168173105000000, 0.334471630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.997532410000000, 0.168173105000000, 0.334471630000000 ] mass: 15.999400 reduced_to: 33 - 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symbol: O # 80 coordinates: [ 0.771151975000000, 0.944330755000000, 0.617581285000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.228848025000000, 0.055669245000000, 0.382418715000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.728848025000000, 0.055669245000000, 0.382418715000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.228848025000000, 0.555669245000000, 0.382418715000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.728848025000000, 0.555669245000000, 0.382418715000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.228848025000000, 0.055669245000000, 0.882418715000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.728848025000000, 0.055669245000000, 0.882418715000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.228848025000000, 0.555669245000000, 0.882418715000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.728848025000000, 0.555669245000000, 0.882418715000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.497532410000000, 0.081826895000000, 0.084471630000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.997532410000000, 0.081826895000000, 0.084471630000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.497532410000000, 0.581826895000000, 0.084471630000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.997532410000000, 0.581826895000000, 0.084471630000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.497532410000000, 0.081826895000000, 0.584471630000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.997532410000000, 0.081826895000000, 0.584471630000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.497532410000000, 0.581826895000000, 0.584471630000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.997532410000000, 0.581826895000000, 0.584471630000000 ] mass: 15.999400 reduced_to: 89 - symbol: Er # 97 coordinates: [ 0.118832995000000, 0.064529190000000, 0.491914780000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 98 coordinates: [ 0.618832995000000, 0.064529190000000, 0.491914780000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 99 coordinates: [ 0.118832995000000, 0.564529190000000, 0.491914780000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 100 coordinates: [ 0.618832995000000, 0.564529190000000, 0.491914780000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 101 coordinates: [ 0.118832995000000, 0.064529190000000, 0.991914780000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 102 coordinates: [ 0.618832995000000, 0.064529190000000, 0.991914780000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 103 coordinates: [ 0.118832995000000, 0.564529190000000, 0.991914780000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 104 coordinates: [ 0.618832995000000, 0.564529190000000, 0.991914780000000 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 105 coordinates: [ 0.118832995000000, 0.185470810000000, 0.241914780000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 106 coordinates: [ 0.618832995000000, 0.185470810000000, 0.241914780000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 107 coordinates: [ 0.118832995000000, 0.685470810000000, 0.241914780000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 108 coordinates: [ 0.618832995000000, 0.685470810000000, 0.241914780000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 109 coordinates: [ 0.118832995000000, 0.185470810000000, 0.741914780000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 110 coordinates: [ 0.618832995000000, 0.185470810000000, 0.741914780000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 111 coordinates: [ 0.118832995000000, 0.685470810000000, 0.741914780000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 112 coordinates: [ 0.618832995000000, 0.685470810000000, 0.741914780000000 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 113 coordinates: [ 0.381167005000000, 0.435470810000000, 0.008085220000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 114 coordinates: [ 0.881167005000000, 0.435470810000000, 0.008085220000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 115 coordinates: [ 0.381167005000000, 0.935470810000000, 0.008085220000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 116 coordinates: [ 0.881167005000000, 0.935470810000000, 0.008085220000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 117 coordinates: [ 0.381167005000000, 0.435470810000000, 0.508085220000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 118 coordinates: [ 0.881167005000000, 0.435470810000000, 0.508085220000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 119 coordinates: [ 0.381167005000000, 0.935470810000000, 0.508085220000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 120 coordinates: [ 0.881167005000000, 0.935470810000000, 0.508085220000000 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 121 coordinates: [ 0.381167005000000, 0.314529190000000, 0.258085220000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 122 coordinates: [ 0.881167005000000, 0.314529190000000, 0.258085220000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 123 coordinates: [ 0.381167005000000, 0.814529190000000, 0.258085220000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 124 coordinates: [ 0.881167005000000, 0.814529190000000, 0.258085220000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 125 coordinates: [ 0.381167005000000, 0.314529190000000, 0.758085220000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 126 coordinates: [ 0.881167005000000, 0.314529190000000, 0.758085220000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 127 coordinates: [ 0.381167005000000, 0.814529190000000, 0.758085220000000 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 128 coordinates: [ 0.881167005000000, 0.814529190000000, 0.758085220000000 ] mass: 167.259000 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 1.032637760000000, 0.008110430000000, 0.026481010000000 ] - [ 0.004674860000000, 1.050721950000000, -0.052490650000000 ] - [ 0.027948130000000, -0.041636840000000, 1.030458620000000 ]- # 2 (Li) - [ 1.032637760000000, -0.008110430000000, 0.026481010000000 ] - [ -0.004674860000000, 1.050721950000000, 0.052490650000000 ] - [ 0.027948130000000, 0.041636840000000, 1.030458620000000 ]- # 3 (Li) - [ 1.032637760000000, 0.008110430000000, 0.026481010000000 ] - [ 0.004674860000000, 1.050721950000000, -0.052490650000000 ] - [ 0.027948130000000, -0.041636840000000, 1.030458620000000 ]- # 4 (Li) - [ 1.032637760000000, -0.008110430000000, 0.026481010000000 ] - [ -0.004674860000000, 1.050721950000000, 0.052490650000000 ] - [ 0.027948130000000, 0.041636840000000, 1.030458620000000 ]- # 5 (O) - [ -2.351829950000000, 0.414608000000000, -0.045824190000000 ] - [ 0.418952960000000, -2.405268510000000, 0.765904340000000 ] - [ -0.022910020000000, 0.853377290000000, -2.322975820000000 ]- # 6 (O) - [ -2.284360060000000, -0.376584170000000, -0.070554040000000 ] - [ -0.388950360000000, -2.307338420000000, -0.735332380000000 ] - [ -0.070851260000000, -0.672310070000000, -2.356316240000000 ]- # 7 (O) - [ -2.351829950000000, -0.414608000000000, -0.045824190000000 ] - [ -0.418952960000000, -2.405268510000000, -0.765904340000000 ] - [ -0.022910020000000, -0.853377290000000, -2.322975820000000 ]- # 8 (O) - [ -2.351829950000000, 0.414608000000000, -0.045824190000000 ] - [ 0.418952960000000, -2.405268510000000, 0.765904340000000 ] - [ -0.022910020000000, 0.853377290000000, -2.322975820000000 ]- # 9 (O) - [ -2.284360060000000, -0.376584170000000, -0.070554040000000 ] - [ -0.388950360000000, -2.307338420000000, -0.735332380000000 ] - [ -0.070851260000000, -0.672310070000000, -2.356316240000000 ]- # 10 (O) - [ -2.284360060000000, 0.376584170000000, -0.070554040000000 ] - [ 0.388950360000000, -2.307338420000000, 0.735332380000000 ] - [ -0.070851260000000, 0.672310070000000, -2.356316240000000 ]- # 11 (O) - [ -2.284360060000000, 0.376584170000000, -0.070554040000000 ] - [ 0.388950360000000, -2.307338420000000, 0.735332380000000 ] - [ -0.070851260000000, 0.672310070000000, -2.356316240000000 ]- # 12 (O) - [ -2.351829950000000, -0.414608000000000, -0.045824190000000 ] - [ -0.418952960000000, -2.405268510000000, -0.765904340000000 ] - [ -0.022910020000000, -0.853377290000000, -2.322975820000000 ]- # 13 (Er) - [ 3.603552260000000, 0.048875370000000, 0.089897210000000 ] - [ -0.025568390000000, 3.661884970000000, -0.143356020000000 ] - [ 0.065813140000000, 0.100146340000000, 3.648833440000000 ]- # 14 (Er) - [ 3.603552260000000, -0.048875370000000, 0.089897210000000 ] - [ 0.025568390000000, 3.661884970000000, 0.143356020000000 ] - [ 0.065813140000000, -0.100146340000000, 3.648833440000000 ]- # 15 (Er) - [ 3.603552260000000, 0.048875370000000, 0.089897210000000 ] - [ -0.025568390000000, 3.661884970000000, -0.143356020000000 ] - [ 0.065813140000000, 0.100146340000000, 3.648833440000000 ]- # 16 (Er) - [ 3.603552260000000, -0.048875370000000, 0.089897210000000 ] - [ 0.025568390000000, 3.661884970000000, 0.143356020000000 ] - [ 0.065813140000000, -0.100146340000000, 3.648833440000000 ]dielectric_constant: - [ 3.810522120000000, 0.000000000000000, -0.043839890000000 ] - [ 0.000000000000000, 3.728246400000000, 0.000000000000000 ] - 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