# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1f4774b6-0bc5-4a44-bbcc-5d231882c33a/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 LiYO2 / P2_1/c (14) / materials id 7020](https://mdr.nims.go.jp/datasets/92daa8be-d3e8-4acf-b60c-23420a56e5ff) ## 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: - [ 6.138420710000000, 0.000000000000000, 0.022176140000000 ] # a - [ 0.000000000000000, 6.098289730000000, 0.000000000000000 ] # b - 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symbol: O # 10 coordinates: [ 0.987829250000000, 0.672891340000000, 0.653226850000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.012170750000000, 0.327108660000000, 0.346773150000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.546294720000000, 0.108439770000000, 0.236196350000000 ] mass: 15.999400 - symbol: Y # 13 coordinates: [ 0.766828380000000, 0.130873680000000, 0.022215010000000 ] mass: 88.905850 - symbol: Y # 14 coordinates: [ 0.766828380000000, 0.369126320000000, 0.522215010000000 ] mass: 88.905850 - symbol: Y # 15 coordinates: [ 0.233171620000000, 0.869126320000000, 0.977784990000000 ] mass: 88.905850 - symbol: Y # 16 coordinates: [ 0.233171620000000, 0.630873680000000, 0.477784990000000 ] mass: 88.905850 reciprocal_lattice: # without 2pi - [ 0.162575957847642, 0.000000000000000, 0.092007599156023 ] # a* - [ 0.000000000000000, 0.163980401764217, 0.000000000000000 ] # b* - [ -0.000664888870623, 0.000000000000000, 0.184043192966994 ] # c*unit_cell: lattice: - [ 6.138420710000000, 0.000000000000000, 0.022176140000000 ] # a - 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symbol: Li # 9 coordinates: [ 0.146082095000000, 0.077766615000000, 0.282777465000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.646082095000000, 0.077766615000000, 0.282777465000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.146082095000000, 0.577766615000000, 0.282777465000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.646082095000000, 0.577766615000000, 0.282777465000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.146082095000000, 0.077766615000000, 0.782777465000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.646082095000000, 0.077766615000000, 0.782777465000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.146082095000000, 0.577766615000000, 0.782777465000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.646082095000000, 0.577766615000000, 0.782777465000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.146082095000000, 0.172233385000000, 0.032777465000000 ] mass: 6.941000 reduced_to: 17 - 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symbol: Y # 99 coordinates: [ 0.383414190000000, 0.565436840000000, 0.011107505000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 100 coordinates: [ 0.883414190000000, 0.565436840000000, 0.011107505000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 101 coordinates: [ 0.383414190000000, 0.065436840000000, 0.511107505000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 102 coordinates: [ 0.883414190000000, 0.065436840000000, 0.511107505000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 103 coordinates: [ 0.383414190000000, 0.565436840000000, 0.511107505000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 104 coordinates: [ 0.883414190000000, 0.565436840000000, 0.511107505000000 ] mass: 88.905850 reduced_to: 97 - symbol: Y # 105 coordinates: [ 0.383414190000000, 0.184563160000000, 0.261107505000000 ] mass: 88.905850 reduced_to: 105 - symbol: Y # 106 coordinates: [ 0.883414190000000, 0.184563160000000, 0.261107505000000 ] mass: 88.905850 reduced_to: 105 - symbol: Y # 107 coordinates: [ 0.383414190000000, 0.684563160000000, 0.261107505000000 ] mass: 88.905850 reduced_to: 105 - symbol: Y # 108 coordinates: [ 0.883414190000000, 0.684563160000000, 0.261107505000000 ] mass: 88.905850 reduced_to: 105 - symbol: Y # 109 coordinates: [ 0.383414190000000, 0.184563160000000, 0.761107505000000 ] mass: 88.905850 reduced_to: 105 - symbol: Y # 110 coordinates: [ 0.883414190000000, 0.184563160000000, 0.761107505000000 ] mass: 88.905850 reduced_to: 105 - symbol: Y # 111 coordinates: [ 0.383414190000000, 0.684563160000000, 0.761107505000000 ] mass: 88.905850 reduced_to: 105 - symbol: Y # 112 coordinates: [ 0.883414190000000, 0.684563160000000, 0.761107505000000 ] mass: 88.905850 reduced_to: 105 - symbol: Y # 113 coordinates: [ 0.116585810000000, 0.434563160000000, 0.488892495000000 ] mass: 88.905850 reduced_to: 113 - symbol: Y # 114 coordinates: [ 0.616585810000000, 0.434563160000000, 0.488892495000000 ] mass: 88.905850 reduced_to: 113 - symbol: Y # 115 coordinates: [ 0.116585810000000, 0.934563160000000, 0.488892495000000 ] mass: 88.905850 reduced_to: 113 - symbol: Y # 116 coordinates: [ 0.616585810000000, 0.934563160000000, 0.488892495000000 ] mass: 88.905850 reduced_to: 113 - symbol: Y # 117 coordinates: [ 0.116585810000000, 0.434563160000000, 0.988892495000000 ] mass: 88.905850 reduced_to: 113 - symbol: Y # 118 coordinates: [ 0.616585810000000, 0.434563160000000, 0.988892495000000 ] mass: 88.905850 reduced_to: 113 - symbol: Y # 119 coordinates: [ 0.116585810000000, 0.934563160000000, 0.988892495000000 ] mass: 88.905850 reduced_to: 113 - symbol: Y # 120 coordinates: [ 0.616585810000000, 0.934563160000000, 0.988892495000000 ] mass: 88.905850 reduced_to: 113 - symbol: Y # 121 coordinates: [ 0.116585810000000, 0.315436840000000, 0.238892495000000 ] mass: 88.905850 reduced_to: 121 - symbol: Y # 122 coordinates: [ 0.616585810000000, 0.315436840000000, 0.238892495000000 ] mass: 88.905850 reduced_to: 121 - symbol: Y # 123 coordinates: [ 0.116585810000000, 0.815436840000000, 0.238892495000000 ] mass: 88.905850 reduced_to: 121 - symbol: Y # 124 coordinates: [ 0.616585810000000, 0.815436840000000, 0.238892495000000 ] mass: 88.905850 reduced_to: 121 - symbol: Y # 125 coordinates: [ 0.116585810000000, 0.315436840000000, 0.738892495000000 ] mass: 88.905850 reduced_to: 121 - symbol: Y # 126 coordinates: [ 0.616585810000000, 0.315436840000000, 0.738892495000000 ] mass: 88.905850 reduced_to: 121 - symbol: Y # 127 coordinates: [ 0.116585810000000, 0.815436840000000, 0.738892495000000 ] mass: 88.905850 reduced_to: 121 - symbol: Y # 128 coordinates: [ 0.616585810000000, 0.815436840000000, 0.738892495000000 ] mass: 88.905850 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 1.009406850000000, -0.015935480000000, 0.036990350000000 ] - [ -0.006664140000000, 1.031303130000000, 0.073629970000000 ] - [ 0.037156490000000, 0.060490710000000, 0.999117490000000 ]- # 2 (Li) - [ 1.009406850000000, 0.015935480000000, 0.036990350000000 ] - [ 0.006664140000000, 1.031303130000000, -0.073629970000000 ] - [ 0.037156490000000, -0.060490710000000, 0.999117490000000 ]- # 3 (Li) - [ 1.009406850000000, -0.015935480000000, 0.036990350000000 ] - [ -0.006664140000000, 1.031303130000000, 0.073629970000000 ] - [ 0.037156490000000, 0.060490710000000, 0.999117490000000 ]- # 4 (Li) - [ 1.009406850000000, 0.015935480000000, 0.036990350000000 ] - 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