# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/49f49db2-4e36-4392-b8ec-3b1d075d462f/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 LiGaO2 / Pna2_1 (33) / materials id 5854](https://mdr.nims.go.jp/datasets/02f30893-4df7-41f9-b2e8-d4359a9c6d23) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.394766590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.361563620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.009668230000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.081972540000000, 0.375731090000000, 0.000040150000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.418027460000000, 0.875731090000000, 0.500040150000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.581972540000000, 0.124268910000000, 0.000040150000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.918027460000000, 0.624268910000000, 0.500040150000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.570216810000000, 0.613883580000000, 0.374939230000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.070216810000000, 0.886116420000000, 0.374939230000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.429783190000000, 0.386116420000000, 0.874939230000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.929783190000000, 0.113883580000000, 0.874939230000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.909369860000000, 0.636787780000000, 0.894041870000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.090630140000000, 0.363212220000000, 0.394041870000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.590630140000000, 0.136787780000000, 0.394041870000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.409369860000000, 0.863212220000000, 0.894041870000000 ] mass: 15.999400 - symbol: Ga # 13 coordinates: [ 0.082557750000000, 0.873891390000000, 0.004178740000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.917442250000000, 0.126108610000000, 0.504178740000000 ] mass: 69.723000 - symbol: Ga # 15 coordinates: [ 0.417442250000000, 0.373891390000000, 0.504178740000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.582557750000000, 0.626108610000000, 0.004178740000000 ] mass: 69.723000 reciprocal_lattice: # without 2pi - [ 0.185364831511645, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.157194057897357, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.199614017154186 ] # c*unit_cell: lattice: - [ 5.394766590000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.361563620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.009668230000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.081972540000000, 0.375731090000000, 0.000040150000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.418027460000000, 0.875731090000000, 0.500040150000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.581972540000000, 0.124268910000000, 0.000040150000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.918027460000000, 0.624268910000000, 0.500040150000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.570216810000000, 0.613883580000000, 0.374939230000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.070216810000000, 0.886116420000000, 0.374939230000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.429783190000000, 0.386116420000000, 0.874939230000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.929783190000000, 0.113883580000000, 0.874939230000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.909369860000000, 0.636787780000000, 0.894041870000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.090630140000000, 0.363212220000000, 0.394041870000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.590630140000000, 0.136787780000000, 0.394041870000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.409369860000000, 0.863212220000000, 0.894041870000000 ] mass: 15.999400 reduced_to: 12 - symbol: Ga # 13 coordinates: [ 0.082557750000000, 0.873891390000000, 0.004178740000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.917442250000000, 0.126108610000000, 0.504178740000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.417442250000000, 0.373891390000000, 0.504178740000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.582557750000000, 0.626108610000000, 0.004178740000000 ] mass: 69.723000 reduced_to: 16supercell: lattice: - [ 10.789533179999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.723127240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.019336460000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.040986270000000, 0.187865545000000, 0.000020075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.540986270000000, 0.187865545000000, 0.000020075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.040986270000000, 0.687865545000000, 0.000020075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.540986270000000, 0.687865545000000, 0.000020075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.040986270000000, 0.187865545000000, 0.500020075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.540986270000000, 0.187865545000000, 0.500020075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.040986270000000, 0.687865545000000, 0.500020075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.540986270000000, 0.687865545000000, 0.500020075000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.209013730000000, 0.437865545000000, 0.250020075000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.709013730000000, 0.437865545000000, 0.250020075000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.209013730000000, 0.937865545000000, 0.250020075000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.709013730000000, 0.937865545000000, 0.250020075000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.209013730000000, 0.437865545000000, 0.750020075000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.709013730000000, 0.437865545000000, 0.750020075000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.209013730000000, 0.937865545000000, 0.750020075000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.709013730000000, 0.937865545000000, 0.750020075000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.290986270000000, 0.062134455000000, 0.000020075000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.790986270000000, 0.062134455000000, 0.000020075000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.290986270000000, 0.562134455000000, 0.000020075000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.790986270000000, 0.562134455000000, 0.000020075000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.290986270000000, 0.062134455000000, 0.500020075000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.790986270000000, 0.062134455000000, 0.500020075000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.290986270000000, 0.562134455000000, 0.500020075000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.790986270000000, 0.562134455000000, 0.500020075000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.459013730000000, 0.312134455000000, 0.250020075000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.959013730000000, 0.312134455000000, 0.250020075000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.459013730000000, 0.812134455000000, 0.250020075000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.959013730000000, 0.812134455000000, 0.250020075000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.459013730000000, 0.312134455000000, 0.750020075000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.959013730000000, 0.312134455000000, 0.750020075000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.459013730000000, 0.812134455000000, 0.750020075000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.959013730000000, 0.812134455000000, 0.750020075000000 ] mass: 6.941000 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.285108405000000, 0.306941790000000, 0.187469615000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.785108405000000, 0.306941790000000, 0.187469615000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.285108405000000, 0.806941790000000, 0.187469615000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.785108405000000, 0.806941790000000, 0.187469615000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.285108405000000, 0.306941790000000, 0.687469615000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.785108405000000, 0.306941790000000, 0.687469615000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 39 coordinates: [ 0.285108405000000, 0.806941790000000, 0.687469615000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 40 coordinates: [ 0.785108405000000, 0.806941790000000, 0.687469615000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 41 coordinates: [ 0.035108405000000, 0.443058210000000, 0.187469615000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.535108405000000, 0.443058210000000, 0.187469615000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.035108405000000, 0.943058210000000, 0.187469615000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.535108405000000, 0.943058210000000, 0.187469615000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.035108405000000, 0.443058210000000, 0.687469615000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 46 coordinates: [ 0.535108405000000, 0.443058210000000, 0.687469615000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 47 coordinates: [ 0.035108405000000, 0.943058210000000, 0.687469615000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 48 coordinates: [ 0.535108405000000, 0.943058210000000, 0.687469615000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 49 coordinates: [ 0.214891595000000, 0.193058210000000, 0.437469615000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.714891595000000, 0.193058210000000, 0.437469615000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.214891595000000, 0.693058210000000, 0.437469615000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.714891595000000, 0.693058210000000, 0.437469615000000 ] mass: 15.999400 reduced_to: 49 - 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symbol: O # 62 coordinates: [ 0.964891595000000, 0.056941790000000, 0.937469615000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 63 coordinates: [ 0.464891595000000, 0.556941790000000, 0.937469615000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 64 coordinates: [ 0.964891595000000, 0.556941790000000, 0.937469615000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 65 coordinates: [ 0.454684930000000, 0.318393890000000, 0.447020935000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.954684930000000, 0.318393890000000, 0.447020935000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.454684930000000, 0.818393890000000, 0.447020935000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.954684930000000, 0.818393890000000, 0.447020935000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.454684930000000, 0.318393890000000, 0.947020935000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 70 coordinates: [ 0.954684930000000, 0.318393890000000, 0.947020935000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 71 coordinates: [ 0.454684930000000, 0.818393890000000, 0.947020935000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 72 coordinates: [ 0.954684930000000, 0.818393890000000, 0.947020935000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 73 coordinates: [ 0.045315070000000, 0.181606110000000, 0.197020935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.545315070000000, 0.181606110000000, 0.197020935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.045315070000000, 0.681606110000000, 0.197020935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.545315070000000, 0.681606110000000, 0.197020935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.045315070000000, 0.181606110000000, 0.697020935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.545315070000000, 0.181606110000000, 0.697020935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.045315070000000, 0.681606110000000, 0.697020935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.545315070000000, 0.681606110000000, 0.697020935000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.295315070000000, 0.068393890000000, 0.197020935000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.795315070000000, 0.068393890000000, 0.197020935000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.295315070000000, 0.568393890000000, 0.197020935000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.795315070000000, 0.568393890000000, 0.197020935000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.295315070000000, 0.068393890000000, 0.697020935000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 86 coordinates: [ 0.795315070000000, 0.068393890000000, 0.697020935000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 87 coordinates: [ 0.295315070000000, 0.568393890000000, 0.697020935000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 88 coordinates: [ 0.795315070000000, 0.568393890000000, 0.697020935000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 89 coordinates: [ 0.204684930000000, 0.431606110000000, 0.447020935000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.704684930000000, 0.431606110000000, 0.447020935000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.204684930000000, 0.931606110000000, 0.447020935000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.704684930000000, 0.931606110000000, 0.447020935000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.204684930000000, 0.431606110000000, 0.947020935000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 94 coordinates: [ 0.704684930000000, 0.431606110000000, 0.947020935000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 95 coordinates: [ 0.204684930000000, 0.931606110000000, 0.947020935000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.704684930000000, 0.931606110000000, 0.947020935000000 ] mass: 15.999400 reduced_to: 89 - symbol: Ga # 97 coordinates: [ 0.041278875000000, 0.436945695000000, 0.002089370000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 98 coordinates: [ 0.541278875000000, 0.436945695000000, 0.002089370000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 99 coordinates: [ 0.041278875000000, 0.936945695000000, 0.002089370000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 100 coordinates: [ 0.541278875000000, 0.936945695000000, 0.002089370000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 101 coordinates: [ 0.041278875000000, 0.436945695000000, 0.502089370000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 102 coordinates: [ 0.541278875000000, 0.436945695000000, 0.502089370000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 103 coordinates: [ 0.041278875000000, 0.936945695000000, 0.502089370000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 104 coordinates: [ 0.541278875000000, 0.936945695000000, 0.502089370000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 105 coordinates: [ 0.458721125000000, 0.063054305000000, 0.252089370000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 106 coordinates: [ 0.958721125000000, 0.063054305000000, 0.252089370000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 107 coordinates: [ 0.458721125000000, 0.563054305000000, 0.252089370000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 108 coordinates: [ 0.958721125000000, 0.563054305000000, 0.252089370000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 109 coordinates: [ 0.458721125000000, 0.063054305000000, 0.752089370000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 110 coordinates: [ 0.958721125000000, 0.063054305000000, 0.752089370000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 111 coordinates: [ 0.458721125000000, 0.563054305000000, 0.752089370000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 112 coordinates: [ 0.958721125000000, 0.563054305000000, 0.752089370000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 113 coordinates: [ 0.208721125000000, 0.186945695000000, 0.252089370000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 114 coordinates: [ 0.708721125000000, 0.186945695000000, 0.252089370000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 115 coordinates: [ 0.208721125000000, 0.686945695000000, 0.252089370000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 116 coordinates: [ 0.708721125000000, 0.686945695000000, 0.252089370000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 117 coordinates: [ 0.208721125000000, 0.186945695000000, 0.752089370000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 118 coordinates: [ 0.708721125000000, 0.186945695000000, 0.752089370000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 119 coordinates: [ 0.208721125000000, 0.686945695000000, 0.752089370000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 120 coordinates: [ 0.708721125000000, 0.686945695000000, 0.752089370000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 121 coordinates: [ 0.291278875000000, 0.313054305000000, 0.002089370000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 122 coordinates: [ 0.791278875000000, 0.313054305000000, 0.002089370000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 123 coordinates: [ 0.291278875000000, 0.813054305000000, 0.002089370000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 124 coordinates: [ 0.791278875000000, 0.813054305000000, 0.002089370000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 125 coordinates: [ 0.291278875000000, 0.313054305000000, 0.502089370000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 126 coordinates: [ 0.791278875000000, 0.313054305000000, 0.502089370000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 127 coordinates: [ 0.291278875000000, 0.813054305000000, 0.502089370000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 128 coordinates: [ 0.791278875000000, 0.813054305000000, 0.502089370000000 ] mass: 69.723000 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 0.978574290000000, -0.076341880000000, 0.013354130000000 ] - [ 0.031818880000000, 1.047222580000000, -0.050696330000000 ] - [ -0.042044820000000, 0.054293590000000, 1.028915410000000 ]- # 2 (Li) - [ 0.978574290000000, 0.076341880000000, -0.013354130000000 ] - [ -0.031818880000000, 1.047222580000000, -0.050696330000000 ] - [ 0.042044820000000, 0.054293590000000, 1.028915410000000 ]- # 3 (Li) - [ 0.978574290000000, 0.076341880000000, 0.013354130000000 ] - [ -0.031818880000000, 1.047222580000000, 0.050696330000000 ] - [ -0.042044820000000, -0.054293590000000, 1.028915410000000 ]- # 4 (Li) - [ 0.978574290000000, -0.076341880000000, -0.013354130000000 ] - [ 0.031818880000000, 1.047222580000000, 0.050696330000000 ] - [ 0.042044820000000, -0.054293590000000, 1.028915410000000 ]- # 5 (O) - [ -1.498371660000000, -0.068575880000000, 0.100162720000000 ] - [ -0.244484200000000, -1.785488380000000, 0.295868660000000 ] - [ 0.136264380000000, 0.302440170000000, -2.215115660000000 ]- # 6 (O) - [ -1.498371660000000, 0.068575880000000, 0.100162720000000 ] - [ 0.244484200000000, -1.785488380000000, -0.295868660000000 ] - [ 0.136264380000000, -0.302440170000000, -2.215115660000000 ]- # 7 (O) - [ -1.498371660000000, -0.068575880000000, -0.100162720000000 ] - [ -0.244484200000000, -1.785488380000000, -0.295868660000000 ] - [ -0.136264380000000, -0.302440170000000, -2.215115660000000 ]- # 8 (O) - [ -1.498371660000000, 0.068575880000000, -0.100162720000000 ] - [ 0.244484200000000, -1.785488380000000, 0.295868660000000 ] - [ -0.136264380000000, 0.302440170000000, -2.215115660000000 ]- # 9 (O) - [ -2.208491500000000, -0.294704290000000, 0.066352200000000 ] - [ -0.379777640000000, -1.777674800000000, -0.097451870000000 ] - [ 0.017042860000000, -0.091255120000000, -1.537273620000000 ]- # 10 (O) - [ -2.208491500000000, -0.294704290000000, -0.066352200000000 ] - [ -0.379777640000000, -1.777674800000000, 0.097451870000000 ] - [ -0.017042860000000, 0.091255120000000, -1.537273620000000 ]- # 11 (O) - [ -2.208491500000000, 0.294704290000000, -0.066352200000000 ] - [ 0.379777640000000, -1.777674800000000, -0.097451870000000 ] - [ -0.017042860000000, -0.091255120000000, -1.537273620000000 ]- # 12 (O) - [ -2.208491500000000, 0.294704290000000, 0.066352200000000 ] - [ 0.379777640000000, -1.777674800000000, 0.097451870000000 ] - [ 0.017042860000000, 0.091255120000000, -1.537273620000000 ]- # 13 (Ga) - [ 2.728288880000000, 0.271748770000000, -0.047431020000000 ] - [ -0.209506490000000, 2.515940590000000, 0.266699470000000 ] - [ 0.136053680000000, -0.237790890000000, 2.723473870000000 ]- # 14 (Ga) - [ 2.728288880000000, 0.271748770000000, 0.047431020000000 ] - [ -0.209506490000000, 2.515940590000000, -0.266699470000000 ] - [ -0.136053680000000, 0.237790890000000, 2.723473870000000 ]- # 15 (Ga) - [ 2.728288880000000, -0.271748770000000, 0.047431020000000 ] - [ 0.209506490000000, 2.515940590000000, 0.266699470000000 ] - [ -0.136053680000000, -0.237790890000000, 2.723473870000000 ]- # 16 (Ga) - [ 2.728288880000000, -0.271748770000000, -0.047431020000000 ] - [ 0.209506490000000, 2.515940590000000, -0.266699470000000 ] - [ 0.136053680000000, 0.237790890000000, 2.723473870000000 ]dielectric_constant: - [ 3.372307480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.250538160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.377101210000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0472227400000000, -0.0020664900000000, -0.0001425400000000 ] - 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