# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ed257dc0-10e2-4a23-b816-2d89468efb27/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 LiGa5O8 / Pmna (53) / materials id 531523](https://mdr.nims.go.jp/datasets/6d157c1f-7118-4000-bd02-dc5e42d0a823) ## 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: "Pmna" number: 53 Hall_symbol: "-P 2ac 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.872527680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.772410220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.183913250000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.500000000000000, 0.242757060000000, 0.384141370000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.750000000000000, 0.729528390000000, 0.250000000000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.250000000000000, 0.270471610000000, 0.750000000000000 ] mass: 69.723000 - symbol: Ga # 5 coordinates: [ 0.500000000000000, 0.757242940000000, 0.615858630000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.000000000000000, 0.242757060000000, 0.115858630000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.750000000000000, 0.270471610000000, 0.750000000000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.250000000000000, 0.729528390000000, 0.250000000000000 ] mass: 69.723000 - symbol: Ga # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 10 coordinates: [ 0.000000000000000, 0.757242940000000, 0.884141370000000 ] mass: 69.723000 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.019068140000000, 0.756725600000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.762656300000000, 0.758658960000000, 0.488594740000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.507986170000000, 0.245904640000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.262656300000000, 0.241341040000000, 0.988594740000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.492013830000000, 0.754095360000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.737343700000000, 0.758658960000000, 0.011405260000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.980931860000000, 0.243274400000000 ] mass: 15.999400 - 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symbol: Ga # 7 coordinates: [ 0.750000000000000, 0.270471610000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.250000000000000, 0.729528390000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 8 - symbol: Ga # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.000000000000000, 0.757242940000000, 0.884141370000000 ] mass: 69.723000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.019068140000000, 0.756725600000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.762656300000000, 0.758658960000000, 0.488594740000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.507986170000000, 0.245904640000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.262656300000000, 0.241341040000000, 0.988594740000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.492013830000000, 0.754095360000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.737343700000000, 0.758658960000000, 0.011405260000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.980931860000000, 0.243274400000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.237343700000000, 0.241341040000000, 0.511405260000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.262656300000000, 0.758658960000000, 0.011405260000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.019068140000000, 0.743274400000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.762656300000000, 0.241341040000000, 0.511405260000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.500000000000000, 0.507986170000000, 0.254095360000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.237343700000000, 0.758658960000000, 0.488594740000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.492013830000000, 0.745904640000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.737343700000000, 0.241341040000000, 0.988594740000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.980931860000000, 0.256725600000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 11.745055360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.544820440000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.183913250000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.250000000000000, 0.121378530000000, 0.384141370000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.750000000000000, 0.121378530000000, 0.384141370000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.250000000000000, 0.621378530000000, 0.384141370000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.750000000000000, 0.621378530000000, 0.384141370000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 9 coordinates: [ 0.375000000000000, 0.364764195000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.875000000000000, 0.364764195000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.375000000000000, 0.864764195000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 12 coordinates: [ 0.875000000000000, 0.864764195000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.125000000000000, 0.135235805000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.625000000000000, 0.135235805000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.125000000000000, 0.635235805000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.625000000000000, 0.635235805000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.250000000000000, 0.378621470000000, 0.615858630000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.750000000000000, 0.378621470000000, 0.615858630000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.250000000000000, 0.878621470000000, 0.615858630000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.750000000000000, 0.878621470000000, 0.615858630000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.000000000000000, 0.121378530000000, 0.115858630000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.500000000000000, 0.121378530000000, 0.115858630000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.000000000000000, 0.621378530000000, 0.115858630000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.500000000000000, 0.621378530000000, 0.115858630000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 25 coordinates: [ 0.375000000000000, 0.135235805000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.875000000000000, 0.135235805000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.375000000000000, 0.635235805000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.875000000000000, 0.635235805000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.125000000000000, 0.364764195000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.625000000000000, 0.364764195000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.125000000000000, 0.864764195000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 32 coordinates: [ 0.625000000000000, 0.864764195000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 37 coordinates: [ 0.000000000000000, 0.378621470000000, 0.884141370000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 38 coordinates: [ 0.500000000000000, 0.378621470000000, 0.884141370000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 39 coordinates: [ 0.000000000000000, 0.878621470000000, 0.884141370000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 40 coordinates: [ 0.500000000000000, 0.878621470000000, 0.884141370000000 ] mass: 69.723000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.250000000000000, 0.009534070000000, 0.756725600000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.750000000000000, 0.009534070000000, 0.756725600000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.250000000000000, 0.509534070000000, 0.756725600000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.750000000000000, 0.509534070000000, 0.756725600000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.381328150000000, 0.379329480000000, 0.488594740000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.881328150000000, 0.379329480000000, 0.488594740000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.381328150000000, 0.879329480000000, 0.488594740000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.881328150000000, 0.879329480000000, 0.488594740000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.253993085000000, 0.245904640000000 ] mass: 15.999400 reduced_to: 57 - 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symbol: O # 76 coordinates: [ 0.750000000000000, 0.990465930000000, 0.243274400000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.118671850000000, 0.120670520000000, 0.511405260000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.618671850000000, 0.120670520000000, 0.511405260000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.118671850000000, 0.620670520000000, 0.511405260000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.618671850000000, 0.620670520000000, 0.511405260000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.131328150000000, 0.379329480000000, 0.011405260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.631328150000000, 0.379329480000000, 0.011405260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.131328150000000, 0.879329480000000, 0.011405260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.631328150000000, 0.879329480000000, 0.011405260000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.009534070000000, 0.743274400000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.009534070000000, 0.743274400000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.000000000000000, 0.509534070000000, 0.743274400000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.500000000000000, 0.509534070000000, 0.743274400000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.381328150000000, 0.120670520000000, 0.511405260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.881328150000000, 0.120670520000000, 0.511405260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.381328150000000, 0.620670520000000, 0.511405260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.881328150000000, 0.620670520000000, 0.511405260000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.250000000000000, 0.253993085000000, 0.254095360000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.750000000000000, 0.253993085000000, 0.254095360000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.250000000000000, 0.753993085000000, 0.254095360000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.750000000000000, 0.753993085000000, 0.254095360000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.118671850000000, 0.379329480000000, 0.488594740000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.618671850000000, 0.379329480000000, 0.488594740000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.118671850000000, 0.879329480000000, 0.488594740000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.618671850000000, 0.879329480000000, 0.488594740000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.250000000000000, 0.246006915000000, 0.745904640000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.750000000000000, 0.246006915000000, 0.745904640000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.250000000000000, 0.746006915000000, 0.745904640000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.750000000000000, 0.746006915000000, 0.745904640000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.368671850000000, 0.120670520000000, 0.988594740000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.868671850000000, 0.120670520000000, 0.988594740000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.368671850000000, 0.620670520000000, 0.988594740000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.868671850000000, 0.620670520000000, 0.988594740000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.490465930000000, 0.256725600000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.500000000000000, 0.490465930000000, 0.256725600000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.000000000000000, 0.990465930000000, 0.256725600000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.500000000000000, 0.990465930000000, 0.256725600000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Ga) - [ 2.793886030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.139692710000000, -0.191056220000000 ] - [ 0.000000000000000, 0.108220760000000, 2.969914410000000 ]- # 2 (Ga) - [ 3.536599530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.910700280000000, -0.163735880000000 ] - [ 0.000000000000000, -0.280643200000000, 3.208295630000000 ]- # 3 (Ga) - [ 3.322942670000000, 0.000000000000000, -0.157436450000000 ] - [ 0.000000000000000, 3.042543580000000, 0.000000000000000 ] - [ -0.169297490000000, 0.000000000000000, 3.166072950000000 ]- # 4 (Ga) - [ 3.322942670000000, 0.000000000000000, -0.157436450000000 ] - [ 0.000000000000000, 3.042543580000000, 0.000000000000000 ] - [ -0.169297490000000, 0.000000000000000, 3.166072950000000 ]- # 5 (Ga) - [ 2.793886030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.139692710000000, -0.191056220000000 ] - [ 0.000000000000000, 0.108220760000000, 2.969914410000000 ]- # 6 (Ga) - [ 2.793886030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.139692710000000, 0.191056220000000 ] - [ 0.000000000000000, -0.108220760000000, 2.969914410000000 ]- # 7 (Ga) - [ 3.322942670000000, 0.000000000000000, 0.157436450000000 ] - [ 0.000000000000000, 3.042543580000000, 0.000000000000000 ] - [ 0.169297490000000, 0.000000000000000, 3.166072950000000 ]- # 8 (Ga) - [ 3.322942670000000, 0.000000000000000, 0.157436450000000 ] - [ 0.000000000000000, 3.042543580000000, 0.000000000000000 ] - [ 0.169297490000000, 0.000000000000000, 3.166072950000000 ]- # 9 (Ga) - [ 3.536599530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.910700280000000, 0.163735880000000 ] - [ 0.000000000000000, 0.280643200000000, 3.208295630000000 ]- # 10 (Ga) - [ 2.793886030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.139692710000000, 0.191056220000000 ] - [ 0.000000000000000, -0.108220760000000, 2.969914410000000 ]- # 11 (Li) - [ 1.094919510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.146098190000000, -0.077360570000000 ] - [ 0.000000000000000, -0.066001480000000, 1.097272990000000 ]- # 12 (Li) - [ 1.094919510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.146098190000000, 0.077360570000000 ] - [ 0.000000000000000, 0.066001480000000, 1.097272990000000 ]- # 13 (O) - [ -1.928389750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.325654310000000, -0.346374050000000 ] - [ 0.000000000000000, -0.328416270000000, -2.247964780000000 ]- # 14 (O) - [ -2.244253450000000, -0.241790610000000, 0.344294030000000 ] - [ -0.279139800000000, -1.663590490000000, -0.040711040000000 ] - [ 0.346553340000000, -0.075582960000000, -2.177236470000000 ]- # 15 (O) - [ -2.015691560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.557800250000000, -0.426763000000000 ] - [ 0.000000000000000, -0.414092210000000, -1.686333940000000 ]- # 16 (O) - [ -2.244253450000000, 0.241790610000000, 0.344294030000000 ] - [ 0.279139800000000, -1.663590490000000, 0.040711040000000 ] - [ 0.346553340000000, 0.075582960000000, -2.177236470000000 ]- # 17 (O) - [ -2.015691560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.557800250000000, -0.426763000000000 ] - [ 0.000000000000000, -0.414092210000000, -1.686333940000000 ]- # 18 (O) - [ -2.244253450000000, 0.241790610000000, 0.344294030000000 ] - [ 0.279139800000000, -1.663590490000000, 0.040711040000000 ] - [ 0.346553340000000, 0.075582960000000, -2.177236470000000 ]- # 19 (O) - [ -1.928389750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.325654310000000, -0.346374050000000 ] - [ 0.000000000000000, -0.328416270000000, -2.247964780000000 ]- # 20 (O) - [ -2.244253450000000, -0.241790610000000, 0.344294030000000 ] - [ -0.279139800000000, -1.663590490000000, -0.040711040000000 ] - [ 0.346553340000000, -0.075582960000000, -2.177236470000000 ]- # 21 (O) - [ -2.244253450000000, -0.241790610000000, -0.344294030000000 ] - [ -0.279139800000000, -1.663590490000000, 0.040711040000000 ] - [ -0.346553340000000, 0.075582960000000, -2.177236470000000 ]- # 22 (O) - [ -1.928389750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.325654310000000, 0.346374050000000 ] - [ 0.000000000000000, 0.328416270000000, -2.247964780000000 ]- # 23 (O) - [ -2.244253450000000, 0.241790610000000, -0.344294030000000 ] - [ 0.279139800000000, -1.663590490000000, -0.040711040000000 ] - [ -0.346553340000000, -0.075582960000000, -2.177236470000000 ]- # 24 (O) - [ -2.015691560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.557800250000000, 0.426763000000000 ] - [ 0.000000000000000, 0.414092210000000, -1.686333940000000 ]- # 25 (O) - [ -2.244253450000000, 0.241790610000000, -0.344294030000000 ] - [ 0.279139800000000, -1.663590490000000, -0.040711040000000 ] - [ -0.346553340000000, -0.075582960000000, -2.177236470000000 ]- # 26 (O) - [ -2.015691560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.557800250000000, 0.426763000000000 ] - [ 0.000000000000000, 0.414092210000000, -1.686333940000000 ]- # 27 (O) - [ -2.244253450000000, -0.241790610000000, -0.344294030000000 ] - [ -0.279139800000000, -1.663590490000000, 0.040711040000000 ] - [ -0.346553340000000, 0.075582960000000, -2.177236470000000 ]- # 28 (O) - [ -1.928389750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.325654310000000, 0.346374050000000 ] - [ 0.000000000000000, 0.328416270000000, -2.247964780000000 ]dielectric_constant: - [ 4.175201660000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.108966530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.114157490000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2060863800000000, -0.0000399300000000, -0.0038380600000000 ] - 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