# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1a9b31c2-0f18-4bbf-b31d-0f6be1b301fc/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 LiGaI4 / P2_1/c (14) / materials id 567967](https://mdr.nims.go.jp/datasets/94e0d0ab-3348-4ad8-9b5b-05936c0122f7) ## 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, 1 ]primitive_cell: lattice: - [ 7.972596570000000, 0.000000000000000, -0.000703600000000 ] # a - [ 0.000000000000000, 7.371686970000000, 0.000000000000000 ] # b - [ -0.715835300000000, 0.000000000000000, 14.592275539999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.854776680000000, 0.507087830000000, 0.620677460000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.145223320000000, 0.007087830000000, 0.879322540000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.854776680000000, 0.992912170000000, 0.120677460000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.145223320000000, 0.492912170000000, 0.379322540000000 ] mass: 6.941000 - symbol: Ga # 5 coordinates: [ 0.702396560000000, 0.672921710000000, 0.400205320000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.297603440000000, 0.172921710000000, 0.099794680000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.702396560000000, 0.827078290000000, 0.900205320000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.297603440000000, 0.327078290000000, 0.599794680000000 ] mass: 69.723000 - symbol: I # 9 coordinates: [ 0.060559050000000, 0.177935030000000, 0.688632880000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.312163890000000, 0.327448440000000, 0.944431340000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.812605780000000, 0.347670070000000, 0.432496330000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.312163890000000, 0.172551560000000, 0.444431340000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.687836110000000, 0.827448440000000, 0.555568660000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.571925850000000, 0.183648100000000, 0.195896370000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.428074150000000, 0.683648100000000, 0.304103630000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.428074150000000, 0.816351900000000, 0.804103630000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.187394220000000, 0.652329930000000, 0.567503670000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.812605780000000, 0.152329930000000, 0.932496330000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.571925850000000, 0.316351900000000, 0.695896370000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.060559050000000, 0.322064970000000, 0.188632880000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.939440950000000, 0.822064970000000, 0.311367120000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.187394220000000, 0.847670070000000, 0.067503670000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.687836110000000, 0.672551560000000, 0.055568660000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.939440950000000, 0.677935030000000, 0.811367120000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.125430193353342, 0.000000000000000, 0.006153074607317 ] # a* - [ 0.000000000000000, 0.135654159498311, 0.000000000000000 ] # b* - [ 0.000006047904167, 0.000000000000000, 0.068529704401627 ] # c*unit_cell: lattice: - [ 7.972596570000000, 0.000000000000000, -0.000703600000000 ] # a - [ 0.000000000000000, 7.371686970000000, 0.000000000000000 ] # b - [ -0.715835300000000, 0.000000000000000, 14.592275539999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.854776680000000, 0.507087830000000, 0.620677460000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.145223320000000, 0.007087830000000, 0.879322540000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.854776680000000, 0.992912170000000, 0.120677460000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.145223320000000, 0.492912170000000, 0.379322540000000 ] mass: 6.941000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.702396560000000, 0.672921710000000, 0.400205320000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.297603440000000, 0.172921710000000, 0.099794680000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.702396560000000, 0.827078290000000, 0.900205320000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.297603440000000, 0.327078290000000, 0.599794680000000 ] mass: 69.723000 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.060559050000000, 0.177935030000000, 0.688632880000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.312163890000000, 0.327448440000000, 0.944431340000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.812605780000000, 0.347670070000000, 0.432496330000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.312163890000000, 0.172551560000000, 0.444431340000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.687836110000000, 0.827448440000000, 0.555568660000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.571925850000000, 0.183648100000000, 0.195896370000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.428074150000000, 0.683648100000000, 0.304103630000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.428074150000000, 0.816351900000000, 0.804103630000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.187394220000000, 0.652329930000000, 0.567503670000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.812605780000000, 0.152329930000000, 0.932496330000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.571925850000000, 0.316351900000000, 0.695896370000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.060559050000000, 0.322064970000000, 0.188632880000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.939440950000000, 0.822064970000000, 0.311367120000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.187394220000000, 0.847670070000000, 0.067503670000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.687836110000000, 0.672551560000000, 0.055568660000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.939440950000000, 0.677935030000000, 0.811367120000000 ] mass: 126.904470 reduced_to: 24supercell: lattice: - [ 15.945193140000001, 0.000000000000000, -0.001407200000000 ] # a - [ 0.000000000000000, 14.743373940000000, 0.000000000000000 ] # b - [ -0.715835300000000, 0.000000000000000, 14.592275539999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.427388340000000, 0.253543915000000, 0.620677460000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.927388340000000, 0.253543915000000, 0.620677460000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.427388340000000, 0.753543915000000, 0.620677460000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.927388340000000, 0.753543915000000, 0.620677460000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.072611660000000, 0.003543915000000, 0.879322540000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.572611660000000, 0.003543915000000, 0.879322540000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.072611660000000, 0.503543915000000, 0.879322540000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.572611660000000, 0.503543915000000, 0.879322540000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.427388340000000, 0.496456085000000, 0.120677460000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.927388340000000, 0.496456085000000, 0.120677460000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.427388340000000, 0.996456085000000, 0.120677460000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.927388340000000, 0.996456085000000, 0.120677460000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.072611660000000, 0.246456085000000, 0.379322540000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.572611660000000, 0.246456085000000, 0.379322540000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.072611660000000, 0.746456085000000, 0.379322540000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.572611660000000, 0.746456085000000, 0.379322540000000 ] mass: 6.941000 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.351198280000000, 0.336460855000000, 0.400205320000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.851198280000000, 0.336460855000000, 0.400205320000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.351198280000000, 0.836460855000000, 0.400205320000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.851198280000000, 0.836460855000000, 0.400205320000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.148801720000000, 0.086460855000000, 0.099794680000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.648801720000000, 0.086460855000000, 0.099794680000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.148801720000000, 0.586460855000000, 0.099794680000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.648801720000000, 0.586460855000000, 0.099794680000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 25 coordinates: [ 0.351198280000000, 0.413539145000000, 0.900205320000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.851198280000000, 0.413539145000000, 0.900205320000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.351198280000000, 0.913539145000000, 0.900205320000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.851198280000000, 0.913539145000000, 0.900205320000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.148801720000000, 0.163539145000000, 0.599794680000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.648801720000000, 0.163539145000000, 0.599794680000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.148801720000000, 0.663539145000000, 0.599794680000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 32 coordinates: [ 0.648801720000000, 0.663539145000000, 0.599794680000000 ] mass: 69.723000 reduced_to: 29 - symbol: I # 33 coordinates: [ 0.030279525000000, 0.088967515000000, 0.688632880000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.530279525000000, 0.088967515000000, 0.688632880000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.030279525000000, 0.588967515000000, 0.688632880000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.530279525000000, 0.588967515000000, 0.688632880000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.156081945000000, 0.163724220000000, 0.944431340000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.656081945000000, 0.163724220000000, 0.944431340000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.156081945000000, 0.663724220000000, 0.944431340000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.656081945000000, 0.663724220000000, 0.944431340000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.406302890000000, 0.173835035000000, 0.432496330000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.906302890000000, 0.173835035000000, 0.432496330000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.406302890000000, 0.673835035000000, 0.432496330000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.906302890000000, 0.673835035000000, 0.432496330000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.156081945000000, 0.086275780000000, 0.444431340000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.656081945000000, 0.086275780000000, 0.444431340000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.156081945000000, 0.586275780000000, 0.444431340000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.656081945000000, 0.586275780000000, 0.444431340000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.343918055000000, 0.413724220000000, 0.555568660000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.843918055000000, 0.413724220000000, 0.555568660000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.343918055000000, 0.913724220000000, 0.555568660000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.843918055000000, 0.913724220000000, 0.555568660000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.285962925000000, 0.091824050000000, 0.195896370000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.785962925000000, 0.091824050000000, 0.195896370000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.285962925000000, 0.591824050000000, 0.195896370000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.785962925000000, 0.591824050000000, 0.195896370000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.214037075000000, 0.341824050000000, 0.304103630000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.714037075000000, 0.341824050000000, 0.304103630000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.214037075000000, 0.841824050000000, 0.304103630000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.714037075000000, 0.841824050000000, 0.304103630000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.214037075000000, 0.408175950000000, 0.804103630000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.714037075000000, 0.408175950000000, 0.804103630000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.214037075000000, 0.908175950000000, 0.804103630000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.714037075000000, 0.908175950000000, 0.804103630000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.093697110000000, 0.326164965000000, 0.567503670000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.593697110000000, 0.326164965000000, 0.567503670000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.093697110000000, 0.826164965000000, 0.567503670000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.593697110000000, 0.826164965000000, 0.567503670000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.406302890000000, 0.076164965000000, 0.932496330000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.906302890000000, 0.076164965000000, 0.932496330000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.406302890000000, 0.576164965000000, 0.932496330000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.906302890000000, 0.576164965000000, 0.932496330000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.285962925000000, 0.158175950000000, 0.695896370000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.785962925000000, 0.158175950000000, 0.695896370000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.285962925000000, 0.658175950000000, 0.695896370000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.785962925000000, 0.658175950000000, 0.695896370000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.030279525000000, 0.161032485000000, 0.188632880000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.530279525000000, 0.161032485000000, 0.188632880000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.030279525000000, 0.661032485000000, 0.188632880000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.530279525000000, 0.661032485000000, 0.188632880000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.469720475000000, 0.411032485000000, 0.311367120000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.969720475000000, 0.411032485000000, 0.311367120000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.469720475000000, 0.911032485000000, 0.311367120000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.969720475000000, 0.911032485000000, 0.311367120000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.093697110000000, 0.423835035000000, 0.067503670000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.593697110000000, 0.423835035000000, 0.067503670000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.093697110000000, 0.923835035000000, 0.067503670000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.593697110000000, 0.923835035000000, 0.067503670000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.343918055000000, 0.336275780000000, 0.055568660000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.843918055000000, 0.336275780000000, 0.055568660000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.343918055000000, 0.836275780000000, 0.055568660000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.843918055000000, 0.836275780000000, 0.055568660000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.469720475000000, 0.338967515000000, 0.811367120000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 94 coordinates: [ 0.969720475000000, 0.338967515000000, 0.811367120000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 95 coordinates: [ 0.469720475000000, 0.838967515000000, 0.811367120000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 96 coordinates: [ 0.969720475000000, 0.838967515000000, 0.811367120000000 ] mass: 126.904470 reduced_to: 93born_effective_charge:- # 1 (Li) - [ 1.379512850000000, 0.016949660000000, -0.096741730000000 ] - [ -0.062664480000000, 1.055893450000000, -0.007994910000000 ] - [ 0.170057430000000, -0.019873110000000, 1.390262930000000 ]- # 2 (Li) - [ 1.379512850000000, -0.016949660000000, -0.096741730000000 ] - [ 0.062664480000000, 1.055893450000000, 0.007994910000000 ] - [ 0.170057430000000, 0.019873110000000, 1.390262930000000 ]- # 3 (Li) - [ 1.379512850000000, -0.016949660000000, -0.096741730000000 ] - [ 0.062664480000000, 1.055893450000000, 0.007994910000000 ] - [ 0.170057430000000, 0.019873110000000, 1.390262930000000 ]- # 4 (Li) - [ 1.379512850000000, 0.016949660000000, -0.096741730000000 ] - [ -0.062664480000000, 1.055893450000000, -0.007994910000000 ] - [ 0.170057430000000, -0.019873110000000, 1.390262930000000 ]- # 5 (Ga) - [ 2.619152010000000, -0.022742470000000, 0.152975300000000 ] - [ -0.051833840000000, 2.110269210000000, -0.067228950000000 ] - [ -0.100017790000000, -0.024034220000000, 2.421025620000000 ]- # 6 (Ga) - [ 2.619152010000000, 0.022742470000000, 0.152975300000000 ] - [ 0.051833840000000, 2.110269210000000, 0.067228950000000 ] - [ -0.100017790000000, 0.024034220000000, 2.421025620000000 ]- # 7 (Ga) - [ 2.619152010000000, 0.022742470000000, 0.152975300000000 ] - [ 0.051833840000000, 2.110269210000000, 0.067228950000000 ] - [ -0.100017790000000, 0.024034220000000, 2.421025620000000 ]- # 8 (Ga) - [ 2.619152010000000, -0.022742470000000, 0.152975300000000 ] - [ -0.051833840000000, 2.110269210000000, -0.067228950000000 ] - [ -0.100017790000000, -0.024034220000000, 2.421025620000000 ]- # 9 (I) - [ -1.251750390000000, -0.129713720000000, 0.329139400000000 ] - [ -0.143336270000000, -0.883636720000000, 0.450416280000000 ] - [ 0.326290040000000, 0.440251870000000, -1.014237960000000 ]- # 10 (I) - [ -0.491877590000000, -0.117828800000000, 0.047658080000000 ] - [ -0.143826300000000, -0.690825800000000, 0.242716340000000 ] - [ -0.055884410000000, 0.279264700000000, -1.238800920000000 ]- # 11 (I) - [ -0.743797970000000, 0.202182970000000, -0.051342850000000 ] - [ 0.344270590000000, -1.150233020000000, 0.107962280000000 ] - [ -0.042090540000000, 0.042863340000000, -0.872747140000000 ]- # 12 (I) - [ -0.491877590000000, 0.117828800000000, 0.047658080000000 ] - [ 0.143826300000000, -0.690825800000000, -0.242716340000000 ] - [ -0.055884410000000, -0.279264700000000, -1.238800920000000 ]- # 13 (I) - [ -0.491877590000000, 0.117828800000000, 0.047658080000000 ] - [ 0.143826300000000, -0.690825800000000, -0.242716340000000 ] - [ -0.055884410000000, -0.279264700000000, -1.238800920000000 ]- # 14 (I) - [ -1.511238910000000, 0.155454070000000, -0.381688190000000 ] - [ 0.115217840000000, -0.441467110000000, -0.008228080000000 ] - [ -0.298354720000000, -0.015646100000000, -0.685502540000000 ]- # 15 (I) - [ -1.511238910000001, -0.155454070000000, -0.381688190000000 ] - [ -0.115217840000000, -0.441467110000000, 0.008228080000000 ] - [ -0.298354720000000, 0.015646100000000, -0.685502540000000 ]- # 16 (I) - [ -1.511238910000001, 0.155454070000000, -0.381688190000000 ] - [ 0.115217840000000, -0.441467110000000, -0.008228080000000 ] - [ -0.298354720000000, -0.015646100000000, -0.685502540000000 ]- # 17 (I) - [ -0.743797970000000, 0.202182970000000, -0.051342850000000 ] - [ 0.344270590000000, -1.150233020000000, 0.107962280000000 ] - [ -0.042090540000000, 0.042863340000000, -0.872747140000000 ]- # 18 (I) - [ -0.743797970000000, -0.202182970000000, -0.051342850000000 ] - [ -0.344270590000000, -1.150233020000000, -0.107962280000000 ] - [ -0.042090540000000, -0.042863340000000, -0.872747140000000 ]- # 19 (I) - [ -1.511238910000001, -0.155454070000000, -0.381688190000000 ] - [ -0.115217840000000, -0.441467110000000, 0.008228080000000 ] - [ -0.298354720000000, 0.015646100000000, -0.685502540000000 ]- # 20 (I) - [ -1.251750390000000, 0.129713720000000, 0.329139400000000 ] - [ 0.143336270000000, -0.883636720000000, -0.450416280000000 ] - [ 0.326290040000000, -0.440251870000000, -1.014237960000000 ]- # 21 (I) - [ -1.251750390000000, -0.129713720000000, 0.329139400000000 ] - [ -0.143336270000000, -0.883636720000000, 0.450416280000000 ] - [ 0.326290040000000, 0.440251870000000, -1.014237960000000 ]- # 22 (I) - [ -0.743797970000000, -0.202182970000000, -0.051342850000000 ] - [ -0.344270590000000, -1.150233020000000, -0.107962280000000 ] - [ -0.042090540000000, -0.042863340000000, -0.872747140000000 ]- # 23 (I) - [ -0.491877590000000, -0.117828800000000, 0.047658080000000 ] - [ -0.143826300000000, -0.690825800000000, 0.242716340000000 ] - [ -0.055884410000000, 0.279264700000000, -1.238800920000000 ]- # 24 (I) - [ -1.251750390000000, 0.129713720000000, 0.329139400000000 ] - [ 0.143336270000000, -0.883636720000000, -0.450416280000000 ] - [ 0.326290040000000, -0.440251870000000, -1.014237960000000 ]dielectric_constant: - [ 4.630828760000000, 0.000000000000000, 0.053778660000000 ] - [ 0.000000000000000, 4.188785990000000, 0.000000000000000 ] - [ 0.053783360000000, 0.000000000000000, 4.554141210000000 ]displacements:- atom: 1 displacement: [ 0.0099999999610577, 0.0000000000000000, -0.0000008825230163 ] forces: - [ -0.0113137700000000, 0.0017489200000000, 0.0005149500000000 ] - [ -0.0000609400000000, 0.0008438500000000, 0.0004219600000000 ] - [ -0.0008348100000000, 0.0008825100000000, 0.0003653100000000 ] - [ -0.0004942000000000, 0.0008683600000000, 0.0004759500000000 ] - [ 0.0007773800000000, 0.0009871700000000, -0.0006148400000000 ] - [ 0.0005888500000000, 0.0006316700000000, 0.0002150400000000 ] - [ 0.0007775200000000, 0.0008633800000000, -0.0004877500000000 ] - [ 0.0005875100000000, 0.0008804100000000, -0.0004111300000000 ] - 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