# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ac7c328d-4abe-41b8-bb7a-64e7c813e076/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 LiGaS2 / Pna2_1 (33) / materials id 3647](https://mdr.nims.go.jp/datasets/e265fc81-ccac-4ea3-9774-a6bc67c18b0c) ## 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: - [ 6.498098320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.840686300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.207324810000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.585453180000000, 0.121821360000000, 0.617902630000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.914546820000000, 0.621821360000000, 0.117902630000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.085453180000000, 0.378178640000000, 0.617902630000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.414546820000000, 0.878178640000000, 0.117902630000000 ] mass: 6.941000 - symbol: S # 5 coordinates: [ 0.066550970000000, 0.882384940000000, 0.989852120000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.566550970000000, 0.617615060000000, 0.989852120000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.933449030000000, 0.117615060000000, 0.489852120000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.433449030000000, 0.382384940000000, 0.489852120000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.906615970000000, 0.635546220000000, 0.506368150000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.093384030000000, 0.364453780000000, 0.006368150000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.593384030000000, 0.135546220000000, 0.006368150000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.406615970000000, 0.864453780000000, 0.506368150000000 ] mass: 32.065000 - symbol: Ga # 13 coordinates: [ 0.573502500000000, 0.625910170000000, 0.622087110000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.426497500000000, 0.374089830000000, 0.122087110000000 ] mass: 69.723000 - symbol: Ga # 15 coordinates: [ 0.926497500000000, 0.125910170000000, 0.122087110000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.073502500000000, 0.874089830000000, 0.622087110000000 ] mass: 69.723000 reciprocal_lattice: # without 2pi - [ 0.153891177195977, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.127539855790430, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.161099995667860 ] # c*unit_cell: lattice: - [ 6.498098320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.840686300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.207324810000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.585453180000000, 0.121821360000000, 0.617902630000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.914546820000000, 0.621821360000000, 0.117902630000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.085453180000000, 0.378178640000000, 0.617902630000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.414546820000000, 0.878178640000000, 0.117902630000000 ] mass: 6.941000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.066550970000000, 0.882384940000000, 0.989852120000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.566550970000000, 0.617615060000000, 0.989852120000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.933449030000000, 0.117615060000000, 0.489852120000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.433449030000000, 0.382384940000000, 0.489852120000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.906615970000000, 0.635546220000000, 0.506368150000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.093384030000000, 0.364453780000000, 0.006368150000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.593384030000000, 0.135546220000000, 0.006368150000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.406615970000000, 0.864453780000000, 0.506368150000000 ] mass: 32.065000 reduced_to: 12 - symbol: Ga # 13 coordinates: [ 0.573502500000000, 0.625910170000000, 0.622087110000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.426497500000000, 0.374089830000000, 0.122087110000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.926497500000000, 0.125910170000000, 0.122087110000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.073502500000000, 0.874089830000000, 0.622087110000000 ] mass: 69.723000 reduced_to: 16supercell: lattice: - [ 12.996196640000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.681372600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.414649620000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.292726590000000, 0.060910680000000, 0.308951315000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.792726590000000, 0.060910680000000, 0.308951315000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.292726590000000, 0.560910680000000, 0.308951315000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.792726590000000, 0.560910680000000, 0.308951315000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.292726590000000, 0.060910680000000, 0.808951315000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.792726590000000, 0.060910680000000, 0.808951315000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.292726590000000, 0.560910680000000, 0.808951315000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.792726590000000, 0.560910680000000, 0.808951315000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.457273410000000, 0.310910680000000, 0.058951315000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.957273410000000, 0.310910680000000, 0.058951315000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.457273410000000, 0.810910680000000, 0.058951315000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.957273410000000, 0.810910680000000, 0.058951315000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.457273410000000, 0.310910680000000, 0.558951315000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.957273410000000, 0.310910680000000, 0.558951315000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.457273410000000, 0.810910680000000, 0.558951315000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.957273410000000, 0.810910680000000, 0.558951315000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.042726590000000, 0.189089320000000, 0.308951315000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.542726590000000, 0.189089320000000, 0.308951315000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.042726590000000, 0.689089320000000, 0.308951315000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.542726590000000, 0.689089320000000, 0.308951315000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.042726590000000, 0.189089320000000, 0.808951315000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.542726590000000, 0.189089320000000, 0.808951315000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.042726590000000, 0.689089320000000, 0.808951315000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.542726590000000, 0.689089320000000, 0.808951315000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.207273410000000, 0.439089320000000, 0.058951315000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.707273410000000, 0.439089320000000, 0.058951315000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.207273410000000, 0.939089320000000, 0.058951315000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.707273410000000, 0.939089320000000, 0.058951315000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.207273410000000, 0.439089320000000, 0.558951315000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.707273410000000, 0.439089320000000, 0.558951315000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.207273410000000, 0.939089320000000, 0.558951315000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.707273410000000, 0.939089320000000, 0.558951315000000 ] mass: 6.941000 reduced_to: 25 - symbol: S # 33 coordinates: [ 0.033275485000000, 0.441192470000000, 0.494926060000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.533275485000000, 0.441192470000000, 0.494926060000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.033275485000000, 0.941192470000000, 0.494926060000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.533275485000000, 0.941192470000000, 0.494926060000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.033275485000000, 0.441192470000000, 0.994926060000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 38 coordinates: [ 0.533275485000000, 0.441192470000000, 0.994926060000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 39 coordinates: [ 0.033275485000000, 0.941192470000000, 0.994926060000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 40 coordinates: [ 0.533275485000000, 0.941192470000000, 0.994926060000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 41 coordinates: [ 0.283275485000000, 0.308807530000000, 0.494926060000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.783275485000000, 0.308807530000000, 0.494926060000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.283275485000000, 0.808807530000000, 0.494926060000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.783275485000000, 0.808807530000000, 0.494926060000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.283275485000000, 0.308807530000000, 0.994926060000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 46 coordinates: [ 0.783275485000000, 0.308807530000000, 0.994926060000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 47 coordinates: [ 0.283275485000000, 0.808807530000000, 0.994926060000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 48 coordinates: [ 0.783275485000000, 0.808807530000000, 0.994926060000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 49 coordinates: [ 0.466724515000000, 0.058807530000000, 0.244926060000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.966724515000000, 0.058807530000000, 0.244926060000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.466724515000000, 0.558807530000000, 0.244926060000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.966724515000000, 0.558807530000000, 0.244926060000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.466724515000000, 0.058807530000000, 0.744926060000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.966724515000000, 0.058807530000000, 0.744926060000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.466724515000000, 0.558807530000000, 0.744926060000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 56 coordinates: [ 0.966724515000000, 0.558807530000000, 0.744926060000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 57 coordinates: [ 0.216724515000000, 0.191192470000000, 0.244926060000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.716724515000000, 0.191192470000000, 0.244926060000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.216724515000000, 0.691192470000000, 0.244926060000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.716724515000000, 0.691192470000000, 0.244926060000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.216724515000000, 0.191192470000000, 0.744926060000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 62 coordinates: [ 0.716724515000000, 0.191192470000000, 0.744926060000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.216724515000000, 0.691192470000000, 0.744926060000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.716724515000000, 0.691192470000000, 0.744926060000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 65 coordinates: [ 0.453307985000000, 0.317773110000000, 0.253184075000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.953307985000000, 0.317773110000000, 0.253184075000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.453307985000000, 0.817773110000000, 0.253184075000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.953307985000000, 0.817773110000000, 0.253184075000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.453307985000000, 0.317773110000000, 0.753184075000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 70 coordinates: [ 0.953307985000000, 0.317773110000000, 0.753184075000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 71 coordinates: [ 0.453307985000000, 0.817773110000000, 0.753184075000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 72 coordinates: [ 0.953307985000000, 0.817773110000000, 0.753184075000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 73 coordinates: [ 0.046692015000000, 0.182226890000000, 0.003184075000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.546692015000000, 0.182226890000000, 0.003184075000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.046692015000000, 0.682226890000000, 0.003184075000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.546692015000000, 0.682226890000000, 0.003184075000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.046692015000000, 0.182226890000000, 0.503184075000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.546692015000000, 0.182226890000000, 0.503184075000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.046692015000000, 0.682226890000000, 0.503184075000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.546692015000000, 0.682226890000000, 0.503184075000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.296692015000000, 0.067773110000000, 0.003184075000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.796692015000000, 0.067773110000000, 0.003184075000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.296692015000000, 0.567773110000000, 0.003184075000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.796692015000000, 0.567773110000000, 0.003184075000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.296692015000000, 0.067773110000000, 0.503184075000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 86 coordinates: [ 0.796692015000000, 0.067773110000000, 0.503184075000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 87 coordinates: [ 0.296692015000000, 0.567773110000000, 0.503184075000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 88 coordinates: [ 0.796692015000000, 0.567773110000000, 0.503184075000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 89 coordinates: [ 0.203307985000000, 0.432226890000000, 0.253184075000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.703307985000000, 0.432226890000000, 0.253184075000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.203307985000000, 0.932226890000000, 0.253184075000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.703307985000000, 0.932226890000000, 0.253184075000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.203307985000000, 0.432226890000000, 0.753184075000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 94 coordinates: [ 0.703307985000000, 0.432226890000000, 0.753184075000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 95 coordinates: [ 0.203307985000000, 0.932226890000000, 0.753184075000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 96 coordinates: [ 0.703307985000000, 0.932226890000000, 0.753184075000000 ] mass: 32.065000 reduced_to: 89 - symbol: Ga # 97 coordinates: [ 0.286751250000000, 0.312955085000000, 0.311043555000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 98 coordinates: [ 0.786751250000000, 0.312955085000000, 0.311043555000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 99 coordinates: [ 0.286751250000000, 0.812955085000000, 0.311043555000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 100 coordinates: [ 0.786751250000000, 0.812955085000000, 0.311043555000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 101 coordinates: [ 0.286751250000000, 0.312955085000000, 0.811043555000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 102 coordinates: [ 0.786751250000000, 0.312955085000000, 0.811043555000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 103 coordinates: [ 0.286751250000000, 0.812955085000000, 0.811043555000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 104 coordinates: [ 0.786751250000000, 0.812955085000000, 0.811043555000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 105 coordinates: [ 0.213248750000000, 0.187044915000000, 0.061043555000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 106 coordinates: [ 0.713248750000000, 0.187044915000000, 0.061043555000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 107 coordinates: [ 0.213248750000000, 0.687044915000000, 0.061043555000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 108 coordinates: [ 0.713248750000000, 0.687044915000000, 0.061043555000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 109 coordinates: [ 0.213248750000000, 0.187044915000000, 0.561043555000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 110 coordinates: [ 0.713248750000000, 0.187044915000000, 0.561043555000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 111 coordinates: [ 0.213248750000000, 0.687044915000000, 0.561043555000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 112 coordinates: [ 0.713248750000000, 0.687044915000000, 0.561043555000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 113 coordinates: [ 0.463248750000000, 0.062955085000000, 0.061043555000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 114 coordinates: [ 0.963248750000000, 0.062955085000000, 0.061043555000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 115 coordinates: [ 0.463248750000000, 0.562955085000000, 0.061043555000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 116 coordinates: [ 0.963248750000000, 0.562955085000000, 0.061043555000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 117 coordinates: [ 0.463248750000000, 0.062955085000000, 0.561043555000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 118 coordinates: [ 0.963248750000000, 0.062955085000000, 0.561043555000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 119 coordinates: [ 0.463248750000000, 0.562955085000000, 0.561043555000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 120 coordinates: [ 0.963248750000000, 0.562955085000000, 0.561043555000000 ] mass: 69.723000 reduced_to: 113 - symbol: Ga # 121 coordinates: [ 0.036751250000000, 0.437044915000000, 0.311043555000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 122 coordinates: [ 0.536751250000000, 0.437044915000000, 0.311043555000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 123 coordinates: [ 0.036751250000000, 0.937044915000000, 0.311043555000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 124 coordinates: [ 0.536751250000000, 0.937044915000000, 0.311043555000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 125 coordinates: [ 0.036751250000000, 0.437044915000000, 0.811043555000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 126 coordinates: [ 0.536751250000000, 0.437044915000000, 0.811043555000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 127 coordinates: [ 0.036751250000000, 0.937044915000000, 0.811043555000000 ] mass: 69.723000 reduced_to: 121 - symbol: Ga # 128 coordinates: [ 0.536751250000000, 0.937044915000000, 0.811043555000000 ] mass: 69.723000 reduced_to: 121born_effective_charge:- # 1 (Li) - [ 0.942393800000000, 0.153218950000000, 0.041763910000000 ] - [ -0.043538750000000, 1.069444320000000, 0.100615560000000 ] - [ -0.080281970000000, -0.102480350000000, 1.035592580000000 ]- # 2 (Li) - [ 0.942393800000000, -0.153218950000000, -0.041763910000000 ] - [ 0.043538750000000, 1.069444320000000, 0.100615560000000 ] - [ 0.080281970000000, -0.102480350000000, 1.035592580000000 ]- # 3 (Li) - [ 0.942393800000000, -0.153218950000000, 0.041763910000000 ] - [ 0.043538750000000, 1.069444320000000, -0.100615560000000 ] - [ -0.080281970000000, 0.102480350000000, 1.035592580000000 ]- # 4 (Li) - [ 0.942393800000000, 0.153218950000000, -0.041763910000000 ] - [ -0.043538750000000, 1.069444320000000, -0.100615560000000 ] - [ 0.080281970000000, 0.102480350000000, 1.035592580000000 ]- # 5 (S) - [ -1.349475710000000, 0.063079840000000, 0.138274810000000 ] - [ 0.284059730000000, -1.796065650000000, -0.394404450000000 ] - [ 0.131211970000000, -0.393057970000000, -2.200531310000000 ]- # 6 (S) - [ -1.349475710000000, -0.063079840000000, 0.138274810000000 ] - [ -0.284059730000000, -1.796065650000000, 0.394404450000000 ] - [ 0.131211970000000, 0.393057970000000, -2.200531310000000 ]- # 7 (S) - [ -1.349475710000000, 0.063079840000000, -0.138274810000000 ] - [ 0.284059730000000, -1.796065650000000, 0.394404450000000 ] - [ -0.131211970000000, 0.393057970000000, -2.200531310000000 ]- # 8 (S) - [ -1.349475710000000, -0.063079840000000, -0.138274810000000 ] - [ -0.284059730000000, -1.796065650000000, -0.394404450000000 ] - [ -0.131211970000000, -0.393057970000000, -2.200531310000000 ]- # 9 (S) - [ -2.209391840000000, -0.334855910000000, 0.094033150000000 ] - [ -0.418645600000000, -1.738441920000000, -0.139079080000000 ] - [ 0.020555180000000, -0.125719320000000, -1.516049450000000 ]- # 10 (S) - [ -2.209391840000000, -0.334855910000000, -0.094033150000000 ] - [ -0.418645600000000, -1.738441920000000, 0.139079080000000 ] - [ -0.020555180000000, 0.125719320000000, -1.516049450000000 ]- # 11 (S) - [ -2.209391840000000, 0.334855910000000, -0.094033150000000 ] - [ 0.418645600000000, -1.738441920000000, -0.139079080000000 ] - [ -0.020555180000000, -0.125719320000000, -1.516049450000000 ]- # 12 (S) - [ -2.209391840000000, 0.334855910000000, 0.094033150000000 ] - [ 0.418645600000000, -1.738441920000000, 0.139079080000000 ] - [ 0.020555180000000, 0.125719320000000, -1.516049450000000 ]- # 13 (Ga) - [ 2.616473750000000, -0.482845600000000, -0.117241700000000 ] - [ 0.284184240000000, 2.465063260000000, -0.469472660000000 ] - 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