# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1cb331ee-921f-48af-9082-0505616734d7/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 Li2MgCl4 / Imma (74) / materials id 38684](https://mdr.nims.go.jp/datasets/5667838c-d3f0-420c-b24d-08244f3ed45f) ## 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: "Imma" number: 74 Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.681663340000000, 3.628529795000000, 5.177037775000000 ] # a - [ 3.681663340000000, -3.628529795000000, 5.177037775000000 ] # b - [ 3.681663340000000, 3.628529795000000, -5.177037775000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.235373860000000, 0.248152910000000, 0.987220950000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.760931960000000, 0.248152910000000, 0.512779050000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.762595160000000, 0.247251720000000, 0.984656560000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.762595160000000, 0.777938600000000, 0.515343440000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.237404840000000, 0.222061400000000, 0.484656560000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.237404840000000, 0.752748280000000, 0.015343440000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.239068040000000, 0.751847090000000, 0.487220950000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.764626140000000, 0.751847090000000, 0.012779050000000 ] mass: 35.453000 - symbol: Li # 9 coordinates: [ 0.639898920000000, 0.389898920000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.360101080000000, 0.610101080000000, 0.750000000000000 ] mass: 6.941000 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: Mg # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.137796856646729, 0.096580326768043 ] # a* - [ 0.135808180657822, 0.000000000000000, 0.096580326768043 ] # b* - [ 0.135808180657822, 0.137796856646729, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.363326680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.257059590000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.354075549999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.487220950000000, 0.748152910000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.012779050000000, 0.748152910000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.734656560000000, 0.250000000000000, 0.512595160000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.265343440000000, 0.250000000000000, 0.512595160000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.734656560000000, 0.750000000000000, 0.487404840000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.265343440000000, 0.750000000000000, 0.487404840000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.987220950000000, 0.251847090000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.512779050000000, 0.251847090000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.000000000000000, 0.987220950000000, 0.248152910000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 10 coordinates: [ 0.000000000000000, 0.512779050000000, 0.248152910000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 11 coordinates: [ 0.234656560000000, 0.750000000000000, 0.012595160000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 12 coordinates: [ 0.765343440000000, 0.750000000000000, 0.012595160000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 13 coordinates: [ 0.234656560000000, 0.250000000000000, 0.987404840000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 14 coordinates: [ 0.765343440000000, 0.250000000000000, 0.987404840000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 15 coordinates: [ 0.000000000000000, 0.487220950000000, 0.751847090000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.012779050000000, 0.751847090000000 ] mass: 35.453000 reduced_to: 8 - symbol: Li # 17 coordinates: [ 0.500000000000000, 0.750000000000000, 0.889898920000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.250000000000000, 0.110101080000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.389898920000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.000000000000000, 0.750000000000000, 0.610101080000000 ] mass: 6.941000 reduced_to: 20 - symbol: Mg # 25 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 26 - symbol: Mg # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 28 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 26supercell: lattice: - [ 14.726653360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.514119180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.354075549999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.250000000000000, 0.243610475000000, 0.748152910000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.750000000000000, 0.243610475000000, 0.748152910000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.250000000000000, 0.743610475000000, 0.748152910000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.750000000000000, 0.743610475000000, 0.748152910000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.250000000000000, 0.006389525000000, 0.748152910000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.750000000000000, 0.006389525000000, 0.748152910000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.250000000000000, 0.506389525000000, 0.748152910000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.750000000000000, 0.506389525000000, 0.748152910000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 9 coordinates: [ 0.367328280000000, 0.125000000000000, 0.512595160000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.867328280000000, 0.125000000000000, 0.512595160000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.367328280000000, 0.625000000000000, 0.512595160000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.867328280000000, 0.625000000000000, 0.512595160000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.132671720000000, 0.125000000000000, 0.512595160000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.632671720000000, 0.125000000000000, 0.512595160000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.132671720000000, 0.625000000000000, 0.512595160000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.632671720000000, 0.625000000000000, 0.512595160000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.367328280000000, 0.375000000000000, 0.487404840000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.867328280000000, 0.375000000000000, 0.487404840000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.367328280000000, 0.875000000000000, 0.487404840000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.867328280000000, 0.875000000000000, 0.487404840000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.132671720000000, 0.375000000000000, 0.487404840000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.632671720000000, 0.375000000000000, 0.487404840000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.132671720000000, 0.875000000000000, 0.487404840000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 24 coordinates: [ 0.632671720000000, 0.875000000000000, 0.487404840000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 25 coordinates: [ 0.250000000000000, 0.493610475000000, 0.251847090000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.750000000000000, 0.493610475000000, 0.251847090000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.250000000000000, 0.993610475000000, 0.251847090000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.750000000000000, 0.993610475000000, 0.251847090000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.250000000000000, 0.256389525000000, 0.251847090000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.750000000000000, 0.256389525000000, 0.251847090000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.250000000000000, 0.756389525000000, 0.251847090000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 32 coordinates: [ 0.750000000000000, 0.756389525000000, 0.251847090000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.000000000000000, 0.493610475000000, 0.248152910000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 34 coordinates: [ 0.500000000000000, 0.493610475000000, 0.248152910000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 35 coordinates: [ 0.000000000000000, 0.993610475000000, 0.248152910000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 36 coordinates: [ 0.500000000000000, 0.993610475000000, 0.248152910000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 37 coordinates: [ 0.000000000000000, 0.256389525000000, 0.248152910000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 38 coordinates: [ 0.500000000000000, 0.256389525000000, 0.248152910000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 39 coordinates: [ 0.000000000000000, 0.756389525000000, 0.248152910000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 40 coordinates: [ 0.500000000000000, 0.756389525000000, 0.248152910000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 41 coordinates: [ 0.117328280000000, 0.375000000000000, 0.012595160000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 42 coordinates: [ 0.617328280000000, 0.375000000000000, 0.012595160000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 43 coordinates: [ 0.117328280000000, 0.875000000000000, 0.012595160000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 44 coordinates: [ 0.617328280000000, 0.875000000000000, 0.012595160000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 45 coordinates: [ 0.382671720000000, 0.375000000000000, 0.012595160000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 46 coordinates: [ 0.882671720000000, 0.375000000000000, 0.012595160000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 47 coordinates: [ 0.382671720000000, 0.875000000000000, 0.012595160000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 48 coordinates: [ 0.882671720000000, 0.875000000000000, 0.012595160000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 49 coordinates: [ 0.117328280000000, 0.125000000000000, 0.987404840000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 50 coordinates: [ 0.617328280000000, 0.125000000000000, 0.987404840000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 51 coordinates: [ 0.117328280000000, 0.625000000000000, 0.987404840000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 52 coordinates: [ 0.617328280000000, 0.625000000000000, 0.987404840000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 53 coordinates: [ 0.382671720000000, 0.125000000000000, 0.987404840000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 54 coordinates: [ 0.882671720000000, 0.125000000000000, 0.987404840000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 55 coordinates: [ 0.382671720000000, 0.625000000000000, 0.987404840000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 56 coordinates: [ 0.882671720000000, 0.625000000000000, 0.987404840000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 57 coordinates: [ 0.000000000000000, 0.243610475000000, 0.751847090000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 58 coordinates: [ 0.500000000000000, 0.243610475000000, 0.751847090000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 59 coordinates: [ 0.000000000000000, 0.743610475000000, 0.751847090000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 60 coordinates: [ 0.500000000000000, 0.743610475000000, 0.751847090000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 61 coordinates: [ 0.000000000000000, 0.006389525000000, 0.751847090000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 62 coordinates: [ 0.500000000000000, 0.006389525000000, 0.751847090000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 63 coordinates: [ 0.000000000000000, 0.506389525000000, 0.751847090000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 64 coordinates: [ 0.500000000000000, 0.506389525000000, 0.751847090000000 ] mass: 35.453000 reduced_to: 29 - symbol: Li # 65 coordinates: [ 0.250000000000000, 0.375000000000000, 0.889898920000000 ] mass: 6.941000 reduced_to: 65 - symbol: Li # 66 coordinates: [ 0.750000000000000, 0.375000000000000, 0.889898920000000 ] mass: 6.941000 reduced_to: 65 - symbol: Li # 67 coordinates: [ 0.250000000000000, 0.875000000000000, 0.889898920000000 ] mass: 6.941000 reduced_to: 65 - symbol: Li # 68 coordinates: [ 0.750000000000000, 0.875000000000000, 0.889898920000000 ] mass: 6.941000 reduced_to: 65 - symbol: Li # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 69 - symbol: Li # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 69 - symbol: Li # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 69 - symbol: Li # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 69 - symbol: Li # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 74 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 77 coordinates: [ 0.250000000000000, 0.125000000000000, 0.110101080000000 ] mass: 6.941000 reduced_to: 77 - symbol: Li # 78 coordinates: [ 0.750000000000000, 0.125000000000000, 0.110101080000000 ] mass: 6.941000 reduced_to: 77 - symbol: Li # 79 coordinates: [ 0.250000000000000, 0.625000000000000, 0.110101080000000 ] mass: 6.941000 reduced_to: 77 - symbol: Li # 80 coordinates: [ 0.750000000000000, 0.625000000000000, 0.110101080000000 ] mass: 6.941000 reduced_to: 77 - symbol: Li # 81 coordinates: [ 0.000000000000000, 0.125000000000000, 0.389898920000000 ] mass: 6.941000 reduced_to: 65 - symbol: Li # 82 coordinates: [ 0.500000000000000, 0.125000000000000, 0.389898920000000 ] mass: 6.941000 reduced_to: 65 - symbol: Li # 83 coordinates: [ 0.000000000000000, 0.625000000000000, 0.389898920000000 ] mass: 6.941000 reduced_to: 65 - symbol: Li # 84 coordinates: [ 0.500000000000000, 0.625000000000000, 0.389898920000000 ] mass: 6.941000 reduced_to: 65 - symbol: Li # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 69 - symbol: Li # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 69 - symbol: Li # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 69 - symbol: Li # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 69 - symbol: Li # 89 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 90 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 93 coordinates: [ 0.000000000000000, 0.375000000000000, 0.610101080000000 ] mass: 6.941000 reduced_to: 77 - symbol: Li # 94 coordinates: [ 0.500000000000000, 0.375000000000000, 0.610101080000000 ] mass: 6.941000 reduced_to: 77 - symbol: Li # 95 coordinates: [ 0.000000000000000, 0.875000000000000, 0.610101080000000 ] mass: 6.941000 reduced_to: 77 - symbol: Li # 96 coordinates: [ 0.500000000000000, 0.875000000000000, 0.610101080000000 ] mass: 6.941000 reduced_to: 77 - symbol: Mg # 97 coordinates: [ 0.375000000000000, 0.125000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 98 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 99 coordinates: [ 0.375000000000000, 0.625000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 100 coordinates: [ 0.875000000000000, 0.625000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 101 coordinates: [ 0.375000000000000, 0.375000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 101 - symbol: Mg # 102 coordinates: [ 0.875000000000000, 0.375000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 101 - symbol: Mg # 103 coordinates: [ 0.375000000000000, 0.875000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 101 - symbol: Mg # 104 coordinates: [ 0.875000000000000, 0.875000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 101 - symbol: Mg # 105 coordinates: [ 0.125000000000000, 0.375000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 106 coordinates: [ 0.625000000000000, 0.375000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 107 coordinates: [ 0.125000000000000, 0.875000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 108 coordinates: [ 0.625000000000000, 0.875000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 97 - symbol: Mg # 109 coordinates: [ 0.125000000000000, 0.125000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 101 - symbol: Mg # 110 coordinates: [ 0.625000000000000, 0.125000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 101 - symbol: Mg # 111 coordinates: [ 0.125000000000000, 0.625000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 101 - symbol: Mg # 112 coordinates: [ 0.625000000000000, 0.625000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 101born_effective_charge:- # 1 (Cl) - [ -1.125106300000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.185642750000000, -0.129822350000000 ] - [ -0.000000000000000, -0.128327740000000, -0.936042720000000 ]- # 2 (Cl) - [ -1.125106300000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.185642750000000, 0.129822350000000 ] - [ 0.000000000000000, 0.128327740000000, -0.936042720000000 ]- # 3 (Cl) - [ -1.107509580000000, 0.000000000000000, 0.095733380000000 ] - [ 0.000000000000000, -0.890061660000000, -0.000000000000000 ] - [ 0.097743480000000, -0.000000000000000, -1.212983320000000 ]- # 4 (Cl) - [ -1.107509580000000, 0.000000000000000, -0.095733380000000 ] - [ 0.000000000000000, -0.890061660000000, 0.000000000000000 ] - [ -0.097743480000000, 0.000000000000000, -1.212983320000000 ]- # 5 (Cl) - [ -1.107509580000000, 0.000000000000000, -0.095733380000000 ] - [ 0.000000000000000, -0.890061660000000, 0.000000000000000 ] - [ -0.097743480000000, 0.000000000000000, -1.212983320000000 ]- # 6 (Cl) - 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