# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b59c3250-465c-4738-9f31-2087785dd2b9/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 LiAlTe2 / I-42d (122) / materials id 4586](https://mdr.nims.go.jp/datasets/345ec658-9b79-422a-8533-5f561361b506) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"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, 2 ]primitive_cell: lattice: - [ -3.170433415000000, 3.170433415000000, 5.875103090000000 ] # a - [ 3.170433415000000, -3.170433415000000, 5.875103090000000 ] # b - [ 3.170433415000000, 3.170433415000000, -5.875103090000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Te # 5 coordinates: [ 0.875000000000000, 0.890300160000000, 0.515300160000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.640300160000000, 0.125000000000000, 0.015300160000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.109699840000000, 0.625000000000000, 0.984699840000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.375000000000000, 0.359699840000000, 0.484699840000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.157707144276992, 0.085104889623307 ] # a* - [ 0.157707144276992, 0.000000000000000, 0.085104889623307 ] # b* - [ 0.157707144276992, 0.157707144276992, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.340866830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.340866830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.750206179999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Al # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 6 - symbol: Te # 9 coordinates: [ 0.265300160000000, 0.250000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.750000000000000, 0.265300160000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.250000000000000, 0.734699840000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.734699840000000, 0.750000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.765300160000000, 0.750000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 14 coordinates: [ 0.250000000000000, 0.765300160000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 15 coordinates: [ 0.750000000000000, 0.234699840000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 16 coordinates: [ 0.234699840000000, 0.250000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 12supercell: lattice: - [ 12.681733660000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.681733660000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.500412359999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Al # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 41 - symbol: Te # 65 coordinates: [ 0.132650080000000, 0.125000000000000, 0.312500000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.632650080000000, 0.125000000000000, 0.312500000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.132650080000000, 0.625000000000000, 0.312500000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.632650080000000, 0.625000000000000, 0.312500000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.132650080000000, 0.125000000000000, 0.812500000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 70 coordinates: [ 0.632650080000000, 0.125000000000000, 0.812500000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 71 coordinates: [ 0.132650080000000, 0.625000000000000, 0.812500000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 72 coordinates: [ 0.632650080000000, 0.625000000000000, 0.812500000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 73 coordinates: [ 0.375000000000000, 0.132650080000000, 0.187500000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.875000000000000, 0.132650080000000, 0.187500000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.375000000000000, 0.632650080000000, 0.187500000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.875000000000000, 0.632650080000000, 0.187500000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.375000000000000, 0.132650080000000, 0.687500000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.875000000000000, 0.132650080000000, 0.687500000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.375000000000000, 0.632650080000000, 0.687500000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.875000000000000, 0.632650080000000, 0.687500000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 81 coordinates: [ 0.125000000000000, 0.367349920000000, 0.187500000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.625000000000000, 0.367349920000000, 0.187500000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 83 coordinates: [ 0.125000000000000, 0.867349920000000, 0.187500000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 84 coordinates: [ 0.625000000000000, 0.867349920000000, 0.187500000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 85 coordinates: [ 0.125000000000000, 0.367349920000000, 0.687500000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 86 coordinates: [ 0.625000000000000, 0.367349920000000, 0.687500000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 87 coordinates: [ 0.125000000000000, 0.867349920000000, 0.687500000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 88 coordinates: [ 0.625000000000000, 0.867349920000000, 0.687500000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 89 coordinates: [ 0.367349920000000, 0.375000000000000, 0.312500000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 90 coordinates: [ 0.867349920000000, 0.375000000000000, 0.312500000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 91 coordinates: [ 0.367349920000000, 0.875000000000000, 0.312500000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 92 coordinates: [ 0.867349920000000, 0.875000000000000, 0.312500000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 93 coordinates: [ 0.367349920000000, 0.375000000000000, 0.812500000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 94 coordinates: [ 0.867349920000000, 0.375000000000000, 0.812500000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 95 coordinates: [ 0.367349920000000, 0.875000000000000, 0.812500000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 96 coordinates: [ 0.867349920000000, 0.875000000000000, 0.812500000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 97 coordinates: [ 0.382650080000000, 0.375000000000000, 0.062500000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 98 coordinates: [ 0.882650080000000, 0.375000000000000, 0.062500000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 99 coordinates: [ 0.382650080000000, 0.875000000000000, 0.062500000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 100 coordinates: [ 0.882650080000000, 0.875000000000000, 0.062500000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 101 coordinates: [ 0.382650080000000, 0.375000000000000, 0.562500000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 102 coordinates: [ 0.882650080000000, 0.375000000000000, 0.562500000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 103 coordinates: [ 0.382650080000000, 0.875000000000000, 0.562500000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 104 coordinates: [ 0.882650080000000, 0.875000000000000, 0.562500000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 105 coordinates: [ 0.125000000000000, 0.382650080000000, 0.437500000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 106 coordinates: [ 0.625000000000000, 0.382650080000000, 0.437500000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 107 coordinates: [ 0.125000000000000, 0.882650080000000, 0.437500000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 108 coordinates: [ 0.625000000000000, 0.882650080000000, 0.437500000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 109 coordinates: [ 0.125000000000000, 0.382650080000000, 0.937500000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 110 coordinates: [ 0.625000000000000, 0.382650080000000, 0.937500000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 111 coordinates: [ 0.125000000000000, 0.882650080000000, 0.937500000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 112 coordinates: [ 0.625000000000000, 0.882650080000000, 0.937500000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 113 coordinates: [ 0.375000000000000, 0.117349920000000, 0.437500000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 114 coordinates: [ 0.875000000000000, 0.117349920000000, 0.437500000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 115 coordinates: [ 0.375000000000000, 0.617349920000000, 0.437500000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 116 coordinates: [ 0.875000000000000, 0.617349920000000, 0.437500000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 117 coordinates: [ 0.375000000000000, 0.117349920000000, 0.937500000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 118 coordinates: [ 0.875000000000000, 0.117349920000000, 0.937500000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 119 coordinates: [ 0.375000000000000, 0.617349920000000, 0.937500000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 120 coordinates: [ 0.875000000000000, 0.617349920000000, 0.937500000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 121 coordinates: [ 0.117349920000000, 0.125000000000000, 0.062500000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 122 coordinates: [ 0.617349920000000, 0.125000000000000, 0.062500000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 123 coordinates: [ 0.117349920000000, 0.625000000000000, 0.062500000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 124 coordinates: [ 0.617349920000000, 0.625000000000000, 0.062500000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 125 coordinates: [ 0.117349920000000, 0.125000000000000, 0.562500000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 126 coordinates: [ 0.617349920000000, 0.125000000000000, 0.562500000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 127 coordinates: [ 0.117349920000000, 0.625000000000000, 0.562500000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 128 coordinates: [ 0.617349920000000, 0.625000000000000, 0.562500000000000 ] mass: 127.600000 reduced_to: 89born_effective_charge:- # 1 (Li) - [ 1.086342520000000, 0.146696460000000, -0.000000000000000 ] - [ -0.146696460000000, 1.086342520000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.794004820000000 ]- # 2 (Li) - [ 1.086342520000000, -0.146696460000000, 0.000000000000000 ] - [ 0.146696460000000, 1.086342520000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.794004820000000 ]- # 3 (Al) - [ 2.289389270000000, -0.549041410000000, 0.000000000000000 ] - [ 0.549041410000000, 2.289389270000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.599894040000000 ]- # 4 (Al) - [ 2.289389270000000, 0.549041410000000, -0.000000000000000 ] - [ -0.549041410000000, 2.289389270000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.599894040000000 ]- # 5 (Te) - [ -1.522721640000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.853010150000000, 0.401170440000000 ] - [ -0.000000000000000, 0.373353730000000, -1.696949430000000 ]- # 6 (Te) - [ -1.853010150000000, -0.000000000000000, 0.401170440000000 ] - [ 0.000000000000000, -1.522721640000000, -0.000000000000000 ] - [ 0.373353730000000, 0.000000000000000, -1.696949430000000 ]- # 7 (Te) - [ -1.853010150000000, -0.000000000000000, -0.401170440000000 ] - 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