# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ebd850f4-c5dc-4807-adfe-30b1ddef9234/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 Li5Br2N / Immm (71) / materials id 29025](https://mdr.nims.go.jp/datasets/7f049b1b-831c-4a99-a416-682ed4869a0e) ## 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: "Immm" number: 71 Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -1.935864495000000, 2.983016160000000, 5.804712985000000 ] # a - [ 1.935864495000000, -2.983016160000000, 5.804712985000000 ] # b - [ 1.935864495000000, 2.983016160000000, -5.804712985000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.902308920000000, 0.120458310000000, 0.781850610000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.097691080000000, 0.879541690000000, 0.218149390000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.661392300000000, 0.879541690000000, 0.781850610000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.338607700000000, 0.120458310000000, 0.218149390000000 ] mass: 6.941000 - symbol: N # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: Br # 7 coordinates: [ 0.325754680000000, 0.325754680000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.674245320000000, 0.674245320000000, 0.000000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.167615585428139, 0.086136903115116 ] # a* - [ 0.258282540586602, 0.000000000000000, 0.086136903115116 ] # b* - [ 0.258282540586602, 0.167615585428139, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.871728990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.966032320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.609425970000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.781850610000000, 0.120458310000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.718149390000000, 0.379541690000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.281850610000000, 0.379541690000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.218149390000000, 0.120458310000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.281850610000000, 0.620458310000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.218149390000000, 0.879541690000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.781850610000000, 0.879541690000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.718149390000000, 0.620458310000000 ] mass: 6.941000 reduced_to: 5 - symbol: N # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 11 - symbol: Br # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.325754680000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.174245320000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.825754680000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.674245320000000 ] mass: 79.904000 reduced_to: 14supercell: lattice: - [ 15.486915959999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.932064640000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.609425970000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.390925305000000, 0.120458310000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.250000000000000, 0.390925305000000, 0.120458310000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.390925305000000, 0.120458310000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.390925305000000, 0.120458310000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.890925305000000, 0.120458310000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.250000000000000, 0.890925305000000, 0.120458310000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.890925305000000, 0.120458310000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.890925305000000, 0.120458310000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.125000000000000, 0.359074695000000, 0.379541690000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.375000000000000, 0.359074695000000, 0.379541690000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.625000000000000, 0.359074695000000, 0.379541690000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.875000000000000, 0.359074695000000, 0.379541690000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.125000000000000, 0.859074695000000, 0.379541690000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.375000000000000, 0.859074695000000, 0.379541690000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.625000000000000, 0.859074695000000, 0.379541690000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.875000000000000, 0.859074695000000, 0.379541690000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.125000000000000, 0.140925305000000, 0.379541690000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.375000000000000, 0.140925305000000, 0.379541690000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.625000000000000, 0.140925305000000, 0.379541690000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.875000000000000, 0.140925305000000, 0.379541690000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.125000000000000, 0.640925305000000, 0.379541690000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.375000000000000, 0.640925305000000, 0.379541690000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.625000000000000, 0.640925305000000, 0.379541690000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.875000000000000, 0.640925305000000, 0.379541690000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 33 coordinates: [ 0.000000000000000, 0.109074695000000, 0.120458310000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.250000000000000, 0.109074695000000, 0.120458310000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.500000000000000, 0.109074695000000, 0.120458310000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.750000000000000, 0.109074695000000, 0.120458310000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.000000000000000, 0.609074695000000, 0.120458310000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 38 coordinates: [ 0.250000000000000, 0.609074695000000, 0.120458310000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 39 coordinates: [ 0.500000000000000, 0.609074695000000, 0.120458310000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 40 coordinates: [ 0.750000000000000, 0.609074695000000, 0.120458310000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 41 coordinates: [ 0.125000000000000, 0.140925305000000, 0.620458310000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 42 coordinates: [ 0.375000000000000, 0.140925305000000, 0.620458310000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 43 coordinates: [ 0.625000000000000, 0.140925305000000, 0.620458310000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 44 coordinates: [ 0.875000000000000, 0.140925305000000, 0.620458310000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 45 coordinates: [ 0.125000000000000, 0.640925305000000, 0.620458310000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 46 coordinates: [ 0.375000000000000, 0.640925305000000, 0.620458310000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 47 coordinates: [ 0.625000000000000, 0.640925305000000, 0.620458310000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 48 coordinates: [ 0.875000000000000, 0.640925305000000, 0.620458310000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 49 coordinates: [ 0.000000000000000, 0.109074695000000, 0.879541690000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 50 coordinates: [ 0.250000000000000, 0.109074695000000, 0.879541690000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 51 coordinates: [ 0.500000000000000, 0.109074695000000, 0.879541690000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 52 coordinates: [ 0.750000000000000, 0.109074695000000, 0.879541690000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 53 coordinates: [ 0.000000000000000, 0.609074695000000, 0.879541690000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 54 coordinates: [ 0.250000000000000, 0.609074695000000, 0.879541690000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 55 coordinates: [ 0.500000000000000, 0.609074695000000, 0.879541690000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 56 coordinates: [ 0.750000000000000, 0.609074695000000, 0.879541690000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 57 coordinates: [ 0.000000000000000, 0.390925305000000, 0.879541690000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 58 coordinates: [ 0.250000000000000, 0.390925305000000, 0.879541690000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 59 coordinates: [ 0.500000000000000, 0.390925305000000, 0.879541690000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 60 coordinates: [ 0.750000000000000, 0.390925305000000, 0.879541690000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 61 coordinates: [ 0.000000000000000, 0.890925305000000, 0.879541690000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 62 coordinates: [ 0.250000000000000, 0.890925305000000, 0.879541690000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 63 coordinates: [ 0.500000000000000, 0.890925305000000, 0.879541690000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 64 coordinates: [ 0.750000000000000, 0.890925305000000, 0.879541690000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 65 coordinates: [ 0.125000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 66 coordinates: [ 0.375000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 67 coordinates: [ 0.625000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 68 coordinates: [ 0.875000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 69 coordinates: [ 0.125000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 70 coordinates: [ 0.375000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 71 coordinates: [ 0.625000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 72 coordinates: [ 0.875000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 73 coordinates: [ 0.125000000000000, 0.359074695000000, 0.620458310000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 74 coordinates: [ 0.375000000000000, 0.359074695000000, 0.620458310000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 75 coordinates: [ 0.625000000000000, 0.359074695000000, 0.620458310000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 76 coordinates: [ 0.875000000000000, 0.359074695000000, 0.620458310000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 77 coordinates: [ 0.125000000000000, 0.859074695000000, 0.620458310000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 78 coordinates: [ 0.375000000000000, 0.859074695000000, 0.620458310000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 79 coordinates: [ 0.625000000000000, 0.859074695000000, 0.620458310000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 80 coordinates: [ 0.875000000000000, 0.859074695000000, 0.620458310000000 ] mass: 6.941000 reduced_to: 33 - symbol: N # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 82 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 84 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 86 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 87 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 89 coordinates: [ 0.125000000000000, 0.250000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 90 coordinates: [ 0.375000000000000, 0.250000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 91 coordinates: [ 0.625000000000000, 0.250000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 92 coordinates: [ 0.875000000000000, 0.250000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 93 coordinates: [ 0.125000000000000, 0.750000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 94 coordinates: [ 0.375000000000000, 0.750000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 95 coordinates: [ 0.625000000000000, 0.750000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: N # 96 coordinates: [ 0.875000000000000, 0.750000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 81 - symbol: Br # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.325754680000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 98 coordinates: [ 0.250000000000000, 0.000000000000000, 0.325754680000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 99 coordinates: [ 0.500000000000000, 0.000000000000000, 0.325754680000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 100 coordinates: [ 0.750000000000000, 0.000000000000000, 0.325754680000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 101 coordinates: [ 0.000000000000000, 0.500000000000000, 0.325754680000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 102 coordinates: [ 0.250000000000000, 0.500000000000000, 0.325754680000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 103 coordinates: [ 0.500000000000000, 0.500000000000000, 0.325754680000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 104 coordinates: [ 0.750000000000000, 0.500000000000000, 0.325754680000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 105 coordinates: [ 0.125000000000000, 0.250000000000000, 0.174245320000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 106 coordinates: [ 0.375000000000000, 0.250000000000000, 0.174245320000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 107 coordinates: [ 0.625000000000000, 0.250000000000000, 0.174245320000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 108 coordinates: [ 0.875000000000000, 0.250000000000000, 0.174245320000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 109 coordinates: [ 0.125000000000000, 0.750000000000000, 0.174245320000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 110 coordinates: [ 0.375000000000000, 0.750000000000000, 0.174245320000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 111 coordinates: [ 0.625000000000000, 0.750000000000000, 0.174245320000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 112 coordinates: [ 0.875000000000000, 0.750000000000000, 0.174245320000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 113 coordinates: [ 0.125000000000000, 0.250000000000000, 0.825754680000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 114 coordinates: [ 0.375000000000000, 0.250000000000000, 0.825754680000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 115 coordinates: [ 0.625000000000000, 0.250000000000000, 0.825754680000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 116 coordinates: [ 0.875000000000000, 0.250000000000000, 0.825754680000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 117 coordinates: [ 0.125000000000000, 0.750000000000000, 0.825754680000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 118 coordinates: [ 0.375000000000000, 0.750000000000000, 0.825754680000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 119 coordinates: [ 0.625000000000000, 0.750000000000000, 0.825754680000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 120 coordinates: [ 0.875000000000000, 0.750000000000000, 0.825754680000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 121 coordinates: [ 0.000000000000000, 0.000000000000000, 0.674245320000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 122 coordinates: [ 0.250000000000000, 0.000000000000000, 0.674245320000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 123 coordinates: [ 0.500000000000000, 0.000000000000000, 0.674245320000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 124 coordinates: [ 0.750000000000000, 0.000000000000000, 0.674245320000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 125 coordinates: [ 0.000000000000000, 0.500000000000000, 0.674245320000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 126 coordinates: [ 0.250000000000000, 0.500000000000000, 0.674245320000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 127 coordinates: [ 0.500000000000000, 0.500000000000000, 0.674245320000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 128 coordinates: [ 0.750000000000000, 0.500000000000000, 0.674245320000000 ] mass: 79.904000 reduced_to: 105born_effective_charge:- # 1 (Li) - [ 0.952211300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.010621040000000, -0.086675170000000 ] - [ -0.000000000000000, -0.140831640000000, 0.969285210000000 ]- # 2 (Li) - [ 0.952211300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.010621040000000, -0.086675170000000 ] - [ -0.000000000000000, -0.140831640000000, 0.969285210000000 ]- # 3 (Li) - [ 0.952211300000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.010621040000000, 0.086675170000000 ] - [ -0.000000000000000, 0.140831640000000, 0.969285210000000 ]- # 4 (Li) - [ 0.983514760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.760070310000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.626898340000000 ]- # 5 (Li) - [ 0.952211300000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.010621040000000, 0.086675170000000 ] - [ -0.000000000000000, 0.140831640000000, 0.969285210000000 ]- # 6 (N) - [ -2.279371280000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.161233310000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.323099160000000 ]- # 7 (Br) - [ -1.256494340000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.320660570000000, 0.000000000000000 ] - 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