# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c1fae0d2-4ffd-4ae3-8d2a-0752fb9b9a78/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 BaLiBS3 / P2_1/c (14) / materials id 554076](https://mdr.nims.go.jp/datasets/ac4f3824-cd70-4bd8-be96-18ab26237a74) ## 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: - [ 7.491984250000000, 0.000000000000000, 0.022325920000000 ] # a - [ 0.000000000000000, 8.627359050000001, 0.000000000000000 ] # b - [ -3.793443020000000, 0.000000000000000, 7.738300600000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.311356880000000, 0.868284310000000, 0.689211560000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.311356880000000, 0.631715690000000, 0.189211560000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.688643120000000, 0.131715690000000, 0.310788440000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.688643120000000, 0.368284310000000, 0.810788440000000 ] mass: 137.327000 - symbol: Li # 5 coordinates: [ 0.886037900000000, 0.924330150000000, 0.794864510000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.113962100000000, 0.424330150000000, 0.705135490000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.886037900000000, 0.575669850000000, 0.294864510000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.113962100000000, 0.075669850000000, 0.205135490000000 ] mass: 6.941000 - symbol: B # 9 coordinates: [ 0.229486490000000, 0.158316850000000, 0.920154910000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.229486490000000, 0.341683150000000, 0.420154910000000 ] mass: 10.811000 - symbol: B # 11 coordinates: [ 0.770513510000000, 0.658316850000000, 0.579845090000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.770513510000000, 0.841683150000000, 0.079845090000000 ] mass: 10.811000 - symbol: S # 13 coordinates: [ 0.615091620000000, 0.829584770000000, 0.509684270000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.012844910000000, 0.154691930000000, 0.709270890000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.987155090000000, 0.845308070000000, 0.290729110000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.384908380000000, 0.170415230000000, 0.490315730000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.987155090000000, 0.654691930000000, 0.790729110000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.712294060000000, 0.018582880000000, 0.953007240000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.287705940000000, 0.981417120000000, 0.046992760000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.712294060000000, 0.481417120000000, 0.453007240000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.615091620000000, 0.670415230000000, 0.009684270000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.287705940000000, 0.518582880000000, 0.546992760000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.384908380000000, 0.329584770000000, 0.990315730000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.012844910000000, 0.345308070000000, 0.209270890000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.133281286360690, 0.000000000000000, 0.065336692327716 ] # a* - [ 0.000000000000000, 0.115910325999473, 0.000000000000000 ] # b* - [ -0.000384532404542, 0.000000000000000, 0.129038835507893 ] # c*unit_cell: lattice: - [ 7.491984250000000, 0.000000000000000, 0.022325920000000 ] # a - [ 0.000000000000000, 8.627359050000001, 0.000000000000000 ] # b - [ -3.793443020000000, 0.000000000000000, 7.738300600000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.311356880000000, 0.868284310000000, 0.689211560000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.311356880000000, 0.631715690000000, 0.189211560000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.688643120000000, 0.131715690000000, 0.310788440000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.688643120000000, 0.368284310000000, 0.810788440000000 ] mass: 137.327000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.886037900000000, 0.924330150000000, 0.794864510000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.113962100000000, 0.424330150000000, 0.705135490000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.886037900000000, 0.575669850000000, 0.294864510000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.113962100000000, 0.075669850000000, 0.205135490000000 ] mass: 6.941000 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.229486490000000, 0.158316850000000, 0.920154910000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.229486490000000, 0.341683150000000, 0.420154910000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.770513510000000, 0.658316850000000, 0.579845090000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.770513510000000, 0.841683150000000, 0.079845090000000 ] mass: 10.811000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.615091620000000, 0.829584770000000, 0.509684270000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.012844910000000, 0.154691930000000, 0.709270890000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.987155090000000, 0.845308070000000, 0.290729110000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.384908380000000, 0.170415230000000, 0.490315730000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.987155090000000, 0.654691930000000, 0.790729110000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.712294060000000, 0.018582880000000, 0.953007240000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.287705940000000, 0.981417120000000, 0.046992760000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.712294060000000, 0.481417120000000, 0.453007240000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.615091620000000, 0.670415230000000, 0.009684270000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.287705940000000, 0.518582880000000, 0.546992760000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.384908380000000, 0.329584770000000, 0.990315730000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.012844910000000, 0.345308070000000, 0.209270890000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 14.983968500000000, 0.000000000000000, 0.044651840000000 ] # a - [ 0.000000000000000, 17.254718100000002, 0.000000000000000 ] # b - [ -3.793443020000000, 0.000000000000000, 7.738300600000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.155678440000000, 0.434142155000000, 0.689211560000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.655678440000000, 0.434142155000000, 0.689211560000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.155678440000000, 0.934142155000000, 0.689211560000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.655678440000000, 0.934142155000000, 0.689211560000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.155678440000000, 0.315857845000000, 0.189211560000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.655678440000000, 0.315857845000000, 0.189211560000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.155678440000000, 0.815857845000000, 0.189211560000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.655678440000000, 0.815857845000000, 0.189211560000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.344321560000000, 0.065857845000000, 0.310788440000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.844321560000000, 0.065857845000000, 0.310788440000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.344321560000000, 0.565857845000000, 0.310788440000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.844321560000000, 0.565857845000000, 0.310788440000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.344321560000000, 0.184142155000000, 0.810788440000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.844321560000000, 0.184142155000000, 0.810788440000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.344321560000000, 0.684142155000000, 0.810788440000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.844321560000000, 0.684142155000000, 0.810788440000000 ] mass: 137.327000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.443018950000000, 0.462165075000000, 0.794864510000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.943018950000000, 0.462165075000000, 0.794864510000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.443018950000000, 0.962165075000000, 0.794864510000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.943018950000000, 0.962165075000000, 0.794864510000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.056981050000000, 0.212165075000000, 0.705135490000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.556981050000000, 0.212165075000000, 0.705135490000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.056981050000000, 0.712165075000000, 0.705135490000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.556981050000000, 0.712165075000000, 0.705135490000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.443018950000000, 0.287834925000000, 0.294864510000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.943018950000000, 0.287834925000000, 0.294864510000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.443018950000000, 0.787834925000000, 0.294864510000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.943018950000000, 0.787834925000000, 0.294864510000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.056981050000000, 0.037834925000000, 0.205135490000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.556981050000000, 0.037834925000000, 0.205135490000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.056981050000000, 0.537834925000000, 0.205135490000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.556981050000000, 0.537834925000000, 0.205135490000000 ] mass: 6.941000 reduced_to: 29 - symbol: B # 33 coordinates: [ 0.114743245000000, 0.079158425000000, 0.920154910000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 34 coordinates: [ 0.614743245000000, 0.079158425000000, 0.920154910000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 35 coordinates: [ 0.114743245000000, 0.579158425000000, 0.920154910000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 36 coordinates: [ 0.614743245000000, 0.579158425000000, 0.920154910000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 37 coordinates: [ 0.114743245000000, 0.170841575000000, 0.420154910000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 38 coordinates: [ 0.614743245000000, 0.170841575000000, 0.420154910000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 39 coordinates: [ 0.114743245000000, 0.670841575000000, 0.420154910000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 40 coordinates: [ 0.614743245000000, 0.670841575000000, 0.420154910000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 41 coordinates: [ 0.385256755000000, 0.329158425000000, 0.579845090000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 42 coordinates: [ 0.885256755000000, 0.329158425000000, 0.579845090000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 43 coordinates: [ 0.385256755000000, 0.829158425000000, 0.579845090000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 44 coordinates: [ 0.885256755000000, 0.829158425000000, 0.579845090000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 45 coordinates: [ 0.385256755000000, 0.420841575000000, 0.079845090000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 46 coordinates: [ 0.885256755000000, 0.420841575000000, 0.079845090000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 47 coordinates: [ 0.385256755000000, 0.920841575000000, 0.079845090000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 48 coordinates: [ 0.885256755000000, 0.920841575000000, 0.079845090000000 ] mass: 10.811000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.307545810000000, 0.414792385000000, 0.509684270000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.807545810000000, 0.414792385000000, 0.509684270000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.307545810000000, 0.914792385000000, 0.509684270000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.807545810000000, 0.914792385000000, 0.509684270000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.006422455000000, 0.077345965000000, 0.709270890000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.506422455000000, 0.077345965000000, 0.709270890000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.006422455000000, 0.577345965000000, 0.709270890000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.506422455000000, 0.577345965000000, 0.709270890000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.493577545000000, 0.422654035000000, 0.290729110000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.993577545000000, 0.422654035000000, 0.290729110000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.493577545000000, 0.922654035000000, 0.290729110000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.993577545000000, 0.922654035000000, 0.290729110000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.192454190000000, 0.085207615000000, 0.490315730000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.692454190000000, 0.085207615000000, 0.490315730000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.192454190000000, 0.585207615000000, 0.490315730000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.692454190000000, 0.585207615000000, 0.490315730000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.493577545000000, 0.327345965000000, 0.790729110000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.993577545000000, 0.327345965000000, 0.790729110000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.493577545000000, 0.827345965000000, 0.790729110000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.993577545000000, 0.827345965000000, 0.790729110000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.356147030000000, 0.009291440000000, 0.953007240000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.856147030000000, 0.009291440000000, 0.953007240000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.356147030000000, 0.509291440000000, 0.953007240000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.856147030000000, 0.509291440000000, 0.953007240000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.143852970000000, 0.490708560000000, 0.046992760000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.643852970000000, 0.490708560000000, 0.046992760000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.143852970000000, 0.990708560000000, 0.046992760000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.643852970000000, 0.990708560000000, 0.046992760000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.356147030000000, 0.240708560000000, 0.453007240000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.856147030000000, 0.240708560000000, 0.453007240000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.356147030000000, 0.740708560000000, 0.453007240000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.856147030000000, 0.740708560000000, 0.453007240000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.307545810000000, 0.335207615000000, 0.009684270000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.807545810000000, 0.335207615000000, 0.009684270000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.307545810000000, 0.835207615000000, 0.009684270000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.807545810000000, 0.835207615000000, 0.009684270000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.143852970000000, 0.259291440000000, 0.546992760000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.643852970000000, 0.259291440000000, 0.546992760000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.143852970000000, 0.759291440000000, 0.546992760000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.643852970000000, 0.759291440000000, 0.546992760000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.192454190000000, 0.164792385000000, 0.990315730000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.692454190000000, 0.164792385000000, 0.990315730000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.192454190000000, 0.664792385000000, 0.990315730000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.692454190000000, 0.664792385000000, 0.990315730000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.006422455000000, 0.172654035000000, 0.209270890000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.506422455000000, 0.172654035000000, 0.209270890000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.006422455000000, 0.672654035000000, 0.209270890000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.506422455000000, 0.672654035000000, 0.209270890000000 ] mass: 32.065000 reduced_to: 93born_effective_charge:- # 1 (Ba) - [ 2.662799850000000, -0.074893750000000, 0.031213040000000 ] - [ -0.174335540000000, 2.783365660000000, 0.248626020000000 ] - [ 0.133992500000000, 0.332351670000000, 2.974842030000000 ]- # 2 (Ba) - [ 2.662799850000000, 0.074893750000000, 0.031213040000000 ] - [ 0.174335540000000, 2.783365660000000, -0.248626020000000 ] - [ 0.133992500000000, -0.332351670000000, 2.974842030000000 ]- # 3 (Ba) - [ 2.662799850000000, -0.074893750000000, 0.031213040000000 ] - [ -0.174335540000000, 2.783365660000000, 0.248626020000000 ] - [ 0.133992500000000, 0.332351670000000, 2.974842030000000 ]- # 4 (Ba) - [ 2.662799850000000, 0.074893750000000, 0.031213040000000 ] - [ 0.174335540000000, 2.783365660000000, -0.248626020000000 ] - [ 0.133992500000000, -0.332351670000000, 2.974842030000000 ]- # 5 (Li) - [ 1.054377250000000, 0.131435830000000, 0.058584620000000 ] - [ 0.206633100000000, 1.041031120000000, 0.255638810000000 ] - [ -0.013052820000000, 0.331038450000000, 0.995280030000000 ]- # 6 (Li) - [ 1.054377250000000, -0.131435830000000, 0.058584620000000 ] - [ -0.206633100000000, 1.041031120000000, -0.255638810000000 ] - [ -0.013052820000000, -0.331038450000000, 0.995280030000000 ]- # 7 (Li) - [ 1.054377250000000, -0.131435830000000, 0.058584620000000 ] - [ -0.206633100000000, 1.041031120000000, -0.255638810000000 ] - [ -0.013052820000000, -0.331038450000000, 0.995280030000000 ]- # 8 (Li) - [ 1.054377250000000, 0.131435830000000, 0.058584620000000 ] - [ 0.206633100000000, 1.041031120000000, 0.255638810000000 ] - [ -0.013052820000000, 0.331038450000000, 0.995280030000000 ]- # 9 (B) - [ 0.624226590000000, 0.837647670000000, 1.132790670000000 ] - [ 0.786572240000000, 2.186071180000000, -0.410261320000000 ] - [ 0.992501700000000, -0.315536220000000, 1.913104960000000 ]- # 10 (B) - [ 0.624226590000000, -0.837647670000000, 1.132790670000000 ] - [ -0.786572240000000, 2.186071180000000, 0.410261320000000 ] - [ 0.992501700000000, 0.315536220000000, 1.913104960000000 ]- # 11 (B) - [ 0.624226590000000, -0.837647670000000, 1.132790670000000 ] - [ -0.786572240000000, 2.186071180000000, 0.410261320000000 ] - [ 0.992501700000000, 0.315536220000000, 1.913104960000000 ]- # 12 (B) - [ 0.624226590000000, 0.837647670000000, 1.132790670000000 ] - [ 0.786572240000000, 2.186071180000000, -0.410261320000000 ] - [ 0.992501700000000, -0.315536220000000, 1.913104960000000 ]- # 13 (S) - [ -1.548663370000000, 0.459157110000000, -0.321265560000000 ] - [ 0.435767770000000, -2.236876100000000, 0.257997230000000 ] - [ -0.327321710000000, 0.151507240000000, -1.635056620000000 ]- # 14 (S) - [ -1.554441760000000, 0.104442020000000, -0.789479800000000 ] - [ 0.043706960000000, -1.451154710000000, 0.035911550000000 ] - [ -0.668849840000000, -0.028755570000000, -2.384746260000000 ]- # 15 (S) - [ -1.554441760000000, 0.104442020000000, -0.789479800000000 ] - [ 0.043706960000000, -1.451154710000000, 0.035911550000000 ] - [ -0.668849840000000, -0.028755570000000, -2.384746260000000 ]- # 16 (S) - [ -1.548663370000000, 0.459157110000000, -0.321265560000000 ] - [ 0.435767770000000, -2.236876100000000, 0.257997230000000 ] - [ -0.327321710000000, 0.151507240000000, -1.635056620000000 ]- # 17 (S) - [ -1.554441760000000, -0.104442020000000, -0.789479800000000 ] - [ -0.043706960000000, -1.451154710000000, -0.035911550000000 ] - [ -0.668849840000000, 0.028755570000000, -2.384746260000000 ]- # 18 (S) - [ -1.238298550000000, -0.204590390000000, -0.111842970000000 ] - [ -0.166308640000000, -2.322437140000000, 0.493557530000000 ] - [ -0.117269820000000, 0.444689350000000, -1.863424140000000 ]- # 19 (S) - [ -1.238298550000000, -0.204590390000000, -0.111842970000000 ] - [ -0.166308640000000, -2.322437140000000, 0.493557530000000 ] - [ -0.117269820000000, 0.444689350000000, -1.863424140000000 ]- # 20 (S) - [ -1.238298550000000, 0.204590390000000, -0.111842970000000 ] - [ 0.166308640000000, -2.322437140000000, -0.493557530000000 ] - [ -0.117269820000000, -0.444689350000000, -1.863424140000000 ]- # 21 (S) - [ -1.548663370000000, -0.459157110000000, -0.321265560000000 ] - [ -0.435767770000000, -2.236876100000000, -0.257997230000000 ] - [ -0.327321710000000, -0.151507240000000, -1.635056620000000 ]- # 22 (S) - [ -1.238298550000000, 0.204590390000000, -0.111842970000000 ] - [ 0.166308640000000, -2.322437140000000, -0.493557530000000 ] - [ -0.117269820000000, -0.444689350000000, -1.863424140000000 ]- # 23 (S) - [ -1.548663370000000, -0.459157110000000, -0.321265560000000 ] - [ -0.435767770000000, -2.236876100000000, -0.257997230000000 ] - [ -0.327321710000000, -0.151507240000000, -1.635056620000000 ]- # 24 (S) - [ -1.554441760000000, -0.104442020000000, -0.789479800000000 ] - 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