# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8ffe9d9f-66bf-449b-8a44-9b024952cf35/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 Ba2Zn2ClF7 / P2_1/m (11) / materials id 555271](https://mdr.nims.go.jp/datasets/98b62a9b-c227-4f74-994d-49cf1937e7ef) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.669097830000000, 0.000000000000000, -0.005849720000000 ] # a - [ 0.000000000000000, 5.789392450000000, 0.000000000000000 ] # b - [ -2.572057230000000, 0.000000000000000, 8.506050070000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.666528360000000, 0.250000000000000, 0.410722820000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.298029760000000, 0.750000000000000, 0.072944610000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.701970240000000, 0.250000000000000, 0.927055390000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.333471640000000, 0.750000000000000, 0.589277180000000 ] mass: 137.327000 - symbol: Zn # 5 coordinates: [ 0.814818680000000, 0.750000000000000, 0.173883250000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.172616470000000, 0.250000000000000, 0.268406770000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.185181320000000, 0.250000000000000, 0.826116750000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.827383530000000, 0.750000000000000, 0.731593230000000 ] mass: 65.380000 - symbol: Cl # 9 coordinates: [ 0.882148650000000, 0.750000000000000, 0.469557350000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.117851350000000, 0.250000000000000, 0.530442650000000 ] mass: 35.453000 - symbol: F # 11 coordinates: [ 0.992777300000000, 0.002502080000000, 0.169465820000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.638441480000000, 0.500172740000000, 0.653721620000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.744218140000000, 0.750000000000000, 0.931715970000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.992777300000000, 0.497497920000000, 0.169465820000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.255781860000000, 0.250000000000000, 0.068284030000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.007222700000000, 0.997497920000000, 0.830534180000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.638441480000000, 0.999827260000000, 0.653721620000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.625831860000000, 0.506756430000000, 0.159125410000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.361558520000000, 0.499827260000000, 0.346278380000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.361558520000000, 0.000172740000000, 0.346278380000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.374168140000000, 0.493243570000000, 0.840874590000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.625831860000000, 0.993243570000000, 0.159125410000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.374168140000000, 0.006756430000000, 0.840874590000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.007222700000000, 0.502502080000000, 0.830534180000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.130423515267240, 0.000000000000000, 0.039437428964619 ] # a* - [ 0.000000000000000, 0.172729696360453, 0.000000000000000 ] # b* - [ 0.000089693928375, 0.000000000000000, 0.117590502017461 ] # c*unit_cell: lattice: - [ 7.669097830000000, 0.000000000000000, -0.005849720000000 ] # a - [ 0.000000000000000, 5.789392450000000, 0.000000000000000 ] # b - [ -2.572057230000000, 0.000000000000000, 8.506050070000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.666528360000000, 0.250000000000000, 0.410722820000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.298029760000000, 0.750000000000000, 0.072944610000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.701970240000000, 0.250000000000000, 0.927055390000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.333471640000000, 0.750000000000000, 0.589277180000000 ] mass: 137.327000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.814818680000000, 0.750000000000000, 0.173883250000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.172616470000000, 0.250000000000000, 0.268406770000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.185181320000000, 0.250000000000000, 0.826116750000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.827383530000000, 0.750000000000000, 0.731593230000000 ] mass: 65.380000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.882148650000000, 0.750000000000000, 0.469557350000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.117851350000000, 0.250000000000000, 0.530442650000000 ] mass: 35.453000 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.992777300000000, 0.002502080000000, 0.169465820000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.638441480000000, 0.500172740000000, 0.653721620000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.744218140000000, 0.750000000000000, 0.931715970000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.992777300000000, 0.497497920000000, 0.169465820000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.255781860000000, 0.250000000000000, 0.068284030000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.007222700000000, 0.997497920000000, 0.830534180000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.638441480000000, 0.999827260000000, 0.653721620000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.625831860000000, 0.506756430000000, 0.159125410000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.361558520000000, 0.499827260000000, 0.346278380000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.361558520000000, 0.000172740000000, 0.346278380000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.374168140000000, 0.493243570000000, 0.840874590000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.625831860000000, 0.993243570000000, 0.159125410000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.374168140000000, 0.006756430000000, 0.840874590000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.007222700000000, 0.502502080000000, 0.830534180000000 ] mass: 18.998403 reduced_to: 24supercell: lattice: - [ 15.338195660000000, 0.000000000000000, -0.011699440000000 ] # a - [ 0.000000000000000, 11.578784900000000, 0.000000000000000 ] # b - [ -2.572057230000000, 0.000000000000000, 8.506050070000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.333264180000000, 0.125000000000000, 0.410722820000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.833264180000000, 0.125000000000000, 0.410722820000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.333264180000000, 0.625000000000000, 0.410722820000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.833264180000000, 0.625000000000000, 0.410722820000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.149014880000000, 0.375000000000000, 0.072944610000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.649014880000000, 0.375000000000000, 0.072944610000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.149014880000000, 0.875000000000000, 0.072944610000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.649014880000000, 0.875000000000000, 0.072944610000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.350985120000000, 0.125000000000000, 0.927055390000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.850985120000000, 0.125000000000000, 0.927055390000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.350985120000000, 0.625000000000000, 0.927055390000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.850985120000000, 0.625000000000000, 0.927055390000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.166735820000000, 0.375000000000000, 0.589277180000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.666735820000000, 0.375000000000000, 0.589277180000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.166735820000000, 0.875000000000000, 0.589277180000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.666735820000000, 0.875000000000000, 0.589277180000000 ] mass: 137.327000 reduced_to: 13 - symbol: Zn # 17 coordinates: [ 0.407409340000000, 0.375000000000000, 0.173883250000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.907409340000000, 0.375000000000000, 0.173883250000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 19 coordinates: [ 0.407409340000000, 0.875000000000000, 0.173883250000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 20 coordinates: [ 0.907409340000000, 0.875000000000000, 0.173883250000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 21 coordinates: [ 0.086308235000000, 0.125000000000000, 0.268406770000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.586308235000000, 0.125000000000000, 0.268406770000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 23 coordinates: [ 0.086308235000000, 0.625000000000000, 0.268406770000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 24 coordinates: [ 0.586308235000000, 0.625000000000000, 0.268406770000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 25 coordinates: [ 0.092590660000000, 0.125000000000000, 0.826116750000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.592590660000000, 0.125000000000000, 0.826116750000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 27 coordinates: [ 0.092590660000000, 0.625000000000000, 0.826116750000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 28 coordinates: [ 0.592590660000000, 0.625000000000000, 0.826116750000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 29 coordinates: [ 0.413691765000000, 0.375000000000000, 0.731593230000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 30 coordinates: [ 0.913691765000000, 0.375000000000000, 0.731593230000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 31 coordinates: [ 0.413691765000000, 0.875000000000000, 0.731593230000000 ] mass: 65.380000 reduced_to: 29 - symbol: Zn # 32 coordinates: [ 0.913691765000000, 0.875000000000000, 0.731593230000000 ] mass: 65.380000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.441074325000000, 0.375000000000000, 0.469557350000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.941074325000000, 0.375000000000000, 0.469557350000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.441074325000000, 0.875000000000000, 0.469557350000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.941074325000000, 0.875000000000000, 0.469557350000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.058925675000000, 0.125000000000000, 0.530442650000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.558925675000000, 0.125000000000000, 0.530442650000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.058925675000000, 0.625000000000000, 0.530442650000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.558925675000000, 0.625000000000000, 0.530442650000000 ] mass: 35.453000 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.496388650000000, 0.001251040000000, 0.169465820000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.996388650000000, 0.001251040000000, 0.169465820000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.496388650000000, 0.501251040000000, 0.169465820000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.996388650000000, 0.501251040000000, 0.169465820000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.319220740000000, 0.250086370000000, 0.653721620000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.819220740000000, 0.250086370000000, 0.653721620000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.319220740000000, 0.750086370000000, 0.653721620000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.819220740000000, 0.750086370000000, 0.653721620000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.372109070000000, 0.375000000000000, 0.931715970000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.872109070000000, 0.375000000000000, 0.931715970000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.372109070000000, 0.875000000000000, 0.931715970000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.872109070000000, 0.875000000000000, 0.931715970000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.496388650000000, 0.248748960000000, 0.169465820000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.996388650000000, 0.248748960000000, 0.169465820000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.496388650000000, 0.748748960000000, 0.169465820000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.996388650000000, 0.748748960000000, 0.169465820000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.127890930000000, 0.125000000000000, 0.068284030000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.627890930000000, 0.125000000000000, 0.068284030000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.127890930000000, 0.625000000000000, 0.068284030000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.627890930000000, 0.625000000000000, 0.068284030000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.003611350000000, 0.498748960000000, 0.830534180000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.503611350000000, 0.498748960000000, 0.830534180000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.003611350000000, 0.998748960000000, 0.830534180000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.503611350000000, 0.998748960000000, 0.830534180000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.319220740000000, 0.499913630000000, 0.653721620000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.819220740000000, 0.499913630000000, 0.653721620000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.319220740000000, 0.999913630000000, 0.653721620000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.819220740000000, 0.999913630000000, 0.653721620000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.312915930000000, 0.253378215000000, 0.159125410000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.812915930000000, 0.253378215000000, 0.159125410000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 71 coordinates: [ 0.312915930000000, 0.753378215000000, 0.159125410000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 72 coordinates: [ 0.812915930000000, 0.753378215000000, 0.159125410000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 73 coordinates: [ 0.180779260000000, 0.249913630000000, 0.346278380000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.680779260000000, 0.249913630000000, 0.346278380000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.180779260000000, 0.749913630000000, 0.346278380000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.680779260000000, 0.749913630000000, 0.346278380000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.180779260000000, 0.000086370000000, 0.346278380000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.680779260000000, 0.000086370000000, 0.346278380000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 79 coordinates: [ 0.180779260000000, 0.500086370000000, 0.346278380000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 80 coordinates: [ 0.680779260000000, 0.500086370000000, 0.346278380000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 81 coordinates: [ 0.187084070000000, 0.246621785000000, 0.840874590000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.687084070000000, 0.246621785000000, 0.840874590000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.187084070000000, 0.746621785000000, 0.840874590000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 84 coordinates: [ 0.687084070000000, 0.746621785000000, 0.840874590000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.312915930000000, 0.496621785000000, 0.159125410000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 86 coordinates: [ 0.812915930000000, 0.496621785000000, 0.159125410000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 87 coordinates: [ 0.312915930000000, 0.996621785000000, 0.159125410000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 88 coordinates: [ 0.812915930000000, 0.996621785000000, 0.159125410000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 89 coordinates: [ 0.187084070000000, 0.003378215000000, 0.840874590000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.687084070000000, 0.003378215000000, 0.840874590000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.187084070000000, 0.503378215000000, 0.840874590000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.687084070000000, 0.503378215000000, 0.840874590000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.003611350000000, 0.251251040000000, 0.830534180000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 94 coordinates: [ 0.503611350000000, 0.251251040000000, 0.830534180000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 95 coordinates: [ 0.003611350000000, 0.751251040000000, 0.830534180000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 96 coordinates: [ 0.503611350000000, 0.751251040000000, 0.830534180000000 ] mass: 18.998403 reduced_to: 93born_effective_charge:- # 1 (Ba) - [ 2.639693810000000, 0.000000000000000, 0.002493550000000 ] - [ 0.000000000000000, 2.757042440000000, 0.000000000000000 ] - [ 0.005947840000000, 0.000000000000000, 2.569053460000000 ]- # 2 (Ba) - [ 2.557454940000000, 0.000000000000000, -0.046070290000000 ] - [ 0.000000000000000, 2.812408470000000, 0.000000000000000 ] - [ -0.034871210000000, 0.000000000000000, 2.847709020000000 ]- # 3 (Ba) - [ 2.557454940000000, 0.000000000000000, -0.046070290000000 ] - [ 0.000000000000000, 2.812408470000000, 0.000000000000000 ] - [ -0.034871210000000, 0.000000000000000, 2.847709020000000 ]- # 4 (Ba) - [ 2.639693810000000, 0.000000000000000, 0.002493550000000 ] - [ 0.000000000000000, 2.757042440000000, 0.000000000000000 ] - [ 0.005947840000000, 0.000000000000000, 2.569053460000000 ]- # 5 (Zn) - [ 2.092323530000000, 0.000000000000000, -0.135662130000000 ] - [ 0.000000000000000, 2.257278910000000, 0.000000000000000 ] - [ 0.027212520000000, 0.000000000000000, 2.506443520000000 ]- # 6 (Zn) - [ 2.216516290000000, 0.000000000000000, -0.050612380000000 ] - [ 0.000000000000000, 2.200141640000000, 0.000000000000000 ] - [ -0.236821820000000, 0.000000000000000, 2.437793540000000 ]- # 7 (Zn) - [ 2.092323530000000, 0.000000000000000, -0.135662130000000 ] - [ 0.000000000000000, 2.257278910000000, 0.000000000000000 ] - [ 0.027212520000000, 0.000000000000000, 2.506443520000000 ]- # 8 (Zn) - [ 2.216516290000000, 0.000000000000000, -0.050612380000000 ] - [ 0.000000000000000, 2.200141640000000, 0.000000000000000 ] - [ -0.236821820000000, 0.000000000000000, 2.437793540000000 ]- # 9 (Cl) - 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