# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/60310f3e-65f2-402d-ab57-fd97d38b1774/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 BaSnS2 / P2_1/c (14) / materials id 12181](https://mdr.nims.go.jp/datasets/c4746706-670a-40d0-85de-dc0144990e81) ## 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:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.036145160000000, 0.000000000000000, -0.097209660000000 ] # a - [ 0.000000000000000, 12.121155520000000, 0.000000000000000 ] # b - [ -0.610900880000000, 0.000000000000000, 6.197400640000000 ] # c points: - symbol: S # 1 coordinates: [ 0.427376150000000, 0.158025670000000, 0.114910260000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.572623850000000, 0.658025670000000, 0.385089740000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.572623850000000, 0.841974330000000, 0.885089740000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.427376150000000, 0.341974330000000, 0.614910260000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.878064040000000, 0.375563240000000, 0.230951070000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.878064040000000, 0.124436760000000, 0.730951070000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.121935960000000, 0.624436760000000, 0.769048930000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.121935960000000, 0.875563240000000, 0.269048930000000 ] mass: 32.065000 - symbol: Sn # 9 coordinates: [ 0.454233700000000, 0.131833310000000, 0.701883590000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.545766300000000, 0.868166690000000, 0.298116410000000 ] mass: 118.710000 - symbol: Sn # 11 coordinates: [ 0.545766300000000, 0.631833310000000, 0.798116410000000 ] mass: 118.710000 - symbol: Sn # 12 coordinates: [ 0.454233700000000, 0.368166690000000, 0.201883590000000 ] mass: 118.710000 - symbol: Ba # 13 coordinates: [ 0.939416600000000, 0.119754670000000, 0.238774710000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.060583400000000, 0.619754670000000, 0.261225290000000 ] mass: 137.327000 - symbol: Ba # 15 coordinates: [ 0.060583400000000, 0.880245330000000, 0.761225290000000 ] mass: 137.327000 - symbol: Ba # 16 coordinates: [ 0.939416600000000, 0.380245330000000, 0.738774710000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.165932062155683, 0.000000000000000, 0.016356541827691 ] # a* - [ 0.000000000000000, 0.082500385243799, 0.000000000000000 ] # b* - [ 0.002602736257060, 0.000000000000000, 0.161614533584494 ] # c*unit_cell: lattice: - [ 6.036145160000000, 0.000000000000000, -0.097209660000000 ] # a - [ 0.000000000000000, 12.121155520000000, 0.000000000000000 ] # b - [ -0.610900880000000, 0.000000000000000, 6.197400640000000 ] # c points: - symbol: S # 1 coordinates: [ 0.427376150000000, 0.158025670000000, 0.114910260000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.572623850000000, 0.658025670000000, 0.385089740000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.572623850000000, 0.841974330000000, 0.885089740000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.427376150000000, 0.341974330000000, 0.614910260000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.878064040000000, 0.375563240000000, 0.230951070000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.878064040000000, 0.124436760000000, 0.730951070000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.121935960000000, 0.624436760000000, 0.769048930000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.121935960000000, 0.875563240000000, 0.269048930000000 ] mass: 32.065000 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.454233700000000, 0.131833310000000, 0.701883590000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.545766300000000, 0.868166690000000, 0.298116410000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 11 coordinates: [ 0.545766300000000, 0.631833310000000, 0.798116410000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 12 coordinates: [ 0.454233700000000, 0.368166690000000, 0.201883590000000 ] mass: 118.710000 reduced_to: 12 - symbol: Ba # 13 coordinates: [ 0.939416600000000, 0.119754670000000, 0.238774710000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.060583400000000, 0.619754670000000, 0.261225290000000 ] mass: 137.327000 reduced_to: 14 - symbol: Ba # 15 coordinates: [ 0.060583400000000, 0.880245330000000, 0.761225290000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.939416600000000, 0.380245330000000, 0.738774710000000 ] mass: 137.327000 reduced_to: 16supercell: lattice: - [ 18.108435480000001, 0.000000000000000, -0.291628980000000 ] # a - [ 0.000000000000000, 12.121155520000000, 0.000000000000000 ] # b - [ -1.221801760000000, 0.000000000000000, 12.394801279999999 ] # c points: - symbol: S # 1 coordinates: [ 0.142458716666667, 0.158025670000000, 0.057455130000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.475792050000000, 0.158025670000000, 0.057455130000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.809125383333333, 0.158025670000000, 0.057455130000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.142458716666667, 0.158025670000000, 0.557455130000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.475792050000000, 0.158025670000000, 0.557455130000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.809125383333333, 0.158025670000000, 0.557455130000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.190874616666667, 0.658025670000000, 0.192544870000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.524207950000000, 0.658025670000000, 0.192544870000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 9 coordinates: [ 0.857541283333333, 0.658025670000000, 0.192544870000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 10 coordinates: [ 0.190874616666667, 0.658025670000000, 0.692544870000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 11 coordinates: [ 0.524207950000000, 0.658025670000000, 0.692544870000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 12 coordinates: [ 0.857541283333333, 0.658025670000000, 0.692544870000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 13 coordinates: [ 0.190874616666667, 0.841974330000000, 0.442544870000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.524207950000000, 0.841974330000000, 0.442544870000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.857541283333333, 0.841974330000000, 0.442544870000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.190874616666667, 0.841974330000000, 0.942544870000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.524207950000000, 0.841974330000000, 0.942544870000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 18 coordinates: [ 0.857541283333333, 0.841974330000000, 0.942544870000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 19 coordinates: [ 0.142458716666667, 0.341974330000000, 0.307455130000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.475792050000000, 0.341974330000000, 0.307455130000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.809125383333333, 0.341974330000000, 0.307455130000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 22 coordinates: [ 0.142458716666667, 0.341974330000000, 0.807455130000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 23 coordinates: [ 0.475792050000000, 0.341974330000000, 0.807455130000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 24 coordinates: [ 0.809125383333333, 0.341974330000000, 0.807455130000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 25 coordinates: [ 0.292688013333333, 0.375563240000000, 0.115475535000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.626021346666667, 0.375563240000000, 0.115475535000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.959354680000000, 0.375563240000000, 0.115475535000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.292688013333333, 0.375563240000000, 0.615475535000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.626021346666667, 0.375563240000000, 0.615475535000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 30 coordinates: [ 0.959354680000000, 0.375563240000000, 0.615475535000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 31 coordinates: [ 0.292688013333333, 0.124436760000000, 0.365475535000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.626021346666667, 0.124436760000000, 0.365475535000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.959354680000000, 0.124436760000000, 0.365475535000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 34 coordinates: [ 0.292688013333333, 0.124436760000000, 0.865475535000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 35 coordinates: [ 0.626021346666667, 0.124436760000000, 0.865475535000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 36 coordinates: [ 0.959354680000000, 0.124436760000000, 0.865475535000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 37 coordinates: [ 0.040645320000000, 0.624436760000000, 0.384524465000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.373978653333333, 0.624436760000000, 0.384524465000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.707311986666667, 0.624436760000000, 0.384524465000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.040645320000000, 0.624436760000000, 0.884524465000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.373978653333333, 0.624436760000000, 0.884524465000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 42 coordinates: [ 0.707311986666667, 0.624436760000000, 0.884524465000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 43 coordinates: [ 0.040645320000000, 0.875563240000000, 0.134524465000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.373978653333333, 0.875563240000000, 0.134524465000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.707311986666667, 0.875563240000000, 0.134524465000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 46 coordinates: [ 0.040645320000000, 0.875563240000000, 0.634524465000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 47 coordinates: [ 0.373978653333333, 0.875563240000000, 0.634524465000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 48 coordinates: [ 0.707311986666667, 0.875563240000000, 0.634524465000000 ] mass: 32.065000 reduced_to: 43 - symbol: Sn # 49 coordinates: [ 0.151411233333333, 0.131833310000000, 0.350941795000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 50 coordinates: [ 0.484744566666667, 0.131833310000000, 0.350941795000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 51 coordinates: [ 0.818077900000000, 0.131833310000000, 0.350941795000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 52 coordinates: [ 0.151411233333333, 0.131833310000000, 0.850941795000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 53 coordinates: [ 0.484744566666667, 0.131833310000000, 0.850941795000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 54 coordinates: [ 0.818077900000000, 0.131833310000000, 0.850941795000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 55 coordinates: [ 0.181922100000000, 0.868166690000000, 0.149058205000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 56 coordinates: [ 0.515255433333333, 0.868166690000000, 0.149058205000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 57 coordinates: [ 0.848588766666667, 0.868166690000000, 0.149058205000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 58 coordinates: [ 0.181922100000000, 0.868166690000000, 0.649058205000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 59 coordinates: [ 0.515255433333333, 0.868166690000000, 0.649058205000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 60 coordinates: [ 0.848588766666667, 0.868166690000000, 0.649058205000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 61 coordinates: [ 0.181922100000000, 0.631833310000000, 0.399058205000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 62 coordinates: [ 0.515255433333333, 0.631833310000000, 0.399058205000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 63 coordinates: [ 0.848588766666667, 0.631833310000000, 0.399058205000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 64 coordinates: [ 0.181922100000000, 0.631833310000000, 0.899058205000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 65 coordinates: [ 0.515255433333333, 0.631833310000000, 0.899058205000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 66 coordinates: [ 0.848588766666667, 0.631833310000000, 0.899058205000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 67 coordinates: [ 0.151411233333333, 0.368166690000000, 0.100941795000000 ] mass: 118.710000 reduced_to: 67 - symbol: Sn # 68 coordinates: [ 0.484744566666667, 0.368166690000000, 0.100941795000000 ] mass: 118.710000 reduced_to: 67 - symbol: Sn # 69 coordinates: [ 0.818077900000000, 0.368166690000000, 0.100941795000000 ] mass: 118.710000 reduced_to: 67 - symbol: Sn # 70 coordinates: [ 0.151411233333333, 0.368166690000000, 0.600941795000000 ] mass: 118.710000 reduced_to: 67 - symbol: Sn # 71 coordinates: [ 0.484744566666667, 0.368166690000000, 0.600941795000000 ] mass: 118.710000 reduced_to: 67 - symbol: Sn # 72 coordinates: [ 0.818077900000000, 0.368166690000000, 0.600941795000000 ] mass: 118.710000 reduced_to: 67 - symbol: Ba # 73 coordinates: [ 0.313138866666667, 0.119754670000000, 0.119387355000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.646472200000000, 0.119754670000000, 0.119387355000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.979805533333333, 0.119754670000000, 0.119387355000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.313138866666667, 0.119754670000000, 0.619387355000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.646472200000000, 0.119754670000000, 0.619387355000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 78 coordinates: [ 0.979805533333333, 0.119754670000000, 0.619387355000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 79 coordinates: [ 0.020194466666667, 0.619754670000000, 0.130612645000000 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 80 coordinates: [ 0.353527800000000, 0.619754670000000, 0.130612645000000 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 81 coordinates: [ 0.686861133333333, 0.619754670000000, 0.130612645000000 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 82 coordinates: [ 0.020194466666667, 0.619754670000000, 0.630612645000000 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 83 coordinates: [ 0.353527800000000, 0.619754670000000, 0.630612645000000 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 84 coordinates: [ 0.686861133333333, 0.619754670000000, 0.630612645000000 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 85 coordinates: [ 0.020194466666667, 0.880245330000000, 0.380612645000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 86 coordinates: [ 0.353527800000000, 0.880245330000000, 0.380612645000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 87 coordinates: [ 0.686861133333333, 0.880245330000000, 0.380612645000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 88 coordinates: [ 0.020194466666667, 0.880245330000000, 0.880612645000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 89 coordinates: [ 0.353527800000000, 0.880245330000000, 0.880612645000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 90 coordinates: [ 0.686861133333333, 0.880245330000000, 0.880612645000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 91 coordinates: [ 0.313138866666667, 0.380245330000000, 0.369387355000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 92 coordinates: [ 0.646472200000000, 0.380245330000000, 0.369387355000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 93 coordinates: [ 0.979805533333333, 0.380245330000000, 0.369387355000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 94 coordinates: [ 0.313138866666667, 0.380245330000000, 0.869387355000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 95 coordinates: [ 0.646472200000000, 0.380245330000000, 0.869387355000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 96 coordinates: [ 0.979805533333333, 0.380245330000000, 0.869387355000000 ] mass: 137.327000 reduced_to: 91born_effective_charge:- # 1 (S) - [ -2.299556580000000, -0.036198620000000, 0.260865800000000 ] - [ 0.159546950000000, -2.800398680000000, -0.599814030000000 ] - [ 0.278155450000000, -0.842470120000000, -3.343706580000000 ]- # 2 (S) - [ -2.299556580000000, 0.036198620000000, 0.260865800000000 ] - [ -0.159546950000000, -2.800398680000000, 0.599814030000000 ] - [ 0.278155450000000, 0.842470120000000, -3.343706580000000 ]- # 3 (S) - [ -2.299556580000000, -0.036198620000000, 0.260865800000000 ] - [ 0.159546950000000, -2.800398680000000, -0.599814030000000 ] - [ 0.278155450000000, -0.842470120000000, -3.343706580000000 ]- # 4 (S) - [ -2.299556580000000, 0.036198620000000, 0.260865800000000 ] - [ -0.159546950000000, -2.800398680000000, 0.599814030000000 ] - [ 0.278155450000000, 0.842470120000000, -3.343706580000000 ]- # 5 (S) - [ -3.003670380000000, -0.048996600000000, -0.058449340000000 ] - [ -0.231792080000000, -2.170448810000000, -0.006318610000000 ] - [ -0.006500600000000, -0.073066010000000, -2.086086320000000 ]- # 6 (S) - [ -3.003670380000000, 0.048996600000000, -0.058449340000000 ] - [ 0.231792080000000, -2.170448810000000, 0.006318610000000 ] - [ -0.006500600000000, 0.073066010000000, -2.086086320000000 ]- # 7 (S) - [ -3.003670380000000, -0.048996600000000, -0.058449340000000 ] - [ -0.231792080000000, -2.170448810000000, -0.006318610000000 ] - [ -0.006500600000000, -0.073066010000000, -2.086086320000000 ]- # 8 (S) - [ -3.003670380000000, 0.048996600000000, -0.058449340000000 ] - [ 0.231792080000000, -2.170448810000000, 0.006318610000000 ] - [ -0.006500600000000, 0.073066010000000, -2.086086320000000 ]- # 9 (Sn) - [ 2.612504700000000, -0.265529520000000, -0.277177850000000 ] - [ -0.597411790000000, 2.123610490000000, 0.014977310000000 ] - [ -0.398167470000000, -0.660511960000000, 2.650966680000000 ]- # 10 (Sn) - [ 2.612504700000000, -0.265529520000000, -0.277177850000000 ] - [ -0.597411790000000, 2.123610490000000, 0.014977310000000 ] - [ -0.398167470000000, -0.660511960000000, 2.650966680000000 ]- # 11 (Sn) - [ 2.612504700000000, 0.265529520000000, -0.277177850000000 ] - [ 0.597411790000000, 2.123610490000000, -0.014977310000000 ] - [ -0.398167470000000, 0.660511960000000, 2.650966680000000 ]- # 12 (Sn) - [ 2.612504700000000, 0.265529520000000, -0.277177850000000 ] - [ 0.597411790000000, 2.123610490000000, -0.014977310000000 ] - [ -0.398167470000000, 0.660511960000000, 2.650966680000000 ]- # 13 (Ba) - [ 2.690722270000000, -0.345281170000000, 0.074761400000000 ] - [ 0.016406360000000, 2.847236990000000, -0.094653530000000 ] - [ 0.126512610000000, -0.184559900000000, 2.778826220000000 ]- # 14 (Ba) - [ 2.690722270000000, 0.345281170000000, 0.074761400000000 ] - [ -0.016406360000000, 2.847236990000000, 0.094653530000000 ] - [ 0.126512610000000, 0.184559900000000, 2.778826220000000 ]- # 15 (Ba) - [ 2.690722270000000, -0.345281170000000, 0.074761400000000 ] - [ 0.016406360000000, 2.847236990000000, -0.094653530000000 ] - [ 0.126512610000000, -0.184559900000000, 2.778826220000000 ]- # 16 (Ba) - [ 2.690722270000000, 0.345281170000000, 0.074761400000000 ] - 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