# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d43fd3f7-ebba-4289-8dfc-3fe80f8644b6/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 SnPS3 / Pc (7) / materials id 13923](https://mdr.nims.go.jp/datasets/0ee9eb81-c49c-4fa9-8a13-c7e3b1c4f016) ## 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: "Pc" number: 7 Hall_symbol: "P -2yc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.480139580000000, 0.000000000000000, 0.051533290000000 ] # a - [ 0.000000000000000, 7.419778990000000, 0.000000000000000 ] # b - [ -6.343139560000000, 0.000000000000000, 9.092871390000001 ] # c points: - symbol: P # 1 coordinates: [ 0.134197460000000, 0.356240910000000, 0.319833900000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.134197460000000, 0.643759090000000, 0.819833900000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.868682620000000, 0.138154860000000, 0.184198570000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.868682620000000, 0.861845140000000, 0.684198570000000 ] mass: 30.973762 - symbol: S # 5 coordinates: [ 0.287894180000000, 0.562195500000000, 0.711475160000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.287894180000000, 0.437804500000000, 0.211475160000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.909057850000000, 0.445281100000000, 0.809115460000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.909057850000000, 0.554718900000000, 0.309115460000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.627191860000000, 0.747238670000000, 0.485808520000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.627191860000000, 0.252761330000000, 0.985808520000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.705380390000000, 0.944630130000000, 0.785443010000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.705380390000000, 0.055369870000000, 0.285443010000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.099269260000000, 0.055590570000000, 0.692951910000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.099269260000000, 0.944409430000000, 0.192951910000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.378806220000000, 0.750218410000000, 0.020329380000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.378806220000000, 0.249781590000000, 0.520329380000000 ] mass: 32.065000 - symbol: Sn # 17 coordinates: [ 0.233444840000000, 0.871279160000000, 0.522449030000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.233444840000000, 0.128720840000000, 0.022449030000000 ] mass: 118.710000 - symbol: Sn # 19 coordinates: [ 0.801175280000000, 0.620812930000000, 0.021695090000000 ] mass: 118.710000 - symbol: Sn # 20 coordinates: [ 0.801175280000000, 0.379187070000000, 0.521695090000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.153466290924335, 0.000000000000000, 0.107057282494856 ] # a* - [ 0.000000000000000, 0.134774903854650, 0.000000000000000 ] # b* - [ -0.000869760775911, 0.000000000000000, 0.109369520733382 ] # c*unit_cell: lattice: - [ 6.480139580000000, 0.000000000000000, 0.051533290000000 ] # a - [ 0.000000000000000, 7.419778990000000, 0.000000000000000 ] # b - [ -6.343139560000000, 0.000000000000000, 9.092871390000001 ] # c points: - symbol: P # 1 coordinates: [ 0.134197460000000, 0.356240910000000, 0.319833900000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.134197460000000, 0.643759090000000, 0.819833900000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.868682620000000, 0.138154860000000, 0.184198570000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.868682620000000, 0.861845140000000, 0.684198570000000 ] mass: 30.973762 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.287894180000000, 0.562195500000000, 0.711475160000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.287894180000000, 0.437804500000000, 0.211475160000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.909057850000000, 0.445281100000000, 0.809115460000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.909057850000000, 0.554718900000000, 0.309115460000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.627191860000000, 0.747238670000000, 0.485808520000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.627191860000000, 0.252761330000000, 0.985808520000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.705380390000000, 0.944630130000000, 0.785443010000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.705380390000000, 0.055369870000000, 0.285443010000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.099269260000000, 0.055590570000000, 0.692951910000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.099269260000000, 0.944409430000000, 0.192951910000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.378806220000000, 0.750218410000000, 0.020329380000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.378806220000000, 0.249781590000000, 0.520329380000000 ] mass: 32.065000 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.233444840000000, 0.871279160000000, 0.522449030000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.233444840000000, 0.128720840000000, 0.022449030000000 ] mass: 118.710000 reduced_to: 18 - symbol: Sn # 19 coordinates: [ 0.801175280000000, 0.620812930000000, 0.021695090000000 ] mass: 118.710000 reduced_to: 19 - symbol: Sn # 20 coordinates: [ 0.801175280000000, 0.379187070000000, 0.521695090000000 ] mass: 118.710000 reduced_to: 20supercell: lattice: - [ 12.960279160000001, 0.000000000000000, 0.103066580000000 ] # a - [ 0.000000000000000, 14.839557980000000, 0.000000000000000 ] # b - [ -6.343139560000000, 0.000000000000000, 9.092871390000001 ] # c points: - symbol: P # 1 coordinates: [ 0.067098730000000, 0.178120455000000, 0.319833900000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.567098730000000, 0.178120455000000, 0.319833900000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.067098730000000, 0.678120455000000, 0.319833900000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.567098730000000, 0.678120455000000, 0.319833900000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.067098730000000, 0.321879545000000, 0.819833900000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.567098730000000, 0.321879545000000, 0.819833900000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 7 coordinates: [ 0.067098730000000, 0.821879545000000, 0.819833900000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 8 coordinates: [ 0.567098730000000, 0.821879545000000, 0.819833900000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 9 coordinates: [ 0.434341310000000, 0.069077430000000, 0.184198570000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.934341310000000, 0.069077430000000, 0.184198570000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.434341310000000, 0.569077430000000, 0.184198570000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.934341310000000, 0.569077430000000, 0.184198570000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 13 coordinates: [ 0.434341310000000, 0.430922570000000, 0.684198570000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.934341310000000, 0.430922570000000, 0.684198570000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 15 coordinates: [ 0.434341310000000, 0.930922570000000, 0.684198570000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 16 coordinates: [ 0.934341310000000, 0.930922570000000, 0.684198570000000 ] mass: 30.973762 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.143947090000000, 0.281097750000000, 0.711475160000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.643947090000000, 0.281097750000000, 0.711475160000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.143947090000000, 0.781097750000000, 0.711475160000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.643947090000000, 0.781097750000000, 0.711475160000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.143947090000000, 0.218902250000000, 0.211475160000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.643947090000000, 0.218902250000000, 0.211475160000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.143947090000000, 0.718902250000000, 0.211475160000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.643947090000000, 0.718902250000000, 0.211475160000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.454528925000000, 0.222640550000000, 0.809115460000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.954528925000000, 0.222640550000000, 0.809115460000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.454528925000000, 0.722640550000000, 0.809115460000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.954528925000000, 0.722640550000000, 0.809115460000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.454528925000000, 0.277359450000000, 0.309115460000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.954528925000000, 0.277359450000000, 0.309115460000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.454528925000000, 0.777359450000000, 0.309115460000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.954528925000000, 0.777359450000000, 0.309115460000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.313595930000000, 0.373619335000000, 0.485808520000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.813595930000000, 0.373619335000000, 0.485808520000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.313595930000000, 0.873619335000000, 0.485808520000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.813595930000000, 0.873619335000000, 0.485808520000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.313595930000000, 0.126380665000000, 0.985808520000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.813595930000000, 0.126380665000000, 0.985808520000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.313595930000000, 0.626380665000000, 0.985808520000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.813595930000000, 0.626380665000000, 0.985808520000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.352690195000000, 0.472315065000000, 0.785443010000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.852690195000000, 0.472315065000000, 0.785443010000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.352690195000000, 0.972315065000000, 0.785443010000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.852690195000000, 0.972315065000000, 0.785443010000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.352690195000000, 0.027684935000000, 0.285443010000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.852690195000000, 0.027684935000000, 0.285443010000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.352690195000000, 0.527684935000000, 0.285443010000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.852690195000000, 0.527684935000000, 0.285443010000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.049634630000000, 0.027795285000000, 0.692951910000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.549634630000000, 0.027795285000000, 0.692951910000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.049634630000000, 0.527795285000000, 0.692951910000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.549634630000000, 0.527795285000000, 0.692951910000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.049634630000000, 0.472204715000000, 0.192951910000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.549634630000000, 0.472204715000000, 0.192951910000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.049634630000000, 0.972204715000000, 0.192951910000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.549634630000000, 0.972204715000000, 0.192951910000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.189403110000000, 0.375109205000000, 0.020329380000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.689403110000000, 0.375109205000000, 0.020329380000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.189403110000000, 0.875109205000000, 0.020329380000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.689403110000000, 0.875109205000000, 0.020329380000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.189403110000000, 0.124890795000000, 0.520329380000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.689403110000000, 0.124890795000000, 0.520329380000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.189403110000000, 0.624890795000000, 0.520329380000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.689403110000000, 0.624890795000000, 0.520329380000000 ] mass: 32.065000 reduced_to: 61 - symbol: Sn # 65 coordinates: [ 0.116722420000000, 0.435639580000000, 0.522449030000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 66 coordinates: [ 0.616722420000000, 0.435639580000000, 0.522449030000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 67 coordinates: [ 0.116722420000000, 0.935639580000000, 0.522449030000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 68 coordinates: [ 0.616722420000000, 0.935639580000000, 0.522449030000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 69 coordinates: [ 0.116722420000000, 0.064360420000000, 0.022449030000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 70 coordinates: [ 0.616722420000000, 0.064360420000000, 0.022449030000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 71 coordinates: [ 0.116722420000000, 0.564360420000000, 0.022449030000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 72 coordinates: [ 0.616722420000000, 0.564360420000000, 0.022449030000000 ] mass: 118.710000 reduced_to: 69 - symbol: Sn # 73 coordinates: [ 0.400587640000000, 0.310406465000000, 0.021695090000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 74 coordinates: [ 0.900587640000000, 0.310406465000000, 0.021695090000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 75 coordinates: [ 0.400587640000000, 0.810406465000000, 0.021695090000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 76 coordinates: [ 0.900587640000000, 0.810406465000000, 0.021695090000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 77 coordinates: [ 0.400587640000000, 0.189593535000000, 0.521695090000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 78 coordinates: [ 0.900587640000000, 0.189593535000000, 0.521695090000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 79 coordinates: [ 0.400587640000000, 0.689593535000000, 0.521695090000000 ] mass: 118.710000 reduced_to: 77 - symbol: Sn # 80 coordinates: [ 0.900587640000000, 0.689593535000000, 0.521695090000000 ] mass: 118.710000 reduced_to: 77born_effective_charge:- # 1 (P) - [ 1.867243810000000, -0.587040450000000, 0.291234460000000 ] - [ -1.211816510000000, 1.755463470000000, -0.761658510000000 ] - [ -0.611389280000000, -0.610472850000000, 2.504799780000000 ]- # 2 (P) - [ 1.867243810000000, 0.587040450000000, 0.291234460000000 ] - [ 1.211816510000000, 1.755463470000000, 0.761658510000000 ] - [ -0.611389280000000, 0.610472850000000, 2.504799780000000 ]- # 3 (P) - [ 2.675283000000000, -0.796313190000000, 0.092989870000000 ] - [ -1.203243690000000, 1.918399770000000, -1.074325840000000 ] - [ -0.400522440000000, -0.197397880000000, 1.551089490000000 ]- # 4 (P) - [ 2.675283000000000, 0.796313190000000, 0.092989870000000 ] - [ 1.203243690000000, 1.918399770000000, 1.074325840000000 ] - [ -0.400522440000000, 0.197397880000000, 1.551089490000000 ]- # 5 (S) - [ -2.321915360000000, -0.711248620000000, -0.290545810000000 ] - [ -0.566441950000000, -1.494071970000000, 0.153590550000000 ] - [ 0.077544970000000, -0.100689800000000, -2.786795810000000 ]- # 6 (S) - [ -2.321915360000000, 0.711248620000000, -0.290545810000000 ] - [ 0.566441950000000, -1.494071970000000, -0.153590550000000 ] - [ 0.077544970000000, 0.100689800000000, -2.786795810000000 ]- # 7 (S) - [ -1.708223890000000, -0.068012370000000, 0.857256890000000 ] - [ -0.823125020000000, -2.480728340000000, -0.082702430000000 ] - [ 1.103680260000000, 0.022310180000000, -2.528401120000000 ]- # 8 (S) - [ -1.708223890000000, 0.068012370000000, 0.857256890000000 ] - [ 0.823125020000000, -2.480728340000000, 0.082702430000000 ] - [ 1.103680260000000, -0.022310180000000, -2.528401120000000 ]- # 9 (S) - [ -2.176019730000000, 0.520718070000000, -0.296056210000000 ] - [ 0.740715500000000, -2.177107090000000, -0.675575480000000 ] - [ -0.196933260000000, -0.412458880000000, -1.590103520000000 ]- # 10 (S) - [ -2.176019730000000, -0.520718070000000, -0.296056210000000 ] - [ -0.740715500000000, -2.177107090000000, 0.675575480000000 ] - [ -0.196933260000000, 0.412458880000000, -1.590103520000000 ]- # 11 (S) - [ -2.673678190000000, -0.268437870000000, -0.590498630000000 ] - [ -0.226650310000000, -1.100634580000000, -0.064826220000000 ] - [ -0.560281320000000, -0.135501370000000, -2.811502870000000 ]- # 12 (S) - [ -2.673678190000000, 0.268437870000000, -0.590498630000000 ] - [ 0.226650310000000, -1.100634580000000, 0.064826220000000 ] - [ -0.560281320000000, 0.135501370000000, -2.811502870000000 ]- # 13 (S) - [ -2.219734480000000, -0.003557530000000, 0.789337620000000 ] - [ -0.491245210000000, -2.873976950000000, 0.046112150000000 ] - [ 0.870877940000000, 0.261000190000000, -1.529329480000000 ]- # 14 (S) - [ -2.219734480000000, 0.003557530000000, 0.789337620000000 ] - [ 0.491245210000000, -2.873976950000000, -0.046112150000000 ] - [ 0.870877940000000, -0.261000190000000, -1.529329480000000 ]- # 15 (S) - [ -2.115739520000000, 0.608137230000000, -0.428580890000000 ] - [ 0.809794960000000, -1.908349380000000, -0.528249580000000 ] - [ -0.439250070000000, -0.606906230000000, -2.024742720000000 ]- # 16 (S) - [ -2.115739520000000, -0.608137230000000, -0.428580890000000 ] - [ -0.809794960000000, -1.908349380000000, 0.528249580000000 ] - [ -0.439250070000000, 0.606906230000000, -2.024742720000000 ]- # 17 (Sn) - [ 4.584027400000000, 0.133276260000000, -0.378649280000000 ] - [ -0.286791180000000, 4.002850450000000, -0.158785770000000 ] - [ 0.027935820000000, -0.494422520000000, 4.542989260000000 ]- # 18 (Sn) - [ 4.584027400000000, -0.133276260000000, -0.378649280000000 ] - [ 0.286791180000000, 4.002850450000000, 0.158785770000000 ] - [ 0.027935820000000, 0.494422520000000, 4.542989260000000 ]- # 19 (Sn) - [ 4.088756980000000, -0.129860320000000, -0.046488030000000 ] - [ -0.338460290000000, 4.358154600000000, -0.368764450000000 ] - [ 0.128337380000000, -0.697449940000000, 4.671996990000000 ]- # 20 (Sn) - [ 4.088756980000000, 0.129860320000000, -0.046488030000000 ] - [ 0.338460290000000, 4.358154600000000, 0.368764450000000 ] - [ 0.128337380000000, 0.697449940000000, 4.671996990000000 ]dielectric_constant: - [ 9.750026540000000, 0.000000000000000, 0.310505980000000 ] - 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