# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/160120ab-7a2e-4b9c-a31a-1dfde095e529/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 Ba(NaSi2)2 / Ima2 (46) / materials id 752573](https://mdr.nims.go.jp/datasets/301cd708-2c81-470e-bbf4-5767c5782e64) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Ima2" number: 46 Hall_symbol: "I 2 -2a"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -4.721662755000000, 8.925353695000000, 4.218887800000000 ] # a - [ 4.721662755000000, -8.925353695000000, 4.218887800000000 ] # b - [ 4.721662755000000, 8.925353695000000, -4.218887800000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.499411640000000, 0.999411640000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.000096700000000, 0.080940680000000, 0.419156020000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.661784660000000, 0.580940680000000, 0.580843980000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.499411640000000, 0.499411640000000, 0.000000000000000 ] mass: 137.327000 - symbol: Na # 5 coordinates: [ 0.002397370000000, 0.002397370000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.002397370000000, 0.502397370000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.276541870000000, 0.968044830000000, 0.240107820000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.727937010000000, 0.468044830000000, 0.191502960000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.044859020000000, 0.421691090000000, 0.123167930000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.298523160000000, 0.921691090000000, 0.876832070000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.727937010000000, 0.036434050000000, 0.759892180000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.276541870000000, 0.536434050000000, 0.808497040000000 ] mass: 22.989769 - symbol: Si # 13 coordinates: [ 0.575803520000000, 0.691516320000000, 0.384287200000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.362758370000000, 0.323129640000000, 0.279041870000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.044087770000000, 0.823129640000000, 0.460371270000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.044087770000000, 0.083716500000000, 0.720958130000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.671866630000000, 0.191217510000000, 0.240262900000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.269125710000000, 0.474287360000000, 0.294838350000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.753482000000000, 0.028092260000000, 0.225389740000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.454403220000000, 0.821646520000000, 0.132756700000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.179449010000000, 0.974287360000000, 0.705161650000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.802702520000000, 0.528092260000000, 0.774610260000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.688889820000000, 0.321646520000000, 0.867243300000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.671866630000000, 0.931603730000000, 0.980649120000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.950954610000000, 0.431603730000000, 0.759737100000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.362758370000000, 0.583716500000000, 0.539628730000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.950954610000000, 0.691217510000000, 0.019350880000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.307229120000000, 0.191516320000000, 0.615712800000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.056020188900760, 0.118514647391192 ] # a* - [ 0.105894898882925, 0.000000000000000, 0.118514647391192 ] # b* - [ 0.105894898882925, 0.056020188900760, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.443325509999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.850707390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.437775600000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.999411640000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.750000000000000, 0.669156020000000, 0.330940680000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.750000000000000, 0.830843980000000, 0.830940680000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499411640000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.499411640000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.250000000000000, 0.169156020000000, 0.830940680000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 7 coordinates: [ 0.250000000000000, 0.330843980000000, 0.330940680000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.999411640000000 ] mass: 137.327000 reduced_to: 4 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.002397370000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.502397370000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.465805390000000, 0.774302430000000, 0.502239440000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.465805390000000, 0.725697570000000, 0.002239440000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.250000000000000, 0.873167930000000, 0.171691090000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.250000000000000, 0.626832070000000, 0.671691090000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.034194610000000, 0.725697570000000, 0.002239440000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.034194610000000, 0.774302430000000, 0.502239440000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.502397370000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.002397370000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 19 coordinates: [ 0.965805390000000, 0.274302430000000, 0.002239440000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 20 coordinates: [ 0.965805390000000, 0.225697570000000, 0.502239440000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 21 coordinates: [ 0.750000000000000, 0.373167930000000, 0.671691090000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.126832070000000, 0.171691090000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 23 coordinates: [ 0.534194610000000, 0.225697570000000, 0.502239440000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 24 coordinates: [ 0.534194610000000, 0.274302430000000, 0.002239440000000 ] mass: 22.989769 reduced_to: 16 - symbol: Si # 25 coordinates: [ 0.750000000000000, 0.634287200000000, 0.941516320000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.619706570000000, 0.659335300000000, 0.703423070000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.619706570000000, 0.840664700000000, 0.203423070000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.880293430000000, 0.840664700000000, 0.203423070000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.379806890000000, 0.860456010000000, 0.811410620000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.750000000000000, 0.544838350000000, 0.724287360000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.250000000000000, 0.975389740000000, 0.778092260000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.250000000000000, 0.882756700000000, 0.571646520000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.750000000000000, 0.955161650000000, 0.224287360000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.250000000000000, 0.524610260000000, 0.278092260000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.250000000000000, 0.617243300000000, 0.071646520000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.120193110000000, 0.860456010000000, 0.811410620000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.120193110000000, 0.639543990000000, 0.311410620000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.880293430000000, 0.659335300000000, 0.703423070000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 39 coordinates: [ 0.379806890000000, 0.639543990000000, 0.311410620000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.750000000000000, 0.865712800000000, 0.441516320000000 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 41 coordinates: [ 0.250000000000000, 0.134287200000000, 0.441516320000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 42 coordinates: [ 0.119706570000000, 0.159335300000000, 0.203423070000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 43 coordinates: [ 0.119706570000000, 0.340664700000000, 0.703423070000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 44 coordinates: [ 0.380293430000000, 0.340664700000000, 0.703423070000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 45 coordinates: [ 0.879806890000000, 0.360456010000000, 0.311410620000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 46 coordinates: [ 0.250000000000000, 0.044838350000000, 0.224287360000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 47 coordinates: [ 0.750000000000000, 0.475389740000000, 0.278092260000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 48 coordinates: [ 0.750000000000000, 0.382756700000000, 0.071646520000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 49 coordinates: [ 0.250000000000000, 0.455161650000000, 0.724287360000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 50 coordinates: [ 0.750000000000000, 0.024610260000000, 0.778092260000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 51 coordinates: [ 0.750000000000000, 0.117243300000000, 0.571646520000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 52 coordinates: [ 0.620193110000000, 0.360456010000000, 0.311410620000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 53 coordinates: [ 0.620193110000000, 0.139543990000000, 0.811410620000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 54 coordinates: [ 0.380293430000000, 0.159335300000000, 0.203423070000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 55 coordinates: [ 0.879806890000000, 0.139543990000000, 0.811410620000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 56 coordinates: [ 0.250000000000000, 0.365712800000000, 0.941516320000000 ] mass: 28.085500 reduced_to: 40supercell: lattice: - [ 9.443325509999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.850707390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.875551200000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.499705820000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.999705820000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.750000000000000, 0.669156020000000, 0.165470340000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.750000000000000, 0.669156020000000, 0.665470340000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.750000000000000, 0.830843980000000, 0.415470340000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.750000000000000, 0.830843980000000, 0.915470340000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249705820000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749705820000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.249705820000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.749705820000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 11 coordinates: [ 0.250000000000000, 0.169156020000000, 0.415470340000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 12 coordinates: [ 0.250000000000000, 0.169156020000000, 0.915470340000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 13 coordinates: [ 0.250000000000000, 0.330843980000000, 0.165470340000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 14 coordinates: [ 0.250000000000000, 0.330843980000000, 0.665470340000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.499705820000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.999705820000000 ] mass: 137.327000 reduced_to: 7 - symbol: Na # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.001198685000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.501198685000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.251198685000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.751198685000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.465805390000000, 0.774302430000000, 0.251119720000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.465805390000000, 0.774302430000000, 0.751119720000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.465805390000000, 0.725697570000000, 0.001119720000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.465805390000000, 0.725697570000000, 0.501119720000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 25 coordinates: [ 0.250000000000000, 0.873167930000000, 0.085845545000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.250000000000000, 0.873167930000000, 0.585845545000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.626832070000000, 0.335845545000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.250000000000000, 0.626832070000000, 0.835845545000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 29 coordinates: [ 0.034194610000000, 0.725697570000000, 0.001119720000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.034194610000000, 0.725697570000000, 0.501119720000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.034194610000000, 0.774302430000000, 0.251119720000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.034194610000000, 0.774302430000000, 0.751119720000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 33 coordinates: [ 0.500000000000000, 0.500000000000000, 0.251198685000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.751198685000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.001198685000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.501198685000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 37 coordinates: [ 0.965805390000000, 0.274302430000000, 0.001119720000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 38 coordinates: [ 0.965805390000000, 0.274302430000000, 0.501119720000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 39 coordinates: [ 0.965805390000000, 0.225697570000000, 0.251119720000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 40 coordinates: [ 0.965805390000000, 0.225697570000000, 0.751119720000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 41 coordinates: [ 0.750000000000000, 0.373167930000000, 0.335845545000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 42 coordinates: [ 0.750000000000000, 0.373167930000000, 0.835845545000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 43 coordinates: [ 0.750000000000000, 0.126832070000000, 0.085845545000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 44 coordinates: [ 0.750000000000000, 0.126832070000000, 0.585845545000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 45 coordinates: [ 0.534194610000000, 0.225697570000000, 0.251119720000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 46 coordinates: [ 0.534194610000000, 0.225697570000000, 0.751119720000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 47 coordinates: [ 0.534194610000000, 0.274302430000000, 0.001119720000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 48 coordinates: [ 0.534194610000000, 0.274302430000000, 0.501119720000000 ] mass: 22.989769 reduced_to: 31 - symbol: Si # 49 coordinates: [ 0.750000000000000, 0.634287200000000, 0.470758160000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.750000000000000, 0.634287200000000, 0.970758160000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.619706570000000, 0.659335300000000, 0.351711535000000 ] mass: 28.085500 reduced_to: 51 - symbol: Si # 52 coordinates: [ 0.619706570000000, 0.659335300000000, 0.851711535000000 ] mass: 28.085500 reduced_to: 51 - symbol: Si # 53 coordinates: [ 0.619706570000000, 0.840664700000000, 0.101711535000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.619706570000000, 0.840664700000000, 0.601711535000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 55 coordinates: [ 0.880293430000000, 0.840664700000000, 0.101711535000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 56 coordinates: [ 0.880293430000000, 0.840664700000000, 0.601711535000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 57 coordinates: [ 0.379806890000000, 0.860456010000000, 0.405705310000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.379806890000000, 0.860456010000000, 0.905705310000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.750000000000000, 0.544838350000000, 0.362143680000000 ] mass: 28.085500 reduced_to: 59 - symbol: Si # 60 coordinates: [ 0.750000000000000, 0.544838350000000, 0.862143680000000 ] mass: 28.085500 reduced_to: 59 - symbol: Si # 61 coordinates: [ 0.250000000000000, 0.975389740000000, 0.389046130000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.250000000000000, 0.975389740000000, 0.889046130000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.250000000000000, 0.882756700000000, 0.285823260000000 ] mass: 28.085500 reduced_to: 63 - symbol: Si # 64 coordinates: [ 0.250000000000000, 0.882756700000000, 0.785823260000000 ] mass: 28.085500 reduced_to: 63 - symbol: Si # 65 coordinates: [ 0.750000000000000, 0.955161650000000, 0.112143680000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.750000000000000, 0.955161650000000, 0.612143680000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.250000000000000, 0.524610260000000, 0.139046130000000 ] mass: 28.085500 reduced_to: 67 - symbol: Si # 68 coordinates: [ 0.250000000000000, 0.524610260000000, 0.639046130000000 ] mass: 28.085500 reduced_to: 67 - symbol: Si # 69 coordinates: [ 0.250000000000000, 0.617243300000000, 0.035823260000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 70 coordinates: [ 0.250000000000000, 0.617243300000000, 0.535823260000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 71 coordinates: [ 0.120193110000000, 0.860456010000000, 0.405705310000000 ] mass: 28.085500 reduced_to: 71 - symbol: Si # 72 coordinates: [ 0.120193110000000, 0.860456010000000, 0.905705310000000 ] mass: 28.085500 reduced_to: 71 - symbol: Si # 73 coordinates: [ 0.120193110000000, 0.639543990000000, 0.155705310000000 ] mass: 28.085500 reduced_to: 73 - 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