# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/987eec0f-22df-43fa-96dc-b2b40d76392a/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 SiC / R3m (160) / materials id 570804](https://mdr.nims.go.jp/datasets/40a52435-eb4c-483f-9b36-99bf6c27d774) ## 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: "R3m" number: 160 Hall_symbol: "R 3 -2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.540400080000001, 0.889350403333332, 32.743098693333295 ] # a - [ -1.540400079999998, 0.889350403333332, 32.743098693333295 ] # b - [ 0.000000000000002, -1.778700806666667, 32.743098693333295 ] # c points: - symbol: Si # 1 coordinates: [ 0.615374980000000, 0.615374990000001, 0.615374980000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.153842480000000, 0.153842480000000, 0.153842480000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.923088800000000, 0.923088790000001, 0.923088800000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.769232790000000, 0.769232780000000, 0.769232790000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.717920590000000, 0.717920580000000, 0.717920590000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.076914460000000, 0.076914460000000, 0.076914460000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.358971240000000, 0.358971250000000, 0.358971240000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.999986250000000, 0.999986240000001, 0.999986250000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.307658830000000, 0.307658830000001, 0.307658830000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.461515320000000, 0.461515330000000, 0.461515320000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.230770490000000, 0.230770490000001, 0.230770490000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.871776810000000, 0.871776800000000, 0.871776810000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.512827570000000, 0.512827580000001, 0.512827570000000 ] mass: 28.085500 - symbol: C # 14 coordinates: [ 0.532058730000000, 0.532058740000001, 0.532058730000000 ] mass: 12.010700 - symbol: C # 15 coordinates: [ 0.326890460000000, 0.326890460000001, 0.326890460000000 ] mass: 12.010700 - symbol: C # 16 coordinates: [ 0.173128580000000, 0.173128580000001, 0.173128580000000 ] mass: 12.010700 - symbol: C # 17 coordinates: [ 0.891007470000000, 0.891007460000001, 0.891007470000000 ] mass: 12.010700 - symbol: C # 18 coordinates: [ 0.096200500000000, 0.096200500000000, 0.096200500000000 ] mass: 12.010700 - symbol: C # 19 coordinates: [ 0.942319030000000, 0.942319020000001, 0.942319030000000 ] mass: 12.010700 - symbol: C # 20 coordinates: [ 0.019272600000000, 0.019272600000000, 0.019272600000000 ] mass: 12.010700 - symbol: C # 21 coordinates: [ 0.480746030000000, 0.480746040000000, 0.480746030000000 ] mass: 12.010700 - symbol: C # 22 coordinates: [ 0.634611640000000, 0.634611650000001, 0.634611640000000 ] mass: 12.010700 - symbol: C # 23 coordinates: [ 0.788463940000000, 0.788463930000000, 0.788463940000000 ] mass: 12.010700 - symbol: C # 24 coordinates: [ 0.250056520000000, 0.250056520000001, 0.250056520000000 ] mass: 12.010700 - symbol: C # 25 coordinates: [ 0.378202540000000, 0.378202550000000, 0.378202540000000 ] mass: 12.010700 - symbol: C # 26 coordinates: [ 0.737151340000000, 0.737151330000000, 0.737151340000000 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ 0.324590998463205, 0.187402699815496, 0.010180262303678 ] # a* - [ -0.324590998463204, 0.187402699815496, 0.010180262303678 ] # b* - [ -0.000000000000000, -0.374805399630991, 0.010180262303678 ] # c*unit_cell: lattice: - [ 3.080800160000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540400080000000, 2.668051210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 98.229296079999997 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.282041650000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.153842480000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.256422130000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.102566120000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.051253920000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.076914460000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.025637910000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333319580000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.307658830000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.128181990000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.230770490000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.205110140000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.179494240000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.615374990000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.487175820000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.589755470000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.435899450000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.384587260000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.410247790000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.358971240000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666652910000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.640992170000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.461515320000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.564103820000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.538443470000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.512827570000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.948708320000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.820509150000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.923088800000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769232780000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.717920590000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.743581130000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.692304580000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999986250000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.974325500000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.794848660000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.897437160000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.871776810000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.846160910000000 ] mass: 28.085500 reduced_to: 13 - symbol: C # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.198725400000000 ] mass: 12.010700 reduced_to: 40 - symbol: C # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.326890460000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.173128580000000 ] mass: 12.010700 reduced_to: 42 - symbol: C # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.224340800000000 ] mass: 12.010700 reduced_to: 43 - symbol: C # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.096200500000000 ] mass: 12.010700 reduced_to: 44 - symbol: C # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.275652360000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.019272600000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.147412700000000 ] mass: 12.010700 reduced_to: 47 - symbol: C # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.301278310000000 ] mass: 12.010700 reduced_to: 48 - symbol: C # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.121797270000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250056520000000 ] mass: 12.010700 reduced_to: 50 - symbol: C # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.044869210000000 ] mass: 12.010700 reduced_to: 51 - symbol: C # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.070484670000000 ] mass: 12.010700 reduced_to: 52 - symbol: C # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.532058740000000 ] mass: 12.010700 reduced_to: 40 - symbol: C # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.660223790000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 55 coordinates: [ 0.666666670000000, 0.333333330000000, 0.506461920000000 ] mass: 12.010700 reduced_to: 42 - symbol: C # 56 coordinates: [ 0.333333330000000, 0.666666670000000, 0.557674130000000 ] mass: 12.010700 reduced_to: 43 - symbol: C # 57 coordinates: [ 0.666666670000000, 0.333333330000000, 0.429533830000000 ] mass: 12.010700 reduced_to: 44 - symbol: C # 58 coordinates: [ 0.333333330000000, 0.666666670000000, 0.608985690000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 59 coordinates: [ 0.666666670000000, 0.333333330000000, 0.352605940000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 60 coordinates: [ 0.000000000000000, 0.000000000000000, 0.480746030000000 ] mass: 12.010700 reduced_to: 47 - symbol: C # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.634611650000000 ] mass: 12.010700 reduced_to: 48 - symbol: C # 62 coordinates: [ 0.333333330000000, 0.666666670000000, 0.455130600000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 63 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583389860000000 ] mass: 12.010700 reduced_to: 50 - symbol: C # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.378202540000000 ] mass: 12.010700 reduced_to: 51 - symbol: C # 65 coordinates: [ 0.333333330000000, 0.666666670000000, 0.403818000000000 ] mass: 12.010700 reduced_to: 52 - symbol: C # 66 coordinates: [ 0.666666670000000, 0.333333330000000, 0.865392070000000 ] mass: 12.010700 reduced_to: 40 - symbol: C # 67 coordinates: [ 0.333333330000000, 0.666666670000000, 0.993557130000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 68 coordinates: [ 0.333333330000000, 0.666666670000000, 0.839795250000000 ] mass: 12.010700 reduced_to: 42 - symbol: C # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.891007470000000 ] mass: 12.010700 reduced_to: 43 - symbol: C # 70 coordinates: [ 0.333333330000000, 0.666666670000000, 0.762867170000000 ] mass: 12.010700 reduced_to: 44 - symbol: C # 71 coordinates: [ 0.000000000000000, 0.000000000000000, 0.942319020000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 72 coordinates: [ 0.333333330000000, 0.666666670000000, 0.685939270000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 73 coordinates: [ 0.666666670000000, 0.333333330000000, 0.814079370000000 ] mass: 12.010700 reduced_to: 47 - symbol: C # 74 coordinates: [ 0.666666670000000, 0.333333330000000, 0.967944980000000 ] mass: 12.010700 reduced_to: 48 - symbol: C # 75 coordinates: [ 0.000000000000000, 0.000000000000000, 0.788463930000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 76 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916723190000000 ] mass: 12.010700 reduced_to: 50 - symbol: C # 77 coordinates: [ 0.666666670000000, 0.333333330000000, 0.711535870000000 ] mass: 12.010700 reduced_to: 51 - symbol: C # 78 coordinates: [ 0.000000000000000, 0.000000000000000, 0.737151340000000 ] mass: 12.010700 reduced_to: 52supercell: lattice: - [ 3.080800160000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.540400080000000, 2.668051210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 98.229296079999997 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.282041650000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.153842480000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.256422130000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.102566120000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.051253920000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.076914460000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.025637910000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333319580000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.307658830000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.128181990000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.230770490000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.205110140000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.179494240000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.615374990000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.487175820000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.589755470000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.435899450000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.384587260000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.410247790000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.358971240000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666652910000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.640992170000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.461515320000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.564103820000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.538443470000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.512827570000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.948708320000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.820509150000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.923088800000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769232780000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.717920590000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.743581130000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.692304580000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999986250000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.974325500000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.794848660000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.897437160000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.871776810000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.846160910000000 ] mass: 28.085500 reduced_to: 13 - symbol: C # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.198725400000000 ] mass: 12.010700 reduced_to: 40 - symbol: C # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.326890460000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.173128580000000 ] mass: 12.010700 reduced_to: 42 - symbol: C # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.224340800000000 ] mass: 12.010700 reduced_to: 43 - symbol: C # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.096200500000000 ] mass: 12.010700 reduced_to: 44 - symbol: C # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.275652360000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.019272600000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 47 coordinates: [ 0.333333330000000, 0.666666670000000, 0.147412700000000 ] mass: 12.010700 reduced_to: 47 - symbol: C # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.301278310000000 ] mass: 12.010700 reduced_to: 48 - symbol: C # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.121797270000000 ] mass: 12.010700 reduced_to: 49 - symbol: C # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250056520000000 ] mass: 12.010700 reduced_to: 50 - symbol: C # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.044869210000000 ] mass: 12.010700 reduced_to: 51 - symbol: C # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.070484670000000 ] mass: 12.010700 reduced_to: 52 - symbol: C # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.532058740000000 ] mass: 12.010700 reduced_to: 40 - symbol: C # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.660223790000000 ] mass: 12.010700 reduced_to: 41 - symbol: C # 55 coordinates: [ 0.666666670000000, 0.333333330000000, 0.506461920000000 ] mass: 12.010700 reduced_to: 42 - symbol: C # 56 coordinates: [ 0.333333330000000, 0.666666670000000, 0.557674130000000 ] mass: 12.010700 reduced_to: 43 - symbol: C # 57 coordinates: [ 0.666666670000000, 0.333333330000000, 0.429533830000000 ] mass: 12.010700 reduced_to: 44 - symbol: C # 58 coordinates: [ 0.333333330000000, 0.666666670000000, 0.608985690000000 ] mass: 12.010700 reduced_to: 45 - symbol: C # 59 coordinates: [ 0.666666670000000, 0.333333330000000, 0.352605940000000 ] mass: 12.010700 reduced_to: 46 - symbol: C # 60 coordinates: [ 0.000000000000000, 0.000000000000000, 0.480746030000000 ] mass: 12.010700 reduced_to: 47 - symbol: C # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.634611650000000 ] mass: 12.010700 reduced_to: 48 - 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