# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e572a084-b08b-404e-8810-a655355004d2/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 Cd(GaO2)2 / P3m1 (156) / materials id 531238](https://mdr.nims.go.jp/datasets/777b2977-abe8-4719-87db-5354993f7244) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.096503250000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.048251620000000, 5.279726690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 30.059229559999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.957502920000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.981350840000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.789720110000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.810330020000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.622460580000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499858190000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.668390900000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.458564950000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.292416230000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333542770000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125441030000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.165777940000000 ] mass: 112.411000 - symbol: Ga # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.002180890000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.829016910000000, 0.170983090000000, 0.895832230000000 ] mass: 69.723000 - symbol: Ga # 15 coordinates: [ 0.341966200000000, 0.170983090000000, 0.895832230000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.836624990000000 ] mass: 69.723000 - symbol: Ga # 17 coordinates: [ 0.829016910000000, 0.658033800000000, 0.895832230000000 ] mass: 69.723000 - symbol: Ga # 18 coordinates: [ 0.164261430000000, 0.835738570000000, 0.726531410000000 ] mass: 69.723000 - symbol: Ga # 19 coordinates: [ 0.671477150000000, 0.835738570000000, 0.726531410000000 ] mass: 69.723000 - symbol: Ga # 20 coordinates: [ 0.164261430000000, 0.328522850000000, 0.726531410000000 ] mass: 69.723000 - symbol: Ga # 21 coordinates: [ 0.500225800000000, 0.499774200000000, 0.562175840000000 ] mass: 69.723000 - symbol: Ga # 22 coordinates: [ 0.999548390000000, 0.499774200000000, 0.562175840000000 ] mass: 69.723000 - symbol: Ga # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.644602750000000 ] mass: 69.723000 - symbol: Ga # 24 coordinates: [ 0.500225800000000, 0.000451610000000, 0.562175840000000 ] mass: 69.723000 - symbol: Ga # 25 coordinates: [ 0.833235120000000, 0.166764880000000, 0.396053240000000 ] mass: 69.723000 - symbol: Ga # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.479128600000000 ] mass: 69.723000 - symbol: Ga # 27 coordinates: [ 0.333529750000000, 0.166764880000000, 0.396053240000000 ] mass: 69.723000 - symbol: Ga # 28 coordinates: [ 0.833235120000000, 0.666470250000000, 0.396053240000000 ] mass: 69.723000 - symbol: Ga # 29 coordinates: [ 0.166093690000000, 0.833906310000000, 0.229975670000000 ] mass: 69.723000 - symbol: Ga # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.313138270000000 ] mass: 69.723000 - symbol: Ga # 31 coordinates: [ 0.667812610000000, 0.833906310000000, 0.229975670000000 ] mass: 69.723000 - symbol: Ga # 32 coordinates: [ 0.166093690000000, 0.332187390000000, 0.229975670000000 ] mass: 69.723000 - symbol: Ga # 33 coordinates: [ 0.496115420000000, 0.503884580000000, 0.064266600000000 ] mass: 69.723000 - symbol: Ga # 34 coordinates: [ 0.007769140000000, 0.503884580000000, 0.064266600000000 ] mass: 69.723000 - symbol: Ga # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.148057140000000 ] mass: 69.723000 - symbol: Ga # 36 coordinates: [ 0.496115420000000, 0.992230860000000, 0.064266600000000 ] mass: 69.723000 - symbol: O # 37 coordinates: [ 0.516779090000000, 0.033558180000000, 0.929856050000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.966441820000000, 0.483220910000000, 0.929856050000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.860670360000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.516779090000000, 0.483220910000000, 0.929856050000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.161806660000000, 0.838193340000000, 0.860762530000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.847052130000000, 0.694104260000000, 0.758899560000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.937021690000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.676386680000000, 0.838193340000000, 0.860762530000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.305895740000000, 0.152947870000000, 0.758899560000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.692363670000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.161806660000000, 0.323613320000000, 0.860762530000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.847052130000000, 0.152947870000000, 0.758899560000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.472471740000000, 0.527528260000000, 0.689503290000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.191022140000000, 0.382044290000000, 0.599847420000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.772848020000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.617955710000000, 0.808977860000000, 0.599847420000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.055056520000000, 0.527528260000000, 0.689503290000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.529124250000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.472471740000000, 0.944943480000000, 0.689503290000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.191022140000000, 0.808977860000000, 0.599847420000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.809133430000000, 0.190866570000000, 0.523313540000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.523790350000000, 0.047580700000000, 0.434185790000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.666666670000000, 0.333333330000000, 0.595552280000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.952419300000000, 0.476209650000000, 0.434185790000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.381733130000000, 0.190866570000000, 0.523313540000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.666666670000000, 0.333333330000000, 0.363209580000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.809133430000000, 0.618266870000000, 0.523313540000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.523790350000000, 0.476209650000000, 0.434185790000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.857211940000000, 0.714423870000000, 0.268175480000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.142715930000000, 0.857284070000000, 0.357117890000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428373270000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.714568150000000, 0.857284070000000, 0.357117890000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.285576130000000, 0.142788060000000, 0.268175480000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.000000000000000, 0.196835510000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.142715930000000, 0.285431850000000, 0.357117890000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.857211940000000, 0.142788060000000, 0.268175480000000 ] mass: 15.999400 - symbol: O # 73 coordinates: [ 0.192197130000000, 0.384394270000000, 0.103455130000000 ] mass: 15.999400 - symbol: O # 74 coordinates: [ 0.477311980000000, 0.522688020000000, 0.191213400000000 ] mass: 15.999400 - symbol: O # 75 coordinates: [ 0.333333330000000, 0.666666670000000, 0.261992730000000 ] mass: 15.999400 - symbol: O # 76 coordinates: [ 0.045376060000000, 0.522688020000000, 0.191213400000000 ] mass: 15.999400 - symbol: O # 77 coordinates: [ 0.333333330000000, 0.666666670000000, 0.030202250000000 ] mass: 15.999400 - symbol: O # 78 coordinates: [ 0.615605730000000, 0.807802870000000, 0.103455130000000 ] mass: 15.999400 - symbol: O # 79 coordinates: [ 0.477311980000000, 0.954623940000000, 0.191213400000000 ] mass: 15.999400 - symbol: O # 80 coordinates: [ 0.192197130000000, 0.807802870000000, 0.103455130000000 ] mass: 15.999400 - symbol: O # 81 coordinates: [ 0.835939310000000, 0.164060690000000, 0.028878820000000 ] mass: 15.999400 - symbol: O # 82 coordinates: [ 0.328121390000000, 0.164060690000000, 0.028878820000000 ] mass: 15.999400 - symbol: O # 83 coordinates: [ 0.666666670000000, 0.333333330000000, 0.092585690000000 ] mass: 15.999400 - symbol: O # 84 coordinates: [ 0.835939310000000, 0.671878610000000, 0.028878820000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.164028453523747, 0.094701871619013, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.189403743548703, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.033267652386231 ] # c*unit_cell: lattice: - [ 6.096503250000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.048251620000000, 5.279726690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 30.059229559999999 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.957502920000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.981350840000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.789720110000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.810330020000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.622460580000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499858190000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.668390900000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.458564950000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.292416230000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.333542770000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125441030000000 ] mass: 112.411000 reduced_to: 11 - symbol: Cd # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.165777940000000 ] mass: 112.411000 reduced_to: 12 - symbol: Ga # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.002180890000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.829016910000000, 0.170983090000000, 0.895832230000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.341966200000000, 0.170983090000000, 0.895832230000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.836624990000000 ] mass: 69.723000 reduced_to: 16 - symbol: Ga # 17 coordinates: [ 0.829016910000000, 0.658033800000000, 0.895832230000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.164261430000000, 0.835738570000000, 0.726531410000000 ] mass: 69.723000 reduced_to: 18 - symbol: Ga # 19 coordinates: [ 0.671477150000000, 0.835738570000000, 0.726531410000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.164261430000000, 0.328522850000000, 0.726531410000000 ] mass: 69.723000 reduced_to: 20 - symbol: Ga # 21 coordinates: [ 0.500225800000000, 0.499774200000000, 0.562175840000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.999548390000000, 0.499774200000000, 0.562175840000000 ] mass: 69.723000 reduced_to: 22 - symbol: Ga # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.644602750000000 ] mass: 69.723000 reduced_to: 23 - symbol: Ga # 24 coordinates: [ 0.500225800000000, 0.000451610000000, 0.562175840000000 ] mass: 69.723000 reduced_to: 24 - symbol: Ga # 25 coordinates: [ 0.833235120000000, 0.166764880000000, 0.396053240000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.479128600000000 ] mass: 69.723000 reduced_to: 26 - symbol: Ga # 27 coordinates: [ 0.333529750000000, 0.166764880000000, 0.396053240000000 ] mass: 69.723000 reduced_to: 27 - symbol: Ga # 28 coordinates: [ 0.833235120000000, 0.666470250000000, 0.396053240000000 ] mass: 69.723000 reduced_to: 28 - symbol: Ga # 29 coordinates: [ 0.166093690000000, 0.833906310000000, 0.229975670000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.313138270000000 ] mass: 69.723000 reduced_to: 30 - symbol: Ga # 31 coordinates: [ 0.667812610000000, 0.833906310000000, 0.229975670000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 32 coordinates: [ 0.166093690000000, 0.332187390000000, 0.229975670000000 ] mass: 69.723000 reduced_to: 32 - symbol: Ga # 33 coordinates: [ 0.496115420000000, 0.503884580000000, 0.064266600000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 34 coordinates: [ 0.007769140000000, 0.503884580000000, 0.064266600000000 ] mass: 69.723000 reduced_to: 34 - symbol: Ga # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.148057140000000 ] mass: 69.723000 reduced_to: 35 - symbol: Ga # 36 coordinates: [ 0.496115420000000, 0.992230860000000, 0.064266600000000 ] mass: 69.723000 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.516779090000000, 0.033558180000000, 0.929856050000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.966441820000000, 0.483220910000000, 0.929856050000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.860670360000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.516779090000000, 0.483220910000000, 0.929856050000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.161806660000000, 0.838193340000000, 0.860762530000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.847052130000000, 0.694104260000000, 0.758899560000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.937021690000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.676386680000000, 0.838193340000000, 0.860762530000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.305895740000000, 0.152947870000000, 0.758899560000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.692363670000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.161806660000000, 0.323613320000000, 0.860762530000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.847052130000000, 0.152947870000000, 0.758899560000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.472471740000000, 0.527528260000000, 0.689503290000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.191022140000000, 0.382044290000000, 0.599847420000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.333333330000000, 0.666666670000000, 0.772848020000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.617955710000000, 0.808977860000000, 0.599847420000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.055056520000000, 0.527528260000000, 0.689503290000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.333333330000000, 0.666666670000000, 0.529124250000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.472471740000000, 0.944943480000000, 0.689503290000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.191022140000000, 0.808977860000000, 0.599847420000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.809133430000000, 0.190866570000000, 0.523313540000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.523790350000000, 0.047580700000000, 0.434185790000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.666666670000000, 0.333333330000000, 0.595552280000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.952419300000000, 0.476209650000000, 0.434185790000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.381733130000000, 0.190866570000000, 0.523313540000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.666666670000000, 0.333333330000000, 0.363209580000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.809133430000000, 0.618266870000000, 0.523313540000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.523790350000000, 0.476209650000000, 0.434185790000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.857211940000000, 0.714423870000000, 0.268175480000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.142715930000000, 0.857284070000000, 0.357117890000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428373270000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.714568150000000, 0.857284070000000, 0.357117890000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.285576130000000, 0.142788060000000, 0.268175480000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.000000000000000, 0.196835510000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.142715930000000, 0.285431850000000, 0.357117890000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.857211940000000, 0.142788060000000, 0.268175480000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.192197130000000, 0.384394270000000, 0.103455130000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.477311980000000, 0.522688020000000, 0.191213400000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.333333330000000, 0.666666670000000, 0.261992730000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.045376060000000, 0.522688020000000, 0.191213400000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.333333330000000, 0.666666670000000, 0.030202250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.615605730000000, 0.807802870000000, 0.103455130000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.477311980000000, 0.954623940000000, 0.191213400000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.192197130000000, 0.807802870000000, 0.103455130000000 ] mass: 15.999400 reduced_to: 80 - symbol: O # 81 coordinates: [ 0.835939310000000, 0.164060690000000, 0.028878820000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.328121390000000, 0.164060690000000, 0.028878820000000 ] mass: 15.999400 reduced_to: 82 - 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