# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c0595a4c-5953-4413-86af-37ee6db1bc9c/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 SiO2 / I-4m2 (119) / materials id 639682](https://mdr.nims.go.jp/datasets/a1f7b134-258a-4259-91ff-347dbcd14f27) ## 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: "I-4m2" number: 119 Hall_symbol: "I -4 -2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.610191180000000, 3.610191180000000, 6.086657640000000 ] # a - [ 3.610191180000000, -3.610191180000000, 6.086657640000000 ] # b - [ 3.610191180000000, 3.610191180000000, -6.086657640000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.582092920000000, 0.787850350000000, 0.794242570000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.212149650000000, 0.006392220000000, 0.794242570000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.212149650000000, 0.417907080000000, 0.205757430000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.993607780000000, 0.787850350000000, 0.205757430000000 ] mass: 28.085500 - symbol: O # 6 coordinates: [ 0.078731890000000, 0.261254820000000, 0.182522930000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.738745180000000, 0.921268110000000, 0.817477070000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.103791040000000, 0.921268110000000, 0.182522930000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.078731890000000, 0.896208960000000, 0.817477070000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.732900730000000, 0.732900730000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.267099270000000, 0.267099270000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.433906600000000, 0.566093400000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.433906600000000, 0.933906600000000, 0.867813200000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.066093400000000, 0.566093400000000, 0.132186800000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.066093400000000, 0.933906600000000, 0.500000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.138496820547880, 0.082146890719485 ] # a* - [ 0.138496820547880, 0.000000000000000, 0.082146890719485 ] # b* - [ 0.138496820547880, 0.138496820547880, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.220382360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.220382360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.173315280000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.294242570000000, 0.287850350000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.794242570000000, 0.000000000000000, 0.212149650000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.205757430000000, 0.000000000000000, 0.212149650000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.500000000000000, 0.705757430000000, 0.287850350000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.794242570000000, 0.787850350000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 8 coordinates: [ 0.294242570000000, 0.500000000000000, 0.712149650000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 9 coordinates: [ 0.705757430000000, 0.500000000000000, 0.712149650000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 10 coordinates: [ 0.000000000000000, 0.205757430000000, 0.787850350000000 ] mass: 28.085500 reduced_to: 5 - symbol: O # 11 coordinates: [ 0.182522930000000, 0.000000000000000, 0.078731890000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.317477070000000, 0.421268110000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.682522930000000, 0.421268110000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.817477070000000, 0.000000000000000, 0.078731890000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.232900730000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.267099270000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.316093400000000, 0.183906600000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.683906600000000, 0.183906600000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.316093400000000, 0.816093400000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.683906600000000, 0.816093400000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.682522930000000, 0.500000000000000, 0.578731890000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.817477070000000, 0.921268110000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.182522930000000, 0.921268110000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 24 coordinates: [ 0.317477070000000, 0.500000000000000, 0.578731890000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732900730000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.767099270000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 27 coordinates: [ 0.816093400000000, 0.683906600000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 28 coordinates: [ 0.183906600000000, 0.683906600000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 29 coordinates: [ 0.816093400000000, 0.316093400000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 30 coordinates: [ 0.183906600000000, 0.316093400000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 14.440764720000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.440764720000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.173315280000001 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.250000000000000, 0.147121285000000, 0.287850350000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.750000000000000, 0.147121285000000, 0.287850350000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.250000000000000, 0.647121285000000, 0.287850350000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 8 coordinates: [ 0.750000000000000, 0.647121285000000, 0.287850350000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 9 coordinates: [ 0.397121285000000, 0.000000000000000, 0.212149650000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.897121285000000, 0.000000000000000, 0.212149650000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.397121285000000, 0.500000000000000, 0.212149650000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.897121285000000, 0.500000000000000, 0.212149650000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.102878715000000, 0.000000000000000, 0.212149650000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.602878715000000, 0.000000000000000, 0.212149650000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.102878715000000, 0.500000000000000, 0.212149650000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 16 coordinates: [ 0.602878715000000, 0.500000000000000, 0.212149650000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.250000000000000, 0.352878715000000, 0.287850350000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.750000000000000, 0.352878715000000, 0.287850350000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.250000000000000, 0.852878715000000, 0.287850350000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.750000000000000, 0.852878715000000, 0.287850350000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 25 coordinates: [ 0.000000000000000, 0.397121285000000, 0.787850350000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 26 coordinates: [ 0.500000000000000, 0.397121285000000, 0.787850350000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 27 coordinates: [ 0.000000000000000, 0.897121285000000, 0.787850350000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 28 coordinates: [ 0.500000000000000, 0.897121285000000, 0.787850350000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 29 coordinates: [ 0.147121285000000, 0.250000000000000, 0.712149650000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 30 coordinates: [ 0.647121285000000, 0.250000000000000, 0.712149650000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 31 coordinates: [ 0.147121285000000, 0.750000000000000, 0.712149650000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 32 coordinates: [ 0.647121285000000, 0.750000000000000, 0.712149650000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 33 coordinates: [ 0.352878715000000, 0.250000000000000, 0.712149650000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 34 coordinates: [ 0.852878715000000, 0.250000000000000, 0.712149650000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 35 coordinates: [ 0.352878715000000, 0.750000000000000, 0.712149650000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 36 coordinates: [ 0.852878715000000, 0.750000000000000, 0.712149650000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 37 coordinates: [ 0.000000000000000, 0.102878715000000, 0.787850350000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 38 coordinates: [ 0.500000000000000, 0.102878715000000, 0.787850350000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 39 coordinates: [ 0.000000000000000, 0.602878715000000, 0.787850350000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 40 coordinates: [ 0.500000000000000, 0.602878715000000, 0.787850350000000 ] mass: 28.085500 reduced_to: 17 - symbol: O # 41 coordinates: [ 0.091261465000000, 0.000000000000000, 0.078731890000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.591261465000000, 0.000000000000000, 0.078731890000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.091261465000000, 0.500000000000000, 0.078731890000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.591261465000000, 0.500000000000000, 0.078731890000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.250000000000000, 0.158738535000000, 0.421268110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.750000000000000, 0.158738535000000, 0.421268110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.250000000000000, 0.658738535000000, 0.421268110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.750000000000000, 0.658738535000000, 0.421268110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.250000000000000, 0.341261465000000, 0.421268110000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.750000000000000, 0.341261465000000, 0.421268110000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.250000000000000, 0.841261465000000, 0.421268110000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.750000000000000, 0.841261465000000, 0.421268110000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.408738535000000, 0.000000000000000, 0.078731890000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.908738535000000, 0.000000000000000, 0.078731890000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.408738535000000, 0.500000000000000, 0.078731890000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.908738535000000, 0.500000000000000, 0.078731890000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.232900730000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.232900730000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.232900730000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.232900730000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.267099270000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.267099270000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.267099270000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.267099270000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.158046700000000, 0.091953300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.658046700000000, 0.091953300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.158046700000000, 0.591953300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.658046700000000, 0.591953300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.341953300000000, 0.091953300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.841953300000000, 0.091953300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.341953300000000, 0.591953300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.841953300000000, 0.591953300000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.158046700000000, 0.408046700000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.658046700000000, 0.408046700000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.158046700000000, 0.908046700000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.658046700000000, 0.908046700000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.341953300000000, 0.408046700000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.841953300000000, 0.408046700000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.341953300000000, 0.908046700000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.841953300000000, 0.908046700000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.341261465000000, 0.250000000000000, 0.578731890000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 82 coordinates: [ 0.841261465000000, 0.250000000000000, 0.578731890000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 83 coordinates: [ 0.341261465000000, 0.750000000000000, 0.578731890000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 84 coordinates: [ 0.841261465000000, 0.750000000000000, 0.578731890000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.408738535000000, 0.921268110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.408738535000000, 0.921268110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 87 coordinates: [ 0.000000000000000, 0.908738535000000, 0.921268110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 88 coordinates: [ 0.500000000000000, 0.908738535000000, 0.921268110000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 89 coordinates: [ 0.000000000000000, 0.091261465000000, 0.921268110000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 90 coordinates: [ 0.500000000000000, 0.091261465000000, 0.921268110000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.591261465000000, 0.921268110000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 92 coordinates: [ 0.500000000000000, 0.591261465000000, 0.921268110000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 93 coordinates: [ 0.158738535000000, 0.250000000000000, 0.578731890000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 94 coordinates: [ 0.658738535000000, 0.250000000000000, 0.578731890000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 95 coordinates: [ 0.158738535000000, 0.750000000000000, 0.578731890000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 96 coordinates: [ 0.658738535000000, 0.750000000000000, 0.578731890000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.732900730000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.732900730000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.732900730000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.732900730000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.767099270000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.767099270000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.767099270000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.767099270000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 105 coordinates: [ 0.408046700000000, 0.341953300000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 106 coordinates: [ 0.908046700000000, 0.341953300000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 107 coordinates: [ 0.408046700000000, 0.841953300000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 108 coordinates: [ 0.908046700000000, 0.841953300000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 109 coordinates: [ 0.091953300000000, 0.341953300000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 110 coordinates: [ 0.591953300000000, 0.341953300000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 111 coordinates: [ 0.091953300000000, 0.841953300000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 69 - 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