# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a933777a-c5fb-420c-95b7-36e74b45f7dc/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 NaNd(Si3O7)2 / Ibam (72) / materials id 560226](https://mdr.nims.go.jp/datasets/08ebe9b5-10f1-4a4c-9cc3-f0e9a8d71be3) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"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, 1 ]primitive_cell: lattice: - [ -3.840684415000000, 7.726552980000000, 9.852517024999999 ] # a - [ 3.840684415000000, -7.726552980000000, 9.852517024999999 ] # b - [ 3.840684415000000, 7.726552980000000, -9.852517024999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Nd # 5 coordinates: [ 0.980121830000000, 0.250000000000000, 0.730121830000000 ] mass: 144.242000 - symbol: Nd # 6 coordinates: [ 0.019878170000000, 0.750000000000000, 0.269878170000000 ] mass: 144.242000 - symbol: Nd # 7 coordinates: [ 0.480121830000000, 0.750000000000000, 0.730121830000000 ] mass: 144.242000 - symbol: Nd # 8 coordinates: [ 0.519878170000000, 0.250000000000000, 0.269878170000000 ] mass: 144.242000 - symbol: Si # 9 coordinates: [ 0.471216810000000, 0.503151210000000, 0.271344560000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.931221780000000, 0.091341310000000, 0.317846030000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.528783190000000, 0.496848790000000, 0.728655440000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.726504720000000, 0.408658690000000, 0.839880470000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.334798620000000, 0.231808850000000, 0.566607470000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.028783190000000, 0.300127750000000, 0.031934400000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.431221780000000, 0.113375750000000, 0.839880470000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.568778220000000, 0.886624250000000, 0.160119530000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.268193350000000, 0.996848790000000, 0.968065600000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.773495280000000, 0.613375750000000, 0.682153970000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.834798620000000, 0.268191150000000, 0.102989770000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.068778220000000, 0.908658690000000, 0.682153970000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.633110150000000, 0.180238250000000, 0.813348400000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.226504720000000, 0.386624250000000, 0.317846030000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.665201380000000, 0.768191150000000, 0.433392530000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.971216810000000, 0.699872250000000, 0.968065600000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.133110150000000, 0.319761750000000, 0.452871900000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.366889850000000, 0.819761750000000, 0.186651600000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.768193350000000, 0.800127750000000, 0.271344560000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.165201380000000, 0.731808850000000, 0.897010230000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.273495280000000, 0.591341310000000, 0.160119530000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.731806650000000, 0.003151210000000, 0.031934400000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.866889850000000, 0.680238250000000, 0.547128100000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.231806650000000, 0.199872250000000, 0.728655440000000 ] mass: 28.085500 - symbol: O # 33 coordinates: [ 0.810842860000000, 0.101530100000000, 0.042158400000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.799017770000000, 0.273943430000000, 0.709571300000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.642329890000000, 0.321646440000000, 0.836639690000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.508163450000000, 0.550988300000000, 0.437322230000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.307611210000000, 0.117561470000000, 0.764524480000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.485006750000000, 0.805690200000000, 0.163360310000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.113666070000000, 0.070841220000000, 0.562677770000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.463023090000000, 0.274393320000000, 0.073350050000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.192388790000000, 0.956913270000000, 0.809950260000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.364592960000000, 0.029935000000000, 0.394527960000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.440628300000000, 0.398469900000000, 0.709312760000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.386333930000000, 0.949011700000000, 0.957175150000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.008163450000000, 0.570841220000000, 0.957175150000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.135407040000000, 0.529935000000000, 0.665342040000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.635407040000000, 0.970065000000000, 0.605472040000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.189157140000000, 0.898469900000000, 0.957841600000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.200982230000000, 0.726056570000000, 0.290428700000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.940628300000000, 0.231315540000000, 0.042158400000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.864592960000000, 0.470065000000000, 0.334657960000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.935627870000000, 0.226056570000000, 0.525074340000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.730400330000000, 0.258949620000000, 0.989349950000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.646963010000000, 0.456913270000000, 0.764524480000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.807611210000000, 0.043086730000000, 0.190049740000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.357670110000000, 0.678353560000000, 0.163360310000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.142329890000000, 0.305690200000000, 0.320683450000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.564372130000000, 0.089446470000000, 0.290428700000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.798956730000000, 0.610326960000000, 0.073350050000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.491836550000000, 0.449011700000000, 0.562677770000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.769599670000000, 0.758949620000000, 0.528549290000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.514993250000000, 0.194309800000000, 0.836639690000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.146963010000000, 0.382438530000000, 0.190049740000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.014993250000000, 0.178353560000000, 0.320683450000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.269599670000000, 0.741050380000000, 0.010650050000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.963023090000000, 0.889673040000000, 0.188629770000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.985006750000000, 0.821646440000000, 0.679316550000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.991836550000000, 0.429158780000000, 0.042824850000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.700982230000000, 0.410553530000000, 0.474925660000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.701043270000000, 0.774393320000000, 0.811370230000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.613666070000000, 0.050988300000000, 0.042824850000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.299017770000000, 0.589446470000000, 0.525074340000000 ] mass: 15.999400 - symbol: O # 73 coordinates: [ 0.310842860000000, 0.268684460000000, 0.709312760000000 ] mass: 15.999400 - symbol: O # 74 coordinates: [ 0.689157140000000, 0.731315540000000, 0.290687240000000 ] mass: 15.999400 - symbol: O # 75 coordinates: [ 0.536976910000000, 0.725606680000000, 0.926649950000000 ] mass: 15.999400 - symbol: O # 76 coordinates: [ 0.886333930000000, 0.929158780000000, 0.437322230000000 ] mass: 15.999400 - symbol: O # 77 coordinates: [ 0.201043270000000, 0.389673040000000, 0.926649950000000 ] mass: 15.999400 - symbol: O # 78 coordinates: [ 0.559371700000000, 0.601530100000000, 0.290687240000000 ] mass: 15.999400 - symbol: O # 79 coordinates: [ 0.059371700000000, 0.768684460000000, 0.957841600000000 ] mass: 15.999400 - symbol: O # 80 coordinates: [ 0.435627870000000, 0.910553530000000, 0.709571300000000 ] mass: 15.999400 - symbol: O # 81 coordinates: [ 0.064372130000000, 0.773943430000000, 0.474925660000000 ] mass: 15.999400 - symbol: O # 82 coordinates: [ 0.857670110000000, 0.694309800000000, 0.679316550000000 ] mass: 15.999400 - symbol: O # 83 coordinates: [ 0.230400330000000, 0.241050380000000, 0.471450710000000 ] mass: 15.999400 - symbol: O # 84 coordinates: [ 0.353036990000000, 0.543086730000000, 0.235475520000000 ] mass: 15.999400 - symbol: O # 85 coordinates: [ 0.298956730000000, 0.225606680000000, 0.188629770000000 ] mass: 15.999400 - symbol: O # 86 coordinates: [ 0.036976910000000, 0.110326960000000, 0.811370230000000 ] mass: 15.999400 - symbol: O # 87 coordinates: [ 0.692388790000000, 0.882438530000000, 0.235475520000000 ] mass: 15.999400 - symbol: O # 88 coordinates: [ 0.853036990000000, 0.617561470000000, 0.809950260000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.064711909863847, 0.050748453286738 ] # a* - [ 0.130185130037559, 0.000000000000000, 0.050748453286738 ] # b* - [ 0.130185130037559, 0.064711909863847, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.681368830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.453105960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.705034049999998 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Nd # 9 coordinates: [ 0.000000000000000, 0.730121830000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 10 coordinates: [ 0.000000000000000, 0.269878170000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 10 - symbol: Nd # 11 coordinates: [ 0.000000000000000, 0.730121830000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 11 - symbol: Nd # 12 coordinates: [ 0.000000000000000, 0.269878170000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 12 - symbol: Nd # 13 coordinates: [ 0.500000000000000, 0.230121830000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 9 - symbol: Nd # 14 coordinates: [ 0.500000000000000, 0.769878170000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 10 - symbol: Nd # 15 coordinates: [ 0.500000000000000, 0.230121830000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 11 - symbol: Nd # 16 coordinates: [ 0.500000000000000, 0.769878170000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 12 - symbol: Si # 17 coordinates: [ 0.651639480000000, 0.619705080000000, 0.851511730000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.738982780000000, 0.578863250000000, 0.352358530000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.348360520000000, 0.380294920000000, 0.148488270000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.261017220000000, 0.578863250000000, 0.147641470000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.231808850000000, 0.334798620000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.651639480000000, 0.380294920000000, 0.648488270000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.261017220000000, 0.578863250000000, 0.852358530000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.738982780000000, 0.421136750000000, 0.147641470000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.348360520000000, 0.619705080000000, 0.648488270000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.261017220000000, 0.421136750000000, 0.352358530000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.268191150000000, 0.834798620000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.261017220000000, 0.421136750000000, 0.647641470000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.180238250000000, 0.633110150000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.738982780000000, 0.578863250000000, 0.647641470000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.768191150000000, 0.665201380000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.348360520000000, 0.619705080000000, 0.351511730000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 33 coordinates: [ 0.319761750000000, 0.133110150000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.819761750000000, 0.366889850000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 35 coordinates: [ 0.651639480000000, 0.619705080000000, 0.148488270000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.731808850000000, 0.165201380000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 37 coordinates: [ 0.738982780000000, 0.421136750000000, 0.852358530000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.651639480000000, 0.380294920000000, 0.351511730000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 39 coordinates: [ 0.680238250000000, 0.866889850000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.348360520000000, 0.380294920000000, 0.851511730000000 ] mass: 28.085500 reduced_to: 40 - symbol: Si # 41 coordinates: [ 0.151639480000000, 0.119705080000000, 0.351511730000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 42 coordinates: [ 0.238982780000000, 0.078863250000000, 0.852358530000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 43 coordinates: [ 0.848360520000000, 0.880294920000000, 0.648488270000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 44 coordinates: [ 0.761017220000000, 0.078863250000000, 0.647641470000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 45 coordinates: [ 0.731808850000000, 0.834798620000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 46 coordinates: [ 0.151639480000000, 0.880294920000000, 0.148488270000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 47 coordinates: [ 0.761017220000000, 0.078863250000000, 0.352358530000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 48 coordinates: [ 0.238982780000000, 0.921136750000000, 0.647641470000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 49 coordinates: [ 0.848360520000000, 0.119705080000000, 0.148488270000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 50 coordinates: [ 0.761017220000000, 0.921136750000000, 0.852358530000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 51 coordinates: [ 0.768191150000000, 0.334798620000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 52 coordinates: [ 0.761017220000000, 0.921136750000000, 0.147641470000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 53 coordinates: [ 0.680238250000000, 0.133110150000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 54 coordinates: [ 0.238982780000000, 0.078863250000000, 0.147641470000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 55 coordinates: [ 0.268191150000000, 0.165201380000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 56 coordinates: [ 0.848360520000000, 0.119705080000000, 0.851511730000000 ] mass: 28.085500 reduced_to: 32 - symbol: Si # 57 coordinates: [ 0.819761750000000, 0.633110150000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 58 coordinates: [ 0.319761750000000, 0.866889850000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 34 - symbol: Si # 59 coordinates: [ 0.151639480000000, 0.119705080000000, 0.648488270000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 60 coordinates: [ 0.231808850000000, 0.665201380000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 36 - symbol: Si # 61 coordinates: [ 0.238982780000000, 0.921136750000000, 0.352358530000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 62 coordinates: [ 0.151639480000000, 0.880294920000000, 0.851511730000000 ] mass: 28.085500 reduced_to: 38 - symbol: Si # 63 coordinates: [ 0.180238250000000, 0.366889850000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 64 coordinates: [ 0.848360520000000, 0.880294920000000, 0.351511730000000 ] mass: 28.085500 reduced_to: 40 - symbol: O # 65 coordinates: [ 0.166422820000000, 0.875735580000000, 0.935107280000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.092248480000000, 0.617322820000000, 0.181694950000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.257978120000000, 0.578661570000000, 0.063668320000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.740073540000000, 0.697248690000000, 0.810914760000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.287237370000000, 0.477287110000000, 0.830324100000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.742021880000000, 0.421338430000000, 0.063668320000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.259926460000000, 0.302751310000000, 0.810914760000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.442360140000000, 0.630989910000000, 0.832033180000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.287237370000000, 0.522712890000000, 0.669675900000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.029935000000000, 0.364592960000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.333577180000000, 0.375735580000000, 0.064892720000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.759926460000000, 0.197248690000000, 0.189085240000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.759926460000000, 0.197248690000000, 0.810914760000000 ] mass: 15.999400 reduced_to: 77 - 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