# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5a2ea1e4-6b6c-4ff2-8890-f6aec0bb5ef6/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 Na4TiO4 / Cmcm (63) / materials id 761683](https://mdr.nims.go.jp/datasets/c752110f-bfed-4be1-bc1b-0ef896dc2f03) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.393654870000000, -4.312890560000000, 0.000000000000000 ] # a - [ 4.393654870000000, 4.312890560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.667452630000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.162906700000000, 0.162906700000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.162906700000000, 0.162906700000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.136007790000000, 0.558512090000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.558512090000000, 0.136007790000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.863992210000000, 0.441487910000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.441487910000000, 0.863992210000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.837093300000000, 0.837093300000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.837093300000000, 0.837093300000000, 0.500000000000000 ] mass: 22.989769 - symbol: Ti # 9 coordinates: [ 0.329389260000000, 0.670610740000000, 0.750000000000000 ] mass: 47.867000 - symbol: Ti # 10 coordinates: [ 0.670610740000000, 0.329389260000000, 0.250000000000000 ] mass: 47.867000 - symbol: O # 11 coordinates: [ 0.382220350000000, 0.263481950000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.263481950000000, 0.382220350000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.206369800000000, 0.793630200000000, 0.976079820000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.793630200000000, 0.206369800000000, 0.476079820000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.793630200000000, 0.206369800000000, 0.023920180000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.206369800000000, 0.793630200000000, 0.523920180000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.617779650000000, 0.736518050000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.736518050000000, 0.617779650000000, 0.250000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.113800472452676, -0.115931529688525, 0.000000000000000 ] # a* - [ 0.113800472452676, 0.115931529688525, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.149982317909621 ] # c*unit_cell: lattice: - [ 8.787309740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.625781119999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.667452630000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.662906700000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.662906700000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.847259940000000, 0.711252150000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.847259940000000, 0.288747850000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.152740060000000, 0.288747850000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.152740060000000, 0.711252150000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.337093300000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.337093300000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.162906700000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.162906700000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.347259940000000, 0.211252150000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.347259940000000, 0.788747850000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 13 coordinates: [ 0.652740060000000, 0.788747850000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.652740060000000, 0.211252150000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 15 coordinates: [ 0.837093300000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.837093300000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 8 - symbol: Ti # 17 coordinates: [ 0.000000000000000, 0.670610740000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.000000000000000, 0.329389260000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 18 - symbol: Ti # 19 coordinates: [ 0.500000000000000, 0.170610740000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 20 coordinates: [ 0.500000000000000, 0.829389260000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 18 - symbol: O # 21 coordinates: [ 0.822851150000000, 0.440630800000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.822851150000000, 0.559369200000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.793630200000000, 0.976079820000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.000000000000000, 0.206369800000000, 0.476079820000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.206369800000000, 0.023920180000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.793630200000000, 0.523920180000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.177148850000000, 0.559369200000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.177148850000000, 0.440630800000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.322851150000000, 0.940630800000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 30 coordinates: [ 0.322851150000000, 0.059369200000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 31 coordinates: [ 0.500000000000000, 0.293630200000000, 0.976079820000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.706369800000000, 0.476079820000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 33 coordinates: [ 0.500000000000000, 0.706369800000000, 0.023920180000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.293630200000000, 0.523920180000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 35 coordinates: [ 0.677148850000000, 0.059369200000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 36 coordinates: [ 0.677148850000000, 0.940630800000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 8.787309740000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.251562239999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.334905259999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.662906700000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.662906700000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.662906700000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.662906700000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.662906700000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.662906700000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.662906700000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.662906700000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.847259940000000, 0.355626075000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.847259940000000, 0.855626075000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.847259940000000, 0.355626075000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.847259940000000, 0.855626075000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.847259940000000, 0.144373925000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.847259940000000, 0.644373925000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.847259940000000, 0.144373925000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.847259940000000, 0.644373925000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.152740060000000, 0.144373925000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.152740060000000, 0.644373925000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.152740060000000, 0.144373925000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.152740060000000, 0.644373925000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.152740060000000, 0.355626075000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.152740060000000, 0.855626075000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.152740060000000, 0.355626075000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.152740060000000, 0.855626075000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.337093300000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.337093300000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.337093300000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.337093300000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.337093300000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.337093300000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.337093300000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.337093300000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 33 coordinates: [ 0.162906700000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 34 coordinates: [ 0.162906700000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 35 coordinates: [ 0.162906700000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 36 coordinates: [ 0.162906700000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 37 coordinates: [ 0.162906700000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 38 coordinates: [ 0.162906700000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 39 coordinates: [ 0.162906700000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 40 coordinates: [ 0.162906700000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 41 coordinates: [ 0.347259940000000, 0.105626075000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 42 coordinates: [ 0.347259940000000, 0.605626075000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 43 coordinates: [ 0.347259940000000, 0.105626075000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 44 coordinates: [ 0.347259940000000, 0.605626075000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 45 coordinates: [ 0.347259940000000, 0.394373925000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 46 coordinates: [ 0.347259940000000, 0.894373925000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 47 coordinates: [ 0.347259940000000, 0.394373925000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 48 coordinates: [ 0.347259940000000, 0.894373925000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 49 coordinates: [ 0.652740060000000, 0.394373925000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 50 coordinates: [ 0.652740060000000, 0.894373925000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 51 coordinates: [ 0.652740060000000, 0.394373925000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 52 coordinates: [ 0.652740060000000, 0.894373925000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 53 coordinates: [ 0.652740060000000, 0.105626075000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 54 coordinates: [ 0.652740060000000, 0.605626075000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 55 coordinates: [ 0.652740060000000, 0.105626075000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 56 coordinates: [ 0.652740060000000, 0.605626075000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 57 coordinates: [ 0.837093300000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 58 coordinates: [ 0.837093300000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 59 coordinates: [ 0.837093300000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 60 coordinates: [ 0.837093300000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 61 coordinates: [ 0.837093300000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 62 coordinates: [ 0.837093300000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 63 coordinates: [ 0.837093300000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 64 coordinates: [ 0.837093300000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Ti # 65 coordinates: [ 0.000000000000000, 0.335305370000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 66 coordinates: [ 0.000000000000000, 0.835305370000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 67 coordinates: [ 0.000000000000000, 0.335305370000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 68 coordinates: [ 0.000000000000000, 0.835305370000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 69 coordinates: [ 0.000000000000000, 0.164694630000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 70 coordinates: [ 0.000000000000000, 0.664694630000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 71 coordinates: [ 0.000000000000000, 0.164694630000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 72 coordinates: [ 0.000000000000000, 0.664694630000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 73 coordinates: [ 0.500000000000000, 0.085305370000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 74 coordinates: [ 0.500000000000000, 0.585305370000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 75 coordinates: [ 0.500000000000000, 0.085305370000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 76 coordinates: [ 0.500000000000000, 0.585305370000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 65 - symbol: Ti # 77 coordinates: [ 0.500000000000000, 0.414694630000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 78 coordinates: [ 0.500000000000000, 0.914694630000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 79 coordinates: [ 0.500000000000000, 0.414694630000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 69 - symbol: Ti # 80 coordinates: [ 0.500000000000000, 0.914694630000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 69 - symbol: O # 81 coordinates: [ 0.822851150000000, 0.220315400000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.822851150000000, 0.720315400000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.822851150000000, 0.220315400000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.822851150000000, 0.720315400000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.822851150000000, 0.279684600000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.822851150000000, 0.779684600000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.822851150000000, 0.279684600000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.822851150000000, 0.779684600000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.000000000000000, 0.396815100000000, 0.488039910000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.000000000000000, 0.896815100000000, 0.488039910000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.396815100000000, 0.988039910000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.000000000000000, 0.896815100000000, 0.988039910000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.000000000000000, 0.103184900000000, 0.238039910000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.000000000000000, 0.603184900000000, 0.238039910000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.000000000000000, 0.103184900000000, 0.738039910000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.000000000000000, 0.603184900000000, 0.738039910000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.103184900000000, 0.011960090000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.000000000000000, 0.603184900000000, 0.011960090000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.000000000000000, 0.103184900000000, 0.511960090000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.000000000000000, 0.603184900000000, 0.511960090000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.000000000000000, 0.396815100000000, 0.261960090000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.000000000000000, 0.896815100000000, 0.261960090000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.000000000000000, 0.396815100000000, 0.761960090000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.000000000000000, 0.896815100000000, 0.761960090000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.177148850000000, 0.279684600000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.177148850000000, 0.779684600000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.177148850000000, 0.279684600000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.177148850000000, 0.779684600000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.177148850000000, 0.220315400000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.177148850000000, 0.720315400000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.177148850000000, 0.220315400000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 109 - 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