# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ed11d14a-968a-42e8-a5db-8de9ad7794f9/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 Ti(SiO3)2 / Pbca (61) / materials id 766596](https://mdr.nims.go.jp/datasets/e81f0521-aac1-4589-ac97-51c35ae80b51) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.302852050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.062039599999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.759425400000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.606828450000000, 0.626075890000000, 0.641864060000000 ] mass: 47.867000 - symbol: Ti # 2 coordinates: [ 0.106828450000000, 0.626075890000000, 0.858135940000000 ] mass: 47.867000 - symbol: Ti # 3 coordinates: [ 0.106828450000000, 0.873924110000000, 0.358135940000000 ] mass: 47.867000 - symbol: Ti # 4 coordinates: [ 0.606828450000000, 0.873924110000000, 0.141864060000000 ] mass: 47.867000 - symbol: Ti # 5 coordinates: [ 0.393171550000000, 0.126075890000000, 0.858135940000000 ] mass: 47.867000 - symbol: Ti # 6 coordinates: [ 0.893171550000000, 0.126075890000000, 0.641864060000000 ] mass: 47.867000 - symbol: Ti # 7 coordinates: [ 0.393171550000000, 0.373924110000000, 0.358135940000000 ] mass: 47.867000 - symbol: Ti # 8 coordinates: [ 0.893171550000000, 0.373924110000000, 0.141864060000000 ] mass: 47.867000 - symbol: Si # 9 coordinates: [ 0.707350210000000, 0.523534360000000, 0.333674110000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.207350210000000, 0.523534360000000, 0.166325890000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.441876100000000, 0.725291060000000, 0.334452240000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.941876100000000, 0.725291060000000, 0.165547760000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.441876100000000, 0.774708940000000, 0.834452240000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.941876100000000, 0.774708940000000, 0.665547760000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.707350210000000, 0.976465640000000, 0.833674110000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.207350210000000, 0.976465640000000, 0.666325890000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.792649790000000, 0.023534360000000, 0.333674110000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.292649790000000, 0.023534360000000, 0.166325890000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.058123900000000, 0.225291060000000, 0.334452240000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.558123900000000, 0.225291060000000, 0.165547760000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.058123900000000, 0.274708940000000, 0.834452240000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.558123900000000, 0.274708940000000, 0.665547760000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.792649790000000, 0.476465640000000, 0.833674110000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.292649790000000, 0.476465640000000, 0.666325890000000 ] mass: 28.085500 - symbol: O # 25 coordinates: [ 0.956321300000000, 0.554740470000000, 0.249343040000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.456321300000000, 0.554740470000000, 0.250656960000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.796187420000000, 0.567768010000000, 0.817332420000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.296187420000000, 0.567768010000000, 0.682667580000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.711918210000000, 0.554768950000000, 0.508382970000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.211918210000000, 0.554768950000000, 0.991617030000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.424642400000000, 0.683205400000000, 0.821591910000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.924642400000000, 0.683205400000000, 0.678408090000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.981866830000000, 0.694555760000000, 0.992110040000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.481866830000000, 0.694555760000000, 0.507889960000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.677522370000000, 0.695154820000000, 0.234035530000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.177522370000000, 0.695154820000000, 0.265964470000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.177522370000000, 0.804845180000000, 0.765964470000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.677522370000000, 0.804845180000000, 0.734035530000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.981866830000000, 0.805444240000000, 0.492110040000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.481866830000000, 0.805444240000000, 0.007889960000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.424642400000000, 0.816794600000000, 0.321591910000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.924642400000000, 0.816794600000000, 0.178408090000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.711918210000000, 0.945231050000000, 0.008382970000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.211918210000000, 0.945231050000000, 0.491617030000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.796187420000000, 0.932231990000000, 0.317332420000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.296187420000000, 0.932231990000000, 0.182667580000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.456321300000000, 0.945259530000000, 0.750656960000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.956321300000000, 0.945259530000000, 0.749343040000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.043678700000000, 0.054740470000000, 0.250656960000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.543678700000000, 0.054740470000000, 0.249343040000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.703812580000000, 0.067768010000000, 0.817332420000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.203812580000000, 0.067768010000000, 0.682667580000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.788081790000000, 0.054768950000000, 0.508382970000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.288081790000000, 0.054768950000000, 0.991617030000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.075357600000000, 0.183205400000000, 0.821591910000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.575357600000000, 0.183205400000000, 0.678408090000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.518133170000000, 0.194555760000000, 0.992110040000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.018133170000000, 0.194555760000000, 0.507889960000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.322477630000000, 0.195154820000000, 0.265964470000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.822477630000000, 0.195154820000000, 0.234035530000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.322477630000000, 0.304845180000000, 0.765964470000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.822477630000000, 0.304845180000000, 0.734035530000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.518133170000000, 0.305444240000000, 0.492110040000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.018133170000000, 0.305444240000000, 0.007889960000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.075357600000000, 0.316794600000000, 0.321591910000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.575357600000000, 0.316794600000000, 0.178408090000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.788081790000000, 0.445231050000000, 0.008382970000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.288081790000000, 0.445231050000000, 0.491617030000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.703812580000000, 0.432231990000000, 0.317332420000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.203812580000000, 0.432231990000000, 0.182667580000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.043678700000000, 0.445259530000000, 0.750656960000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.543678700000000, 0.445259530000000, 0.749343040000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.188577767316740, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.055364733006122, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.114162739487455 ] # c*unit_cell: lattice: - [ 5.302852050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.062039599999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.759425400000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.606828450000000, 0.626075890000000, 0.641864060000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.106828450000000, 0.626075890000000, 0.858135940000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 3 coordinates: [ 0.106828450000000, 0.873924110000000, 0.358135940000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 4 coordinates: [ 0.606828450000000, 0.873924110000000, 0.141864060000000 ] mass: 47.867000 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.393171550000000, 0.126075890000000, 0.858135940000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.893171550000000, 0.126075890000000, 0.641864060000000 ] mass: 47.867000 reduced_to: 6 - symbol: Ti # 7 coordinates: [ 0.393171550000000, 0.373924110000000, 0.358135940000000 ] mass: 47.867000 reduced_to: 7 - symbol: Ti # 8 coordinates: [ 0.893171550000000, 0.373924110000000, 0.141864060000000 ] mass: 47.867000 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.707350210000000, 0.523534360000000, 0.333674110000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.207350210000000, 0.523534360000000, 0.166325890000000 ] mass: 28.085500 reduced_to: 10 - symbol: Si # 11 coordinates: [ 0.441876100000000, 0.725291060000000, 0.334452240000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.941876100000000, 0.725291060000000, 0.165547760000000 ] mass: 28.085500 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.441876100000000, 0.774708940000000, 0.834452240000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.941876100000000, 0.774708940000000, 0.665547760000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.707350210000000, 0.976465640000000, 0.833674110000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.207350210000000, 0.976465640000000, 0.666325890000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.792649790000000, 0.023534360000000, 0.333674110000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.292649790000000, 0.023534360000000, 0.166325890000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.058123900000000, 0.225291060000000, 0.334452240000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.558123900000000, 0.225291060000000, 0.165547760000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.058123900000000, 0.274708940000000, 0.834452240000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.558123900000000, 0.274708940000000, 0.665547760000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.792649790000000, 0.476465640000000, 0.833674110000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.292649790000000, 0.476465640000000, 0.666325890000000 ] mass: 28.085500 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.956321300000000, 0.554740470000000, 0.249343040000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.456321300000000, 0.554740470000000, 0.250656960000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.796187420000000, 0.567768010000000, 0.817332420000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.296187420000000, 0.567768010000000, 0.682667580000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.711918210000000, 0.554768950000000, 0.508382970000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.211918210000000, 0.554768950000000, 0.991617030000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.424642400000000, 0.683205400000000, 0.821591910000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.924642400000000, 0.683205400000000, 0.678408090000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.981866830000000, 0.694555760000000, 0.992110040000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.481866830000000, 0.694555760000000, 0.507889960000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.677522370000000, 0.695154820000000, 0.234035530000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.177522370000000, 0.695154820000000, 0.265964470000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.177522370000000, 0.804845180000000, 0.765964470000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.677522370000000, 0.804845180000000, 0.734035530000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.981866830000000, 0.805444240000000, 0.492110040000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.481866830000000, 0.805444240000000, 0.007889960000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.424642400000000, 0.816794600000000, 0.321591910000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.924642400000000, 0.816794600000000, 0.178408090000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.711918210000000, 0.945231050000000, 0.008382970000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.211918210000000, 0.945231050000000, 0.491617030000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.796187420000000, 0.932231990000000, 0.317332420000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.296187420000000, 0.932231990000000, 0.182667580000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.456321300000000, 0.945259530000000, 0.750656960000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.956321300000000, 0.945259530000000, 0.749343040000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.043678700000000, 0.054740470000000, 0.250656960000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.543678700000000, 0.054740470000000, 0.249343040000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.703812580000000, 0.067768010000000, 0.817332420000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.203812580000000, 0.067768010000000, 0.682667580000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.788081790000000, 0.054768950000000, 0.508382970000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.288081790000000, 0.054768950000000, 0.991617030000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.075357600000000, 0.183205400000000, 0.821591910000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.575357600000000, 0.183205400000000, 0.678408090000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.518133170000000, 0.194555760000000, 0.992110040000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.018133170000000, 0.194555760000000, 0.507889960000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.322477630000000, 0.195154820000000, 0.265964470000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.822477630000000, 0.195154820000000, 0.234035530000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.322477630000000, 0.304845180000000, 0.765964470000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.822477630000000, 0.304845180000000, 0.734035530000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.518133170000000, 0.305444240000000, 0.492110040000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.018133170000000, 0.305444240000000, 0.007889960000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.075357600000000, 0.316794600000000, 0.321591910000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.575357600000000, 0.316794600000000, 0.178408090000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.788081790000000, 0.445231050000000, 0.008382970000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.288081790000000, 0.445231050000000, 0.491617030000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.703812580000000, 0.432231990000000, 0.317332420000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.203812580000000, 0.432231990000000, 0.182667580000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.043678700000000, 0.445259530000000, 0.750656960000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.543678700000000, 0.445259530000000, 0.749343040000000 ] mass: 15.999400 reduced_to: 72supercell: lattice: - [ 10.605704100000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 18.062039599999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.759425400000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.303414225000000, 0.626075890000000, 0.641864060000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.803414225000000, 0.626075890000000, 0.641864060000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.053414225000000, 0.626075890000000, 0.858135940000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 4 coordinates: [ 0.553414225000000, 0.626075890000000, 0.858135940000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 5 coordinates: [ 0.053414225000000, 0.873924110000000, 0.358135940000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.553414225000000, 0.873924110000000, 0.358135940000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 7 coordinates: [ 0.303414225000000, 0.873924110000000, 0.141864060000000 ] mass: 47.867000 reduced_to: 7 - symbol: Ti # 8 coordinates: [ 0.803414225000000, 0.873924110000000, 0.141864060000000 ] mass: 47.867000 reduced_to: 7 - symbol: Ti # 9 coordinates: [ 0.196585775000000, 0.126075890000000, 0.858135940000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.696585775000000, 0.126075890000000, 0.858135940000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 11 coordinates: [ 0.446585775000000, 0.126075890000000, 0.641864060000000 ] mass: 47.867000 reduced_to: 11 - symbol: Ti # 12 coordinates: [ 0.946585775000000, 0.126075890000000, 0.641864060000000 ] mass: 47.867000 reduced_to: 11 - symbol: Ti # 13 coordinates: [ 0.196585775000000, 0.373924110000000, 0.358135940000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 14 coordinates: [ 0.696585775000000, 0.373924110000000, 0.358135940000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 15 coordinates: [ 0.446585775000000, 0.373924110000000, 0.141864060000000 ] mass: 47.867000 reduced_to: 15 - symbol: Ti # 16 coordinates: [ 0.946585775000000, 0.373924110000000, 0.141864060000000 ] mass: 47.867000 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.353675105000000, 0.523534360000000, 0.333674110000000 ] mass: 28.085500 reduced_to: 17 - 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