# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/899bd6fd-d592-48e0-ac80-ef26051d4872/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 Sr4Ti5(Si2O11)2 / C2/m (12) / materials id 558553](https://mdr.nims.go.jp/datasets/a6946cb6-0fc2-46b5-8ae8-ccd64090aed6) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"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, 1 ]primitive_cell: lattice: - [ 6.975529975000000, -2.812294675000000, 0.006212490000000 ] # a - [ 6.975529975000000, 2.812294675000000, 0.006212490000000 ] # b - [ -4.896085480000000, 0.000000000000000, 10.819402029999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.046840700000000, 0.046840700000000, 0.740896680000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.235336510000000, 0.235336510000000, 0.266906530000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.953159300000000, 0.953159300000000, 0.259103320000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.764663490000000, 0.764663490000000, 0.733093470000000 ] mass: 87.620000 - symbol: Ti # 5 coordinates: [ 0.242464360000000, 0.757535640000000, 0.000000000000000 ] mass: 47.867000 - symbol: Ti # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 - symbol: Ti # 7 coordinates: [ 0.273144440000000, 0.273144440000000, 0.000711100000000 ] mass: 47.867000 - symbol: Ti # 8 coordinates: [ 0.757535640000000, 0.242464360000000, 0.000000000000000 ] mass: 47.867000 - symbol: Ti # 9 coordinates: [ 0.726855560000000, 0.726855560000000, 0.999288900000000 ] mass: 47.867000 - symbol: Si # 10 coordinates: [ 0.405433200000000, 0.405433200000000, 0.729797590000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.843648650000000, 0.843648650000000, 0.454278960000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.156351350000000, 0.156351350000000, 0.545721040000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.594566800000000, 0.594566800000000, 0.270202410000000 ] mass: 28.085500 - symbol: O # 14 coordinates: [ 0.800405700000000, 0.327081960000000, 0.181578210000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.654067100000000, 0.135593080000000, 0.417819230000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.864406920000000, 0.345932900000000, 0.582180770000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.041806490000000, 0.541527850000000, 0.118703490000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.093062200000000, 0.093062200000000, 0.998736210000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.595050190000000, 0.595050190000000, 0.999884080000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.854818230000000, 0.854818230000000, 0.592682960000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.145181770000000, 0.145181770000000, 0.407317040000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.672918040000000, 0.199594300000000, 0.818421790000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.530124520000000, 0.530124520000000, 0.356787270000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.199594300000000, 0.672918040000000, 0.818421790000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.722158960000000, 0.722158960000000, 0.345025730000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.958193510000000, 0.458472150000000, 0.881296510000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.404949810000000, 0.404949810000000, 0.000115920000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.458472150000000, 0.958193510000000, 0.881296510000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.469875480000000, 0.469875480000000, 0.643212730000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.906937800000000, 0.906937800000000, 0.001263790000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.541527850000000, 0.041806490000000, 0.118703490000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.345932900000000, 0.864406920000000, 0.582180770000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.277841040000000, 0.277841040000000, 0.654974270000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.135593080000000, 0.654067100000000, 0.417819230000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.327081960000000, 0.800405700000000, 0.181578210000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.071650264486687, -0.177790757293241, 0.032423771537347 ] # a* - [ 0.071650264486687, 0.177790757293241, 0.032423771537347 ] # b* - [ -0.000082283022738, 0.000000000000000, 0.092389314355400 ] # c*unit_cell: lattice: - [ 13.951059949999999, 0.000000000000000, 0.012424980000000 ] # a - [ 0.000000000000000, 5.624589350000000, 0.000000000000000 ] # b - [ -4.896085480000000, 0.000000000000000, 10.819402029999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.046840700000000, 0.000000000000000, 0.740896680000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.735336510000000, 0.500000000000000, 0.266906530000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.953159300000000, 0.000000000000000, 0.259103320000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.264663490000000, 0.500000000000000, 0.733093470000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.546840700000000, 0.500000000000000, 0.740896680000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.235336510000000, 0.000000000000000, 0.266906530000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 7 coordinates: [ 0.453159300000000, 0.500000000000000, 0.259103320000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 8 coordinates: [ 0.764663490000000, 0.000000000000000, 0.733093470000000 ] mass: 87.620000 reduced_to: 4 - symbol: Ti # 9 coordinates: [ 0.000000000000000, 0.757535640000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 10 - symbol: Ti # 11 coordinates: [ 0.773144440000000, 0.500000000000000, 0.000711100000000 ] mass: 47.867000 reduced_to: 11 - symbol: Ti # 12 coordinates: [ 0.000000000000000, 0.242464360000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 12 - symbol: Ti # 13 coordinates: [ 0.226855560000000, 0.500000000000000, 0.999288900000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 14 coordinates: [ 0.500000000000000, 0.257535640000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 10 - symbol: Ti # 16 coordinates: [ 0.273144440000000, 0.000000000000000, 0.000711100000000 ] mass: 47.867000 reduced_to: 11 - symbol: Ti # 17 coordinates: [ 0.500000000000000, 0.742464360000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 12 - symbol: Ti # 18 coordinates: [ 0.726855560000000, 0.000000000000000, 0.999288900000000 ] mass: 47.867000 reduced_to: 13 - symbol: Si # 19 coordinates: [ 0.905433200000000, 0.500000000000000, 0.729797590000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.843648650000000, 0.000000000000000, 0.454278960000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.156351350000000, 0.000000000000000, 0.545721040000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.094566800000000, 0.500000000000000, 0.270202410000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.405433200000000, 0.000000000000000, 0.729797590000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 24 coordinates: [ 0.343648650000000, 0.500000000000000, 0.454278960000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 25 coordinates: [ 0.656351350000000, 0.500000000000000, 0.545721040000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 26 coordinates: [ 0.594566800000000, 0.000000000000000, 0.270202410000000 ] mass: 28.085500 reduced_to: 22 - symbol: O # 27 coordinates: [ 0.063743830000000, 0.263338130000000, 0.181578210000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.894830090000000, 0.240762990000000, 0.417819230000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.105169910000000, 0.240762990000000, 0.582180770000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.791667170000000, 0.749860680000000, 0.118703490000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.593062200000000, 0.500000000000000, 0.998736210000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.595050190000000, 0.000000000000000, 0.999884080000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.854818230000000, 0.000000000000000, 0.592682960000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.145181770000000, 0.000000000000000, 0.407317040000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.936256170000000, 0.263338130000000, 0.818421790000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.030124520000000, 0.500000000000000, 0.356787270000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.936256170000000, 0.736661870000000, 0.818421790000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.722158960000000, 0.000000000000000, 0.345025730000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.208332830000000, 0.250139320000000, 0.881296510000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.404949810000000, 0.000000000000000, 0.000115920000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.208332830000000, 0.749860680000000, 0.881296510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.969875480000000, 0.500000000000000, 0.643212730000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.406937800000000, 0.500000000000000, 0.001263790000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.791667170000000, 0.250139320000000, 0.118703490000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.105169910000000, 0.759237010000000, 0.582180770000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.277841040000000, 0.000000000000000, 0.654974270000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.894830090000000, 0.759237010000000, 0.417819230000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.063743830000000, 0.736661870000000, 0.181578210000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.563743830000000, 0.763338130000000, 0.181578210000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 50 coordinates: [ 0.394830090000000, 0.740762990000000, 0.417819230000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 51 coordinates: [ 0.605169910000000, 0.740762990000000, 0.582180770000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 52 coordinates: [ 0.291667170000000, 0.249860680000000, 0.118703490000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 53 coordinates: [ 0.093062200000000, 0.000000000000000, 0.998736210000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 54 coordinates: [ 0.095050190000000, 0.500000000000000, 0.999884080000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 55 coordinates: [ 0.354818230000000, 0.500000000000000, 0.592682960000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 56 coordinates: [ 0.645181770000000, 0.500000000000000, 0.407317040000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 57 coordinates: [ 0.436256170000000, 0.763338130000000, 0.818421790000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 58 coordinates: [ 0.530124520000000, 0.000000000000000, 0.356787270000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 59 coordinates: [ 0.436256170000000, 0.236661870000000, 0.818421790000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 60 coordinates: [ 0.222158960000000, 0.500000000000000, 0.345025730000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 61 coordinates: [ 0.708332830000000, 0.750139320000000, 0.881296510000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 62 coordinates: [ 0.904949810000000, 0.500000000000000, 0.000115920000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 63 coordinates: [ 0.708332830000000, 0.249860680000000, 0.881296510000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 64 coordinates: [ 0.469875480000000, 0.000000000000000, 0.643212730000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 65 coordinates: [ 0.906937800000000, 0.000000000000000, 0.001263790000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 66 coordinates: [ 0.291667170000000, 0.750139320000000, 0.118703490000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 67 coordinates: [ 0.605169910000000, 0.259237010000000, 0.582180770000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 68 coordinates: [ 0.777841040000000, 0.500000000000000, 0.654974270000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 69 coordinates: [ 0.394830090000000, 0.259237010000000, 0.417819230000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 70 coordinates: [ 0.563743830000000, 0.236661870000000, 0.181578210000000 ] mass: 15.999400 reduced_to: 48supercell: lattice: - [ 13.951059949999999, 0.000000000000000, 0.012424980000000 ] # a - [ 0.000000000000000, 11.249178700000000, 0.000000000000000 ] # b - [ -4.896085480000000, 0.000000000000000, 10.819402029999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.046840700000000, 0.000000000000000, 0.740896680000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.046840700000000, 0.500000000000000, 0.740896680000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.735336510000000, 0.250000000000000, 0.266906530000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.735336510000000, 0.750000000000000, 0.266906530000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.953159300000000, 0.000000000000000, 0.259103320000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.953159300000000, 0.500000000000000, 0.259103320000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.264663490000000, 0.250000000000000, 0.733093470000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.264663490000000, 0.750000000000000, 0.733093470000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.546840700000000, 0.250000000000000, 0.740896680000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 10 coordinates: [ 0.546840700000000, 0.750000000000000, 0.740896680000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 11 coordinates: [ 0.235336510000000, 0.000000000000000, 0.266906530000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 12 coordinates: [ 0.235336510000000, 0.500000000000000, 0.266906530000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 13 coordinates: [ 0.453159300000000, 0.250000000000000, 0.259103320000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 14 coordinates: [ 0.453159300000000, 0.750000000000000, 0.259103320000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 15 coordinates: [ 0.764663490000000, 0.000000000000000, 0.733093470000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 16 coordinates: [ 0.764663490000000, 0.500000000000000, 0.733093470000000 ] mass: 87.620000 reduced_to: 7 - symbol: Ti # 17 coordinates: [ 0.000000000000000, 0.378767820000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.000000000000000, 0.878767820000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 19 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 20 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 21 coordinates: [ 0.773144440000000, 0.250000000000000, 0.000711100000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.773144440000000, 0.750000000000000, 0.000711100000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 23 coordinates: [ 0.000000000000000, 0.121232180000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 23 - symbol: Ti # 24 coordinates: [ 0.000000000000000, 0.621232180000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 23 - symbol: Ti # 25 coordinates: [ 0.226855560000000, 0.250000000000000, 0.999288900000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 26 coordinates: [ 0.226855560000000, 0.750000000000000, 0.999288900000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 27 coordinates: [ 0.500000000000000, 0.128767820000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 28 coordinates: [ 0.500000000000000, 0.628767820000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 31 coordinates: [ 0.273144440000000, 0.000000000000000, 0.000711100000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 32 coordinates: [ 0.273144440000000, 0.500000000000000, 0.000711100000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 33 coordinates: [ 0.500000000000000, 0.371232180000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 23 - symbol: Ti # 34 coordinates: [ 0.500000000000000, 0.871232180000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 23 - symbol: Ti # 35 coordinates: [ 0.726855560000000, 0.000000000000000, 0.999288900000000 ] mass: 47.867000 reduced_to: 25 - symbol: Ti # 36 coordinates: [ 0.726855560000000, 0.500000000000000, 0.999288900000000 ] mass: 47.867000 reduced_to: 25 - symbol: Si # 37 coordinates: [ 0.905433200000000, 0.250000000000000, 0.729797590000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.905433200000000, 0.750000000000000, 0.729797590000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.843648650000000, 0.000000000000000, 0.454278960000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.843648650000000, 0.500000000000000, 0.454278960000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 41 coordinates: [ 0.156351350000000, 0.000000000000000, 0.545721040000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.156351350000000, 0.500000000000000, 0.545721040000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.094566800000000, 0.250000000000000, 0.270202410000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.094566800000000, 0.750000000000000, 0.270202410000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 45 coordinates: [ 0.405433200000000, 0.000000000000000, 0.729797590000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 46 coordinates: [ 0.405433200000000, 0.500000000000000, 0.729797590000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 47 coordinates: [ 0.343648650000000, 0.250000000000000, 0.454278960000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 48 coordinates: [ 0.343648650000000, 0.750000000000000, 0.454278960000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 49 coordinates: [ 0.656351350000000, 0.250000000000000, 0.545721040000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 50 coordinates: [ 0.656351350000000, 0.750000000000000, 0.545721040000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 51 coordinates: [ 0.594566800000000, 0.000000000000000, 0.270202410000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 52 coordinates: [ 0.594566800000000, 0.500000000000000, 0.270202410000000 ] mass: 28.085500 reduced_to: 43 - symbol: O # 53 coordinates: [ 0.063743830000000, 0.131669065000000, 0.181578210000000 ] mass: 15.999400 reduced_to: 53 - 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