# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d15a35b8-8829-48c0-b419-321f198a57c7/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 Na2TiSi4O11 / I4/m (87) / materials id 556283](https://mdr.nims.go.jp/datasets/b4957d0f-e722-4077-95ac-dfeeb1bc66c2) ## 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: "I4/m" number: 87 Hall_symbol: "-I 4"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, 2 ]primitive_cell: lattice: - [ -5.394856905000000, 5.394856905000000, 3.912529460000000 ] # a - [ 5.394856905000000, -5.394856905000000, 3.912529460000000 ] # b - [ 5.394856905000000, 5.394856905000000, -3.912529460000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.317381790000000, 0.369817860000000, 0.687199650000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.630182140000000, 0.317381790000000, 0.947563930000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.682618210000000, 0.630182140000000, 0.312800350000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.369817860000000, 0.682618210000000, 0.052436070000000 ] mass: 22.989769 - symbol: Ti # 5 coordinates: [ 0.756207050000000, 0.756207050000000, 0.000000000000000 ] mass: 47.867000 - symbol: Ti # 6 coordinates: [ 0.243792950000000, 0.243792950000000, 0.000000000000000 ] mass: 47.867000 - symbol: Si # 7 coordinates: [ 0.796706240000000, 0.499236260000000, 0.680510940000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.203293760000000, 0.500763740000000, 0.319489060000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.883804700000000, 0.203293760000000, 0.702530020000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.181274680000000, 0.883804700000000, 0.680510940000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.500763740000000, 0.181274680000000, 0.297469980000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.499236260000000, 0.818725320000000, 0.702530020000000 ] mass: 28.085500 - symbol: Si # 13 coordinates: [ 0.818725320000000, 0.116195300000000, 0.319489060000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.116195300000000, 0.796706240000000, 0.297469980000000 ] mass: 28.085500 - symbol: O # 15 coordinates: [ 0.681573780000000, 0.554354260000000, 0.773507480000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.681654960000000, 0.411396010000000, 0.466545710000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.318426220000000, 0.445645740000000, 0.226492520000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.588603990000000, 0.055149700000000, 0.270258950000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.445645740000000, 0.219153220000000, 0.127219520000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.953612540000000, 0.303615540000000, 0.257228080000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.554354260000000, 0.780846780000000, 0.872780480000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.091933700000000, 0.318426220000000, 0.872780480000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.215109250000000, 0.681654960000000, 0.270258950000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.784890750000000, 0.318345040000000, 0.729741050000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.046387460000000, 0.696384460000000, 0.742771920000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.303615540000000, 0.046387460000000, 0.350003000000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.055149700000000, 0.784890750000000, 0.466545710000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.944850300000000, 0.215109250000000, 0.533454290000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.780846780000000, 0.908066300000000, 0.226492520000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.219153220000000, 0.091933700000000, 0.773507480000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.696384460000000, 0.953612540000000, 0.649997000000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.908066300000000, 0.681573780000000, 0.127219520000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.318345040000000, 0.588603990000000, 0.533454290000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.411396010000000, 0.944850300000000, 0.729741050000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.092680864164645, 0.127794564900222 ] # a* - [ 0.092680864164645, 0.000000000000000, 0.127794564900222 ] # b* - [ 0.092680864164645, 0.092680864164645, 0.000000000000000 ] # c*unit_cell: lattice: - [ 10.789713810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.789713810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.825058920000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.869817860000000, 0.817381790000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.317381790000000, 0.630182140000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.130182140000000, 0.182618210000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.682618210000000, 0.369817860000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.369817860000000, 0.317381790000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.817381790000000, 0.130182140000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.630182140000000, 0.682618210000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 8 coordinates: [ 0.182618210000000, 0.869817860000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Ti # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.256207050000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.743792950000000 ] mass: 47.867000 reduced_to: 10 - symbol: Ti # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.756207050000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.243792950000000 ] mass: 47.867000 reduced_to: 10 - symbol: Si # 13 coordinates: [ 0.191520480000000, 0.488990460000000, 0.307715780000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.808479520000000, 0.511009540000000, 0.692284220000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.011009540000000, 0.691520480000000, 0.192284220000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.191520480000000, 0.488990460000000, 0.692284220000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.988990460000000, 0.308479520000000, 0.192284220000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.011009540000000, 0.691520480000000, 0.807715780000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.808479520000000, 0.511009540000000, 0.307715780000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.988990460000000, 0.308479520000000, 0.807715780000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.691520480000000, 0.988990460000000, 0.807715780000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 22 coordinates: [ 0.308479520000000, 0.011009540000000, 0.192284220000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 23 coordinates: [ 0.511009540000000, 0.191520480000000, 0.692284220000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 24 coordinates: [ 0.691520480000000, 0.988990460000000, 0.192284220000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 25 coordinates: [ 0.488990460000000, 0.808479520000000, 0.692284220000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 26 coordinates: [ 0.511009540000000, 0.191520480000000, 0.307715780000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 27 coordinates: [ 0.308479520000000, 0.011009540000000, 0.807715780000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 28 coordinates: [ 0.488990460000000, 0.808479520000000, 0.307715780000000 ] mass: 28.085500 reduced_to: 20 - symbol: O # 29 coordinates: [ 0.323143980000000, 0.450363500000000, 0.231210280000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.098143380000000, 0.368402330000000, 0.313252630000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.676856020000000, 0.549636500000000, 0.768789720000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.868402330000000, 0.401856620000000, 0.186747370000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.950363500000000, 0.176856020000000, 0.268789720000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.803615540000000, 0.453612540000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.049636500000000, 0.823143980000000, 0.731210280000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.049636500000000, 0.823143980000000, 0.268789720000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.868402330000000, 0.401856620000000, 0.813252630000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.131597670000000, 0.598143380000000, 0.186747370000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.196384460000000, 0.546387460000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.046387460000000, 0.303615540000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.098143380000000, 0.368402330000000, 0.686747370000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.901856620000000, 0.631597670000000, 0.313252630000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.676856020000000, 0.549636500000000, 0.231210280000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.323143980000000, 0.450363500000000, 0.768789720000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.953612540000000, 0.696384460000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.950363500000000, 0.176856020000000, 0.731210280000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.901856620000000, 0.631597670000000, 0.686747370000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.131597670000000, 0.598143380000000, 0.813252630000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.823143980000000, 0.950363500000000, 0.731210280000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 52 coordinates: [ 0.598143380000000, 0.868402330000000, 0.813252630000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 53 coordinates: [ 0.176856020000000, 0.049636500000000, 0.268789720000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 54 coordinates: [ 0.368402330000000, 0.901856620000000, 0.686747370000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 55 coordinates: [ 0.450363500000000, 0.676856020000000, 0.768789720000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 56 coordinates: [ 0.303615540000000, 0.953612540000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 57 coordinates: [ 0.549636500000000, 0.323143980000000, 0.231210280000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 58 coordinates: [ 0.549636500000000, 0.323143980000000, 0.768789720000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 59 coordinates: [ 0.368402330000000, 0.901856620000000, 0.313252630000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 60 coordinates: [ 0.631597670000000, 0.098143380000000, 0.686747370000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 61 coordinates: [ 0.696384460000000, 0.046387460000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 62 coordinates: [ 0.546387460000000, 0.803615540000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 64 coordinates: [ 0.598143380000000, 0.868402330000000, 0.186747370000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 65 coordinates: [ 0.401856620000000, 0.131597670000000, 0.813252630000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 66 coordinates: [ 0.176856020000000, 0.049636500000000, 0.731210280000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 67 coordinates: [ 0.823143980000000, 0.950363500000000, 0.268789720000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 68 coordinates: [ 0.453612540000000, 0.196384460000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 69 coordinates: [ 0.450363500000000, 0.676856020000000, 0.231210280000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 70 coordinates: [ 0.401856620000000, 0.131597670000000, 0.186747370000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 71 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 72 coordinates: [ 0.631597670000000, 0.098143380000000, 0.313252630000000 ] mass: 15.999400 reduced_to: 50supercell: lattice: - [ 10.789713810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.789713810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.650117840000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.869817860000000, 0.817381790000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.869817860000000, 0.817381790000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.317381790000000, 0.630182140000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.317381790000000, 0.630182140000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.130182140000000, 0.182618210000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.130182140000000, 0.182618210000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.682618210000000, 0.369817860000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.682618210000000, 0.369817860000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.369817860000000, 0.317381790000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.369817860000000, 0.317381790000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.817381790000000, 0.130182140000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.817381790000000, 0.130182140000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 13 coordinates: [ 0.630182140000000, 0.682618210000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.630182140000000, 0.682618210000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 15 coordinates: [ 0.182618210000000, 0.869817860000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.182618210000000, 0.869817860000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Ti # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.128103525000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.628103525000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.371896475000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.871896475000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.378103525000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.878103525000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.121896475000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.621896475000000 ] mass: 47.867000 reduced_to: 19 - symbol: Si # 25 coordinates: [ 0.191520480000000, 0.488990460000000, 0.153857890000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.191520480000000, 0.488990460000000, 0.653857890000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.808479520000000, 0.511009540000000, 0.346142110000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.808479520000000, 0.511009540000000, 0.846142110000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.011009540000000, 0.691520480000000, 0.096142110000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.011009540000000, 0.691520480000000, 0.596142110000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.191520480000000, 0.488990460000000, 0.346142110000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.191520480000000, 0.488990460000000, 0.846142110000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.988990460000000, 0.308479520000000, 0.096142110000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.988990460000000, 0.308479520000000, 0.596142110000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.011009540000000, 0.691520480000000, 0.403857890000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.011009540000000, 0.691520480000000, 0.903857890000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.808479520000000, 0.511009540000000, 0.153857890000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.808479520000000, 0.511009540000000, 0.653857890000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.988990460000000, 0.308479520000000, 0.403857890000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.988990460000000, 0.308479520000000, 0.903857890000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 41 coordinates: [ 0.691520480000000, 0.988990460000000, 0.403857890000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 42 coordinates: [ 0.691520480000000, 0.988990460000000, 0.903857890000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 43 coordinates: [ 0.308479520000000, 0.011009540000000, 0.096142110000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 44 coordinates: [ 0.308479520000000, 0.011009540000000, 0.596142110000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 45 coordinates: [ 0.511009540000000, 0.191520480000000, 0.346142110000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 46 coordinates: [ 0.511009540000000, 0.191520480000000, 0.846142110000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 47 coordinates: [ 0.691520480000000, 0.988990460000000, 0.096142110000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 48 coordinates: [ 0.691520480000000, 0.988990460000000, 0.596142110000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 49 coordinates: [ 0.488990460000000, 0.808479520000000, 0.346142110000000 ] mass: 28.085500 reduced_to: 33 - 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