# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cb3f6d0d-780b-4196-b489-54a92d03df5a/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 Na2Al2As3 / P2_1/c (14) / materials id 17473](https://mdr.nims.go.jp/datasets/ec5fd6cf-4797-48e4-a11b-ab71e044654f) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.050926010000000, 0.000000000000000, 0.024376030000000 ] # a - [ 0.000000000000000, 6.656138170000000, 0.000000000000000 ] # b - [ -0.056254410000000, 0.000000000000000, 14.376042190000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.137606500000000, 0.948378550000000, 0.010637270000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.862393500000000, 0.448378550000000, 0.489362730000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.862393500000000, 0.051621450000000, 0.989362730000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.137606500000000, 0.551621450000000, 0.510637270000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.651245790000000, 0.583249480000000, 0.979103570000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.348754210000000, 0.083249480000000, 0.520896430000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.348754210000000, 0.416750520000000, 0.020896430000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.651245790000000, 0.916750520000000, 0.479103570000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.915859770000000, 0.549967470000000, 0.893139970000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.084140230000000, 0.049967470000000, 0.606860030000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.084140230000000, 0.450032530000000, 0.106860030000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.915859770000000, 0.950032530000000, 0.393139970000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.434620160000000, 0.903533540000000, 0.085455540000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.565379840000000, 0.403533540000000, 0.414544460000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.565379840000000, 0.096466460000000, 0.914544460000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.434620160000000, 0.596466460000000, 0.585455540000000 ] mass: 22.989769 - symbol: Al # 17 coordinates: [ 0.684071340000000, 0.283376470000000, 0.164519300000000 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.315928660000000, 0.783376470000000, 0.335480700000000 ] mass: 26.981539 - symbol: Al # 19 coordinates: [ 0.315928660000000, 0.716623530000000, 0.835480700000000 ] mass: 26.981539 - symbol: Al # 20 coordinates: [ 0.684071340000000, 0.216623530000000, 0.664519300000000 ] mass: 26.981539 - symbol: Al # 21 coordinates: [ 0.094561890000000, 0.790698890000000, 0.270371240000000 ] mass: 26.981539 - symbol: Al # 22 coordinates: [ 0.905438110000000, 0.290698890000000, 0.229628760000000 ] mass: 26.981539 - symbol: Al # 23 coordinates: [ 0.905438110000000, 0.209301110000000, 0.729628760000000 ] mass: 26.981539 - symbol: Al # 24 coordinates: [ 0.094561890000000, 0.709301110000000, 0.770371240000000 ] mass: 26.981539 - symbol: Al # 25 coordinates: [ 0.812281400000000, 0.758448610000000, 0.171762680000000 ] mass: 26.981539 - symbol: Al # 26 coordinates: [ 0.187718600000000, 0.258448610000000, 0.328237320000000 ] mass: 26.981539 - symbol: Al # 27 coordinates: [ 0.187718600000000, 0.241551390000000, 0.828237320000000 ] mass: 26.981539 - symbol: Al # 28 coordinates: [ 0.812281400000000, 0.741551390000000, 0.671762680000000 ] mass: 26.981539 - symbol: Al # 29 coordinates: [ 0.589789070000000, 0.760123890000000, 0.240573320000000 ] mass: 26.981539 - symbol: Al # 30 coordinates: [ 0.410210930000000, 0.260123890000000, 0.259426680000000 ] mass: 26.981539 - symbol: Al # 31 coordinates: [ 0.410210930000000, 0.239876110000000, 0.759426680000000 ] mass: 26.981539 - symbol: Al # 32 coordinates: [ 0.589789070000000, 0.739876110000000, 0.740573320000000 ] mass: 26.981539 - symbol: As # 33 coordinates: [ 0.968929080000000, 0.965680840000000, 0.171681830000000 ] mass: 74.921600 - symbol: As # 34 coordinates: [ 0.031070920000000, 0.465680840000000, 0.328318170000000 ] mass: 74.921600 - symbol: As # 35 coordinates: [ 0.031070920000000, 0.034319160000000, 0.828318170000000 ] mass: 74.921600 - symbol: As # 36 coordinates: [ 0.968929080000000, 0.534319160000000, 0.671681830000000 ] mass: 74.921600 - symbol: As # 37 coordinates: [ 0.839037940000000, 0.447365200000000, 0.084655320000000 ] mass: 74.921600 - symbol: As # 38 coordinates: [ 0.160962060000000, 0.947365200000000, 0.415344680000000 ] mass: 74.921600 - symbol: As # 39 coordinates: [ 0.160962060000000, 0.552634800000000, 0.915344680000000 ] mass: 74.921600 - symbol: As # 40 coordinates: [ 0.839037940000000, 0.052634800000000, 0.584655320000000 ] mass: 74.921600 - symbol: As # 41 coordinates: [ 0.661319140000000, 0.944229250000000, 0.102960370000000 ] mass: 74.921600 - symbol: As # 42 coordinates: [ 0.338680860000000, 0.444229250000000, 0.397039630000000 ] mass: 74.921600 - symbol: As # 43 coordinates: [ 0.338680860000000, 0.055770750000000, 0.897039630000000 ] mass: 74.921600 - symbol: As # 44 coordinates: [ 0.661319140000000, 0.555770750000000, 0.602960370000000 ] mass: 74.921600 - symbol: As # 45 coordinates: [ 0.748030890000000, 0.843735700000000, 0.829735790000000 ] mass: 74.921600 - symbol: As # 46 coordinates: [ 0.251969110000000, 0.343735700000000, 0.670264210000000 ] mass: 74.921600 - symbol: As # 47 coordinates: [ 0.251969110000000, 0.156264300000000, 0.170264210000000 ] mass: 74.921600 - symbol: As # 48 coordinates: [ 0.748030890000000, 0.656264300000000, 0.329735790000000 ] mass: 74.921600 - symbol: As # 49 coordinates: [ 0.519789760000000, 0.466668810000000, 0.156337810000000 ] mass: 74.921600 - symbol: As # 50 coordinates: [ 0.480210240000000, 0.966668810000000, 0.343662190000000 ] mass: 74.921600 - symbol: As # 51 coordinates: [ 0.480210240000000, 0.533331190000000, 0.843662190000000 ] mass: 74.921600 - symbol: As # 52 coordinates: [ 0.519789760000000, 0.033331190000000, 0.656337810000000 ] mass: 74.921600 - symbol: As # 53 coordinates: [ 0.748417220000000, 0.220993700000000, 0.825577970000000 ] mass: 74.921600 - symbol: As # 54 coordinates: [ 0.251582780000000, 0.720993700000000, 0.674422030000000 ] mass: 74.921600 - symbol: As # 55 coordinates: [ 0.251582780000000, 0.779006300000000, 0.174422030000000 ] mass: 74.921600 - symbol: As # 56 coordinates: [ 0.748417220000000, 0.279006300000000, 0.325577970000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.076622355425834, 0.000000000000000, 0.000299828376985 ] # a* - [ 0.000000000000000, 0.150237265882959, 0.000000000000000 ] # b* - [ -0.000129920934416, 0.000000000000000, 0.069559665877308 ] # c*unit_cell: lattice: - [ 13.050926010000000, 0.000000000000000, 0.024376030000000 ] # a - [ 0.000000000000000, 6.656138170000000, 0.000000000000000 ] # b - [ -0.056254410000000, 0.000000000000000, 14.376042190000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.137606500000000, 0.948378550000000, 0.010637270000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.862393500000000, 0.448378550000000, 0.489362730000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.862393500000000, 0.051621450000000, 0.989362730000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.137606500000000, 0.551621450000000, 0.510637270000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.651245790000000, 0.583249480000000, 0.979103570000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.348754210000000, 0.083249480000000, 0.520896430000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.348754210000000, 0.416750520000000, 0.020896430000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.651245790000000, 0.916750520000000, 0.479103570000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.915859770000000, 0.549967470000000, 0.893139970000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.084140230000000, 0.049967470000000, 0.606860030000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.084140230000000, 0.450032530000000, 0.106860030000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.915859770000000, 0.950032530000000, 0.393139970000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.434620160000000, 0.903533540000000, 0.085455540000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.565379840000000, 0.403533540000000, 0.414544460000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.565379840000000, 0.096466460000000, 0.914544460000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.434620160000000, 0.596466460000000, 0.585455540000000 ] mass: 22.989769 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.684071340000000, 0.283376470000000, 0.164519300000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.315928660000000, 0.783376470000000, 0.335480700000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.315928660000000, 0.716623530000000, 0.835480700000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.684071340000000, 0.216623530000000, 0.664519300000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.094561890000000, 0.790698890000000, 0.270371240000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.905438110000000, 0.290698890000000, 0.229628760000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.905438110000000, 0.209301110000000, 0.729628760000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 24 coordinates: [ 0.094561890000000, 0.709301110000000, 0.770371240000000 ] mass: 26.981539 reduced_to: 24 - symbol: Al # 25 coordinates: [ 0.812281400000000, 0.758448610000000, 0.171762680000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.187718600000000, 0.258448610000000, 0.328237320000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 27 coordinates: [ 0.187718600000000, 0.241551390000000, 0.828237320000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 28 coordinates: [ 0.812281400000000, 0.741551390000000, 0.671762680000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 29 coordinates: [ 0.589789070000000, 0.760123890000000, 0.240573320000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.410210930000000, 0.260123890000000, 0.259426680000000 ] mass: 26.981539 reduced_to: 30 - symbol: Al # 31 coordinates: [ 0.410210930000000, 0.239876110000000, 0.759426680000000 ] mass: 26.981539 reduced_to: 31 - symbol: Al # 32 coordinates: [ 0.589789070000000, 0.739876110000000, 0.740573320000000 ] mass: 26.981539 reduced_to: 32 - symbol: As # 33 coordinates: [ 0.968929080000000, 0.965680840000000, 0.171681830000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.031070920000000, 0.465680840000000, 0.328318170000000 ] mass: 74.921600 reduced_to: 34 - symbol: As # 35 coordinates: [ 0.031070920000000, 0.034319160000000, 0.828318170000000 ] mass: 74.921600 reduced_to: 35 - symbol: As # 36 coordinates: [ 0.968929080000000, 0.534319160000000, 0.671681830000000 ] mass: 74.921600 reduced_to: 36 - symbol: As # 37 coordinates: [ 0.839037940000000, 0.447365200000000, 0.084655320000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.160962060000000, 0.947365200000000, 0.415344680000000 ] mass: 74.921600 reduced_to: 38 - symbol: As # 39 coordinates: [ 0.160962060000000, 0.552634800000000, 0.915344680000000 ] mass: 74.921600 reduced_to: 39 - symbol: As # 40 coordinates: [ 0.839037940000000, 0.052634800000000, 0.584655320000000 ] mass: 74.921600 reduced_to: 40 - symbol: As # 41 coordinates: [ 0.661319140000000, 0.944229250000000, 0.102960370000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 42 coordinates: [ 0.338680860000000, 0.444229250000000, 0.397039630000000 ] mass: 74.921600 reduced_to: 42 - symbol: As # 43 coordinates: [ 0.338680860000000, 0.055770750000000, 0.897039630000000 ] mass: 74.921600 reduced_to: 43 - symbol: As # 44 coordinates: [ 0.661319140000000, 0.555770750000000, 0.602960370000000 ] mass: 74.921600 reduced_to: 44 - symbol: As # 45 coordinates: [ 0.748030890000000, 0.843735700000000, 0.829735790000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 46 coordinates: [ 0.251969110000000, 0.343735700000000, 0.670264210000000 ] mass: 74.921600 reduced_to: 46 - symbol: As # 47 coordinates: [ 0.251969110000000, 0.156264300000000, 0.170264210000000 ] mass: 74.921600 reduced_to: 47 - symbol: As # 48 coordinates: [ 0.748030890000000, 0.656264300000000, 0.329735790000000 ] mass: 74.921600 reduced_to: 48 - symbol: As # 49 coordinates: [ 0.519789760000000, 0.466668810000000, 0.156337810000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 50 coordinates: [ 0.480210240000000, 0.966668810000000, 0.343662190000000 ] mass: 74.921600 reduced_to: 50 - symbol: As # 51 coordinates: [ 0.480210240000000, 0.533331190000000, 0.843662190000000 ] mass: 74.921600 reduced_to: 51 - symbol: As # 52 coordinates: [ 0.519789760000000, 0.033331190000000, 0.656337810000000 ] mass: 74.921600 reduced_to: 52 - symbol: As # 53 coordinates: [ 0.748417220000000, 0.220993700000000, 0.825577970000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 54 coordinates: [ 0.251582780000000, 0.720993700000000, 0.674422030000000 ] mass: 74.921600 reduced_to: 54 - symbol: As # 55 coordinates: [ 0.251582780000000, 0.779006300000000, 0.174422030000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 56 coordinates: [ 0.748417220000000, 0.279006300000000, 0.325577970000000 ] mass: 74.921600 reduced_to: 56supercell: lattice: - [ 13.050926010000000, 0.000000000000000, 0.024376030000000 ] # a - [ 0.000000000000000, 13.312276340000000, 0.000000000000000 ] # b - [ -0.056254410000000, 0.000000000000000, 14.376042190000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.137606500000000, 0.474189275000000, 0.010637270000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.137606500000000, 0.974189275000000, 0.010637270000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.862393500000000, 0.224189275000000, 0.489362730000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.862393500000000, 0.724189275000000, 0.489362730000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.862393500000000, 0.025810725000000, 0.989362730000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.862393500000000, 0.525810725000000, 0.989362730000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.137606500000000, 0.275810725000000, 0.510637270000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.137606500000000, 0.775810725000000, 0.510637270000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.651245790000000, 0.291624740000000, 0.979103570000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.651245790000000, 0.791624740000000, 0.979103570000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.348754210000000, 0.041624740000000, 0.520896430000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.348754210000000, 0.541624740000000, 0.520896430000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.348754210000000, 0.208375260000000, 0.020896430000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.348754210000000, 0.708375260000000, 0.020896430000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.651245790000000, 0.458375260000000, 0.479103570000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.651245790000000, 0.958375260000000, 0.479103570000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.915859770000000, 0.274983735000000, 0.893139970000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.915859770000000, 0.774983735000000, 0.893139970000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.084140230000000, 0.024983735000000, 0.606860030000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.084140230000000, 0.524983735000000, 0.606860030000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.084140230000000, 0.225016265000000, 0.106860030000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.084140230000000, 0.725016265000000, 0.106860030000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.915859770000000, 0.475016265000000, 0.393139970000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.915859770000000, 0.975016265000000, 0.393139970000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 25 coordinates: [ 0.434620160000000, 0.451766770000000, 0.085455540000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.434620160000000, 0.951766770000000, 0.085455540000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.565379840000000, 0.201766770000000, 0.414544460000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.565379840000000, 0.701766770000000, 0.414544460000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 29 coordinates: [ 0.565379840000000, 0.048233230000000, 0.914544460000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.565379840000000, 0.548233230000000, 0.914544460000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.434620160000000, 0.298233230000000, 0.585455540000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.434620160000000, 0.798233230000000, 0.585455540000000 ] mass: 22.989769 reduced_to: 31 - symbol: Al # 33 coordinates: [ 0.684071340000000, 0.141688235000000, 0.164519300000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 34 coordinates: [ 0.684071340000000, 0.641688235000000, 0.164519300000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 35 coordinates: [ 0.315928660000000, 0.391688235000000, 0.335480700000000 ] mass: 26.981539 reduced_to: 35 - symbol: Al # 36 coordinates: [ 0.315928660000000, 0.891688235000000, 0.335480700000000 ] mass: 26.981539 reduced_to: 35 - symbol: Al # 37 coordinates: [ 0.315928660000000, 0.358311765000000, 0.835480700000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 38 coordinates: [ 0.315928660000000, 0.858311765000000, 0.835480700000000 ] mass: 26.981539 reduced_to: 37 - symbol: Al # 39 coordinates: [ 0.684071340000000, 0.108311765000000, 0.664519300000000 ] mass: 26.981539 reduced_to: 39 - symbol: Al # 40 coordinates: [ 0.684071340000000, 0.608311765000000, 0.664519300000000 ] mass: 26.981539 reduced_to: 39 - symbol: Al # 41 coordinates: [ 0.094561890000000, 0.395349445000000, 0.270371240000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 42 coordinates: [ 0.094561890000000, 0.895349445000000, 0.270371240000000 ] mass: 26.981539 reduced_to: 41 - symbol: Al # 43 coordinates: [ 0.905438110000000, 0.145349445000000, 0.229628760000000 ] mass: 26.981539 reduced_to: 43 - symbol: Al # 44 coordinates: [ 0.905438110000000, 0.645349445000000, 0.229628760000000 ] mass: 26.981539 reduced_to: 43 - symbol: Al # 45 coordinates: [ 0.905438110000000, 0.104650555000000, 0.729628760000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 46 coordinates: [ 0.905438110000000, 0.604650555000000, 0.729628760000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 47 coordinates: [ 0.094561890000000, 0.354650555000000, 0.770371240000000 ] mass: 26.981539 reduced_to: 47 - symbol: Al # 48 coordinates: [ 0.094561890000000, 0.854650555000000, 0.770371240000000 ] mass: 26.981539 reduced_to: 47 - 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