# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d53ea87c-8c54-4a9b-bf1d-43c61995a6b9/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 Na3SiSe4 / P2_1/c (14) / materials id 28303](https://mdr.nims.go.jp/datasets/2257aff2-fbde-4b71-a2c0-2c7acccf3da3) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.276201920000000, 0.000000000000000, 0.012749400000000 ] # a - [ 0.000000000000000, 16.996193819999998, 0.000000000000000 ] # b - [ -2.138077830000000, 0.000000000000000, 13.453283530000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.948816920000000, 0.049275000000000, 0.782814580000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.051183080000000, 0.549275000000000, 0.717185420000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.051183080000000, 0.950725000000000, 0.217185420000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.948816920000000, 0.450725000000000, 0.282814580000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.426260980000000, 0.327577480000000, 0.265702530000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.573739020000000, 0.827577480000000, 0.234297470000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.573739020000000, 0.672422520000000, 0.734297470000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.426260980000000, 0.172422520000000, 0.765702530000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.013794510000000, 0.298391650000000, 0.782119750000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.986205490000000, 0.798391650000000, 0.717880250000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.986205490000000, 0.701608350000000, 0.217880250000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.013794510000000, 0.201608350000000, 0.282119750000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.580387440000000, 0.388174410000000, 0.522107530000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.419612560000000, 0.888174410000000, 0.977892470000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.419612560000000, 0.611825590000000, 0.477892470000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.580387440000000, 0.111825590000000, 0.022107530000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.705690980000000, 0.329030860000000, 0.006327150000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.250301590000000, 0.065652180000000, 0.500225910000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.250301590000000, 0.434347820000000, 0.000225910000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.749698410000000, 0.934347820000000, 0.499774090000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.705690980000000, 0.170969140000000, 0.506327150000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.294309020000000, 0.670969140000000, 0.993672850000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.294309020000000, 0.829030860000000, 0.493672850000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.749698410000000, 0.565652180000000, 0.999774090000000 ] mass: 22.989769 - symbol: Si # 25 coordinates: [ 0.395544780000000, 0.974639970000000, 0.732389930000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.604455220000000, 0.474639970000000, 0.767610070000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.604455220000000, 0.025360030000000, 0.267610070000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.395544780000000, 0.525360030000000, 0.232389930000000 ] mass: 28.085500 - symbol: Si # 29 coordinates: [ 0.117681950000000, 0.225355120000000, 0.026144180000000 ] mass: 28.085500 - symbol: Si # 30 coordinates: [ 0.882318050000000, 0.725355120000000, 0.473855820000000 ] mass: 28.085500 - symbol: Si # 31 coordinates: [ 0.882318050000000, 0.774644880000000, 0.973855820000000 ] mass: 28.085500 - symbol: Si # 32 coordinates: [ 0.117681950000000, 0.274644880000000, 0.526144180000000 ] mass: 28.085500 - symbol: Se # 33 coordinates: [ 0.326081020000000, 0.033740230000000, 0.868937890000000 ] mass: 78.960000 - symbol: Se # 34 coordinates: [ 0.801288420000000, 0.891170580000000, 0.885552050000000 ] mass: 78.960000 - symbol: Se # 35 coordinates: [ 0.801288420000000, 0.608829420000000, 0.385552050000000 ] mass: 78.960000 - symbol: Se # 36 coordinates: [ 0.198711580000000, 0.108829420000000, 0.114447950000000 ] mass: 78.960000 - symbol: Se # 37 coordinates: [ 0.141640650000000, 0.933917360000000, 0.628572870000000 ] mass: 78.960000 - symbol: Se # 38 coordinates: [ 0.858359350000000, 0.433917360000000, 0.871427130000000 ] mass: 78.960000 - symbol: Se # 39 coordinates: [ 0.858359350000000, 0.066082640000000, 0.371427130000000 ] mass: 78.960000 - symbol: Se # 40 coordinates: [ 0.141640650000000, 0.566082640000000, 0.128572870000000 ] mass: 78.960000 - symbol: Se # 41 coordinates: [ 0.338812580000000, 0.267406930000000, 0.939829190000000 ] mass: 78.960000 - symbol: Se # 42 coordinates: [ 0.661187420000000, 0.767406930000000, 0.560170810000000 ] mass: 78.960000 - symbol: Se # 43 coordinates: [ 0.661187420000000, 0.732593070000000, 0.060170810000000 ] mass: 78.960000 - symbol: Se # 44 coordinates: [ 0.338812580000000, 0.232593070000000, 0.439829190000000 ] mass: 78.960000 - symbol: Se # 45 coordinates: [ 0.521266510000000, 0.850365470000000, 0.779002490000000 ] mass: 78.960000 - symbol: Se # 46 coordinates: [ 0.478733490000000, 0.350365470000000, 0.720997510000000 ] mass: 78.960000 - symbol: Se # 47 coordinates: [ 0.478733490000000, 0.149634530000000, 0.220997510000000 ] mass: 78.960000 - symbol: Se # 48 coordinates: [ 0.521266510000000, 0.649634530000000, 0.279002490000000 ] mass: 78.960000 - symbol: Se # 49 coordinates: [ 0.198711580000000, 0.391170580000000, 0.614447950000000 ] mass: 78.960000 - symbol: Se # 50 coordinates: [ 0.673918980000000, 0.533740230000000, 0.631062110000000 ] mass: 78.960000 - symbol: Se # 51 coordinates: [ 0.673918980000000, 0.966259770000000, 0.131062110000000 ] mass: 78.960000 - symbol: Se # 52 coordinates: [ 0.326081020000000, 0.466259770000000, 0.368937890000000 ] mass: 78.960000 - symbol: Se # 53 coordinates: [ 0.060716490000000, 0.180431710000000, 0.634627850000000 ] mass: 78.960000 - symbol: Se # 54 coordinates: [ 0.939283510000000, 0.680431710000000, 0.865372150000000 ] mass: 78.960000 - symbol: Se # 55 coordinates: [ 0.939283510000000, 0.819568290000000, 0.365372150000000 ] mass: 78.960000 - symbol: Se # 56 coordinates: [ 0.060716490000000, 0.319568290000000, 0.134627850000000 ] mass: 78.960000 - symbol: Se # 57 coordinates: [ 0.864394150000000, 0.181132880000000, 0.923569260000000 ] mass: 78.960000 - symbol: Se # 58 coordinates: [ 0.135605850000000, 0.681132880000000, 0.576430740000000 ] mass: 78.960000 - symbol: Se # 59 coordinates: [ 0.135605850000000, 0.818867120000000, 0.076430740000000 ] mass: 78.960000 - symbol: Se # 60 coordinates: [ 0.864394150000000, 0.318867120000000, 0.423569260000000 ] mass: 78.960000 - symbol: Se # 61 coordinates: [ 0.404193360000000, 0.543709150000000, 0.846266460000000 ] mass: 78.960000 - symbol: Se # 62 coordinates: [ 0.595806640000000, 0.043709150000000, 0.653733540000000 ] mass: 78.960000 - symbol: Se # 63 coordinates: [ 0.595806640000000, 0.456290850000000, 0.153733540000000 ] mass: 78.960000 - symbol: Se # 64 coordinates: [ 0.404193360000000, 0.956290850000000, 0.346266460000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.137396077975722, 0.000000000000000, 0.021835822280395 ] # a* - [ 0.000000000000000, 0.058836702534144, 0.000000000000000 ] # b* - [ -0.000130207436173, 0.000000000000000, 0.074310602622631 ] # c*unit_cell: lattice: - [ 7.276201920000000, 0.000000000000000, 0.012749400000000 ] # a - [ 0.000000000000000, 16.996193819999998, 0.000000000000000 ] # b - [ -2.138077830000000, 0.000000000000000, 13.453283530000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.948816920000000, 0.049275000000000, 0.782814580000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.051183080000000, 0.549275000000000, 0.717185420000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.051183080000000, 0.950725000000000, 0.217185420000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.948816920000000, 0.450725000000000, 0.282814580000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.426260980000000, 0.327577480000000, 0.265702530000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.573739020000000, 0.827577480000000, 0.234297470000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.573739020000000, 0.672422520000000, 0.734297470000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.426260980000000, 0.172422520000000, 0.765702530000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.013794510000000, 0.298391650000000, 0.782119750000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.986205490000000, 0.798391650000000, 0.717880250000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.986205490000000, 0.701608350000000, 0.217880250000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.013794510000000, 0.201608350000000, 0.282119750000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.580387440000000, 0.388174410000000, 0.522107530000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.419612560000000, 0.888174410000000, 0.977892470000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.419612560000000, 0.611825590000000, 0.477892470000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.580387440000000, 0.111825590000000, 0.022107530000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.705690980000000, 0.329030860000000, 0.006327150000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.250301590000000, 0.065652180000000, 0.500225910000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.250301590000000, 0.434347820000000, 0.000225910000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.749698410000000, 0.934347820000000, 0.499774090000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.705690980000000, 0.170969140000000, 0.506327150000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.294309020000000, 0.670969140000000, 0.993672850000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.294309020000000, 0.829030860000000, 0.493672850000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.749698410000000, 0.565652180000000, 0.999774090000000 ] mass: 22.989769 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.395544780000000, 0.974639970000000, 0.732389930000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.604455220000000, 0.474639970000000, 0.767610070000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.604455220000000, 0.025360030000000, 0.267610070000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.395544780000000, 0.525360030000000, 0.232389930000000 ] mass: 28.085500 reduced_to: 28 - symbol: Si # 29 coordinates: [ 0.117681950000000, 0.225355120000000, 0.026144180000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.882318050000000, 0.725355120000000, 0.473855820000000 ] mass: 28.085500 reduced_to: 30 - symbol: Si # 31 coordinates: [ 0.882318050000000, 0.774644880000000, 0.973855820000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.117681950000000, 0.274644880000000, 0.526144180000000 ] mass: 28.085500 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.326081020000000, 0.033740230000000, 0.868937890000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.801288420000000, 0.891170580000000, 0.885552050000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.801288420000000, 0.608829420000000, 0.385552050000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.198711580000000, 0.108829420000000, 0.114447950000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.141640650000000, 0.933917360000000, 0.628572870000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.858359350000000, 0.433917360000000, 0.871427130000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 39 coordinates: [ 0.858359350000000, 0.066082640000000, 0.371427130000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.141640650000000, 0.566082640000000, 0.128572870000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.338812580000000, 0.267406930000000, 0.939829190000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.661187420000000, 0.767406930000000, 0.560170810000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 43 coordinates: [ 0.661187420000000, 0.732593070000000, 0.060170810000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.338812580000000, 0.232593070000000, 0.439829190000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 45 coordinates: [ 0.521266510000000, 0.850365470000000, 0.779002490000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.478733490000000, 0.350365470000000, 0.720997510000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.478733490000000, 0.149634530000000, 0.220997510000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.521266510000000, 0.649634530000000, 0.279002490000000 ] mass: 78.960000 reduced_to: 48 - symbol: Se # 49 coordinates: [ 0.198711580000000, 0.391170580000000, 0.614447950000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.673918980000000, 0.533740230000000, 0.631062110000000 ] mass: 78.960000 reduced_to: 50 - symbol: Se # 51 coordinates: [ 0.673918980000000, 0.966259770000000, 0.131062110000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 52 coordinates: [ 0.326081020000000, 0.466259770000000, 0.368937890000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 53 coordinates: [ 0.060716490000000, 0.180431710000000, 0.634627850000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.939283510000000, 0.680431710000000, 0.865372150000000 ] mass: 78.960000 reduced_to: 54 - symbol: Se # 55 coordinates: [ 0.939283510000000, 0.819568290000000, 0.365372150000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.060716490000000, 0.319568290000000, 0.134627850000000 ] mass: 78.960000 reduced_to: 56 - symbol: Se # 57 coordinates: [ 0.864394150000000, 0.181132880000000, 0.923569260000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.135605850000000, 0.681132880000000, 0.576430740000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 59 coordinates: [ 0.135605850000000, 0.818867120000000, 0.076430740000000 ] mass: 78.960000 reduced_to: 59 - symbol: Se # 60 coordinates: [ 0.864394150000000, 0.318867120000000, 0.423569260000000 ] mass: 78.960000 reduced_to: 60 - symbol: Se # 61 coordinates: [ 0.404193360000000, 0.543709150000000, 0.846266460000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.595806640000000, 0.043709150000000, 0.653733540000000 ] mass: 78.960000 reduced_to: 62 - symbol: Se # 63 coordinates: [ 0.595806640000000, 0.456290850000000, 0.153733540000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 64 coordinates: [ 0.404193360000000, 0.956290850000000, 0.346266460000000 ] mass: 78.960000 reduced_to: 64supercell: lattice: - [ 14.552403840000000, 0.000000000000000, 0.025498800000000 ] # a - [ 0.000000000000000, 16.996193819999998, 0.000000000000000 ] # b - [ -2.138077830000000, 0.000000000000000, 13.453283530000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.474408460000000, 0.049275000000000, 0.782814580000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.974408460000000, 0.049275000000000, 0.782814580000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.025591540000000, 0.549275000000000, 0.717185420000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.525591540000000, 0.549275000000000, 0.717185420000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.025591540000000, 0.950725000000000, 0.217185420000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.525591540000000, 0.950725000000000, 0.217185420000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.474408460000000, 0.450725000000000, 0.282814580000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.974408460000000, 0.450725000000000, 0.282814580000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.213130490000000, 0.327577480000000, 0.265702530000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.713130490000000, 0.327577480000000, 0.265702530000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.286869510000000, 0.827577480000000, 0.234297470000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.786869510000000, 0.827577480000000, 0.234297470000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.286869510000000, 0.672422520000000, 0.734297470000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.786869510000000, 0.672422520000000, 0.734297470000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.213130490000000, 0.172422520000000, 0.765702530000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.713130490000000, 0.172422520000000, 0.765702530000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.006897255000000, 0.298391650000000, 0.782119750000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.506897255000000, 0.298391650000000, 0.782119750000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.493102745000000, 0.798391650000000, 0.717880250000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.993102745000000, 0.798391650000000, 0.717880250000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.493102745000000, 0.701608350000000, 0.217880250000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.993102745000000, 0.701608350000000, 0.217880250000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.006897255000000, 0.201608350000000, 0.282119750000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.506897255000000, 0.201608350000000, 0.282119750000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 25 coordinates: [ 0.290193720000000, 0.388174410000000, 0.522107530000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.790193720000000, 0.388174410000000, 0.522107530000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.209806280000000, 0.888174410000000, 0.977892470000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.709806280000000, 0.888174410000000, 0.977892470000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 29 coordinates: [ 0.209806280000000, 0.611825590000000, 0.477892470000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.709806280000000, 0.611825590000000, 0.477892470000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.290193720000000, 0.111825590000000, 0.022107530000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.790193720000000, 0.111825590000000, 0.022107530000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 33 coordinates: [ 0.352845490000000, 0.329030860000000, 0.006327150000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.852845490000000, 0.329030860000000, 0.006327150000000 ] mass: 22.989769 reduced_to: 33 - 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