# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b28663c-40ea-4bda-a936-542488f0597c/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 NaCaAlF6 / P2_1/c (14) / materials id 558169](https://mdr.nims.go.jp/datasets/f8dddcdf-9418-4dff-9ed6-926eaa196533) ## 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: - [ 8.731870250000000, 0.000000000000000, -0.016904440000000 ] # a - [ 0.000000000000000, 5.186311620000000, 0.000000000000000 ] # b - [ -0.638380530000000, 0.000000000000000, 20.229647190000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.026443830000000, 0.238292180000000, 0.318358710000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.973556170000000, 0.738292180000000, 0.181641290000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.973556170000000, 0.761707820000000, 0.681641290000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.956734780000000, 0.793438450000000, 0.936998700000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.956734780000000, 0.706561550000000, 0.436998700000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.026443830000000, 0.261707820000000, 0.818358710000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.043265220000000, 0.293438450000000, 0.563001300000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.043265220000000, 0.206561550000000, 0.063001300000000 ] mass: 22.989769 - symbol: Ca # 9 coordinates: [ 0.363047470000000, 0.240420440000000, 0.688921570000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.366839190000000, 0.187900950000000, 0.936180210000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.633160810000000, 0.812099050000000, 0.063819790000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.636952530000000, 0.759579560000000, 0.311078430000000 ] mass: 40.078000 - symbol: Ca # 13 coordinates: [ 0.363047470000000, 0.259579560000000, 0.188921570000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.633160810000000, 0.687900950000000, 0.563819790000000 ] mass: 40.078000 - symbol: Ca # 15 coordinates: [ 0.636952530000000, 0.740420440000000, 0.811078430000000 ] mass: 40.078000 - symbol: Ca # 16 coordinates: [ 0.366839190000000, 0.312099050000000, 0.436180210000000 ] mass: 40.078000 - symbol: Al # 17 coordinates: [ 0.742738620000000, 0.244937320000000, 0.179700070000000 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.257261380000000, 0.744937320000000, 0.320299930000000 ] mass: 26.981539 - symbol: Al # 19 coordinates: [ 0.256976220000000, 0.811195850000000, 0.572632850000000 ] mass: 26.981539 - symbol: Al # 20 coordinates: [ 0.743023780000000, 0.311195850000000, 0.927367150000000 ] mass: 26.981539 - symbol: Al # 21 coordinates: [ 0.743023780000000, 0.188804150000000, 0.427367150000000 ] mass: 26.981539 - symbol: Al # 22 coordinates: [ 0.742738620000000, 0.255062680000000, 0.679700070000000 ] mass: 26.981539 - symbol: Al # 23 coordinates: [ 0.256976220000000, 0.688804150000000, 0.072632850000000 ] mass: 26.981539 - symbol: Al # 24 coordinates: [ 0.257261380000000, 0.755062680000000, 0.820299930000000 ] mass: 26.981539 - symbol: F # 25 coordinates: [ 0.242429990000000, 0.479683820000000, 0.873923870000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.743296400000000, 0.546197460000000, 0.728965870000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.606727610000000, 0.092569090000000, 0.734247850000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.267768560000000, 0.402345460000000, 0.020513600000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.919442140000000, 0.278892590000000, 0.467077750000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.906204210000000, 0.142962200000000, 0.725139810000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.376976700000000, 0.867382570000000, 0.016620970000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.093795790000000, 0.857037800000000, 0.274860190000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.161094920000000, 0.490173150000000, 0.133295140000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.155339040000000, 0.948699030000000, 0.881926210000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.732231440000000, 0.902345460000000, 0.479486400000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.242429990000000, 0.020316180000000, 0.373923870000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.267768560000000, 0.097654540000000, 0.520513600000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.743296400000000, 0.953802540000000, 0.228965870000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.906204210000000, 0.357037800000000, 0.225139810000000 ] mass: 18.998403 - symbol: F # 40 coordinates: [ 0.435466000000000, 0.900587690000000, 0.615914810000000 ] mass: 18.998403 - symbol: F # 41 coordinates: [ 0.765121050000000, 0.467128090000000, 0.373209580000000 ] mass: 18.998403 - symbol: F # 42 coordinates: [ 0.234878950000000, 0.532871910000000, 0.626790420000000 ] mass: 18.998403 - symbol: F # 43 coordinates: [ 0.757570010000000, 0.979683820000000, 0.626076130000000 ] mass: 18.998403 - symbol: F # 44 coordinates: [ 0.623023300000000, 0.367382570000000, 0.483379030000000 ] mass: 18.998403 - symbol: F # 45 coordinates: [ 0.161094920000000, 0.009826850000000, 0.633295140000000 ] mass: 18.998403 - symbol: F # 46 coordinates: [ 0.732231440000000, 0.597654540000000, 0.979486400000000 ] mass: 18.998403 - symbol: F # 47 coordinates: [ 0.568844300000000, 0.123464800000000, 0.135345100000000 ] mass: 18.998403 - symbol: F # 48 coordinates: [ 0.376976700000000, 0.632617430000000, 0.516620970000000 ] mass: 18.998403 - symbol: F # 49 coordinates: [ 0.623023300000000, 0.132617430000000, 0.983379030000000 ] mass: 18.998403 - symbol: F # 50 coordinates: [ 0.844660960000000, 0.448699030000000, 0.618073790000000 ] mass: 18.998403 - symbol: F # 51 coordinates: [ 0.757570010000000, 0.520316180000000, 0.126076130000000 ] mass: 18.998403 - symbol: F # 52 coordinates: [ 0.234878950000000, 0.967128090000000, 0.126790420000000 ] mass: 18.998403 - symbol: F # 53 coordinates: [ 0.568844300000000, 0.376535200000000, 0.635345100000000 ] mass: 18.998403 - symbol: F # 54 coordinates: [ 0.564534000000000, 0.099412310000000, 0.384085190000000 ] mass: 18.998403 - symbol: F # 55 coordinates: [ 0.431155700000000, 0.876535200000000, 0.864654900000000 ] mass: 18.998403 - symbol: F # 56 coordinates: [ 0.564534000000000, 0.400587690000000, 0.884085190000000 ] mass: 18.998403 - symbol: F # 57 coordinates: [ 0.393272390000000, 0.592569090000000, 0.765752150000000 ] mass: 18.998403 - symbol: F # 58 coordinates: [ 0.080557860000000, 0.778892590000000, 0.032922250000000 ] mass: 18.998403 - symbol: F # 59 coordinates: [ 0.256703600000000, 0.046197460000000, 0.771034130000000 ] mass: 18.998403 - symbol: F # 60 coordinates: [ 0.256703600000000, 0.453802540000000, 0.271034130000000 ] mass: 18.998403 - symbol: F # 61 coordinates: [ 0.431155700000000, 0.623464800000000, 0.364654900000000 ] mass: 18.998403 - symbol: F # 62 coordinates: [ 0.844660960000000, 0.051300970000000, 0.118073790000000 ] mass: 18.998403 - symbol: F # 63 coordinates: [ 0.093795790000000, 0.642962200000000, 0.774860190000000 ] mass: 18.998403 - symbol: F # 64 coordinates: [ 0.080557860000000, 0.721107410000000, 0.532922250000000 ] mass: 18.998403 - symbol: F # 65 coordinates: [ 0.435466000000000, 0.599412310000000, 0.115914810000000 ] mass: 18.998403 - symbol: F # 66 coordinates: [ 0.606727610000000, 0.407430910000000, 0.234247850000000 ] mass: 18.998403 - symbol: F # 67 coordinates: [ 0.765121050000000, 0.032871910000000, 0.873209580000000 ] mass: 18.998403 - symbol: F # 68 coordinates: [ 0.919442140000000, 0.221107410000000, 0.967077750000000 ] mass: 18.998403 - symbol: F # 69 coordinates: [ 0.838905080000000, 0.509826850000000, 0.866704860000000 ] mass: 18.998403 - symbol: F # 70 coordinates: [ 0.393272390000000, 0.907430910000000, 0.265752150000000 ] mass: 18.998403 - symbol: F # 71 coordinates: [ 0.155339040000000, 0.551300970000000, 0.381926210000000 ] mass: 18.998403 - symbol: F # 72 coordinates: [ 0.838905080000000, 0.990173150000000, 0.366704860000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.114529999549892, 0.000000000000000, 0.003614186699692 ] # a* - [ 0.000000000000000, 0.192815255478228, 0.000000000000000 ] # b* - [ 0.000095704363374, 0.000000000000000, 0.049435419531022 ] # c*unit_cell: lattice: - [ 8.731870250000000, 0.000000000000000, -0.016904440000000 ] # a - [ 0.000000000000000, 5.186311620000000, 0.000000000000000 ] # b - [ -0.638380530000000, 0.000000000000000, 20.229647190000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.026443830000000, 0.238292180000000, 0.318358710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.973556170000000, 0.738292180000000, 0.181641290000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.973556170000000, 0.761707820000000, 0.681641290000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.956734780000000, 0.793438450000000, 0.936998700000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.956734780000000, 0.706561550000000, 0.436998700000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.026443830000000, 0.261707820000000, 0.818358710000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.043265220000000, 0.293438450000000, 0.563001300000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.043265220000000, 0.206561550000000, 0.063001300000000 ] mass: 22.989769 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.363047470000000, 0.240420440000000, 0.688921570000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.366839190000000, 0.187900950000000, 0.936180210000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.633160810000000, 0.812099050000000, 0.063819790000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.636952530000000, 0.759579560000000, 0.311078430000000 ] mass: 40.078000 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.363047470000000, 0.259579560000000, 0.188921570000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.633160810000000, 0.687900950000000, 0.563819790000000 ] mass: 40.078000 reduced_to: 14 - symbol: Ca # 15 coordinates: [ 0.636952530000000, 0.740420440000000, 0.811078430000000 ] mass: 40.078000 reduced_to: 15 - symbol: Ca # 16 coordinates: [ 0.366839190000000, 0.312099050000000, 0.436180210000000 ] mass: 40.078000 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.742738620000000, 0.244937320000000, 0.179700070000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.257261380000000, 0.744937320000000, 0.320299930000000 ] mass: 26.981539 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.256976220000000, 0.811195850000000, 0.572632850000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.743023780000000, 0.311195850000000, 0.927367150000000 ] mass: 26.981539 reduced_to: 20 - symbol: Al # 21 coordinates: [ 0.743023780000000, 0.188804150000000, 0.427367150000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.742738620000000, 0.255062680000000, 0.679700070000000 ] mass: 26.981539 reduced_to: 22 - symbol: Al # 23 coordinates: [ 0.256976220000000, 0.688804150000000, 0.072632850000000 ] mass: 26.981539 reduced_to: 23 - symbol: Al # 24 coordinates: [ 0.257261380000000, 0.755062680000000, 0.820299930000000 ] mass: 26.981539 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.242429990000000, 0.479683820000000, 0.873923870000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.743296400000000, 0.546197460000000, 0.728965870000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.606727610000000, 0.092569090000000, 0.734247850000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.267768560000000, 0.402345460000000, 0.020513600000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.919442140000000, 0.278892590000000, 0.467077750000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.906204210000000, 0.142962200000000, 0.725139810000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.376976700000000, 0.867382570000000, 0.016620970000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.093795790000000, 0.857037800000000, 0.274860190000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.161094920000000, 0.490173150000000, 0.133295140000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.155339040000000, 0.948699030000000, 0.881926210000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.732231440000000, 0.902345460000000, 0.479486400000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.242429990000000, 0.020316180000000, 0.373923870000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.267768560000000, 0.097654540000000, 0.520513600000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.743296400000000, 0.953802540000000, 0.228965870000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.906204210000000, 0.357037800000000, 0.225139810000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.435466000000000, 0.900587690000000, 0.615914810000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.765121050000000, 0.467128090000000, 0.373209580000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.234878950000000, 0.532871910000000, 0.626790420000000 ] mass: 18.998403 reduced_to: 42 - symbol: F # 43 coordinates: [ 0.757570010000000, 0.979683820000000, 0.626076130000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.623023300000000, 0.367382570000000, 0.483379030000000 ] mass: 18.998403 reduced_to: 44 - symbol: F # 45 coordinates: [ 0.161094920000000, 0.009826850000000, 0.633295140000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.732231440000000, 0.597654540000000, 0.979486400000000 ] mass: 18.998403 reduced_to: 46 - symbol: F # 47 coordinates: [ 0.568844300000000, 0.123464800000000, 0.135345100000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.376976700000000, 0.632617430000000, 0.516620970000000 ] mass: 18.998403 reduced_to: 48 - symbol: F # 49 coordinates: [ 0.623023300000000, 0.132617430000000, 0.983379030000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.844660960000000, 0.448699030000000, 0.618073790000000 ] mass: 18.998403 reduced_to: 50 - symbol: F # 51 coordinates: [ 0.757570010000000, 0.520316180000000, 0.126076130000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.234878950000000, 0.967128090000000, 0.126790420000000 ] mass: 18.998403 reduced_to: 52 - symbol: F # 53 coordinates: [ 0.568844300000000, 0.376535200000000, 0.635345100000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.564534000000000, 0.099412310000000, 0.384085190000000 ] mass: 18.998403 reduced_to: 54 - symbol: F # 55 coordinates: [ 0.431155700000000, 0.876535200000000, 0.864654900000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.564534000000000, 0.400587690000000, 0.884085190000000 ] mass: 18.998403 reduced_to: 56 - symbol: F # 57 coordinates: [ 0.393272390000000, 0.592569090000000, 0.765752150000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.080557860000000, 0.778892590000000, 0.032922250000000 ] mass: 18.998403 reduced_to: 58 - symbol: F # 59 coordinates: [ 0.256703600000000, 0.046197460000000, 0.771034130000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.256703600000000, 0.453802540000000, 0.271034130000000 ] mass: 18.998403 reduced_to: 60 - symbol: F # 61 coordinates: [ 0.431155700000000, 0.623464800000000, 0.364654900000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.844660960000000, 0.051300970000000, 0.118073790000000 ] mass: 18.998403 reduced_to: 62 - symbol: F # 63 coordinates: [ 0.093795790000000, 0.642962200000000, 0.774860190000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 64 coordinates: [ 0.080557860000000, 0.721107410000000, 0.532922250000000 ] mass: 18.998403 reduced_to: 64 - symbol: F # 65 coordinates: [ 0.435466000000000, 0.599412310000000, 0.115914810000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.606727610000000, 0.407430910000000, 0.234247850000000 ] mass: 18.998403 reduced_to: 66 - symbol: F # 67 coordinates: [ 0.765121050000000, 0.032871910000000, 0.873209580000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 68 coordinates: [ 0.919442140000000, 0.221107410000000, 0.967077750000000 ] mass: 18.998403 reduced_to: 68 - symbol: F # 69 coordinates: [ 0.838905080000000, 0.509826850000000, 0.866704860000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.393272390000000, 0.907430910000000, 0.265752150000000 ] mass: 18.998403 reduced_to: 70 - symbol: F # 71 coordinates: [ 0.155339040000000, 0.551300970000000, 0.381926210000000 ] mass: 18.998403 reduced_to: 71 - symbol: F # 72 coordinates: [ 0.838905080000000, 0.990173150000000, 0.366704860000000 ] mass: 18.998403 reduced_to: 72supercell: lattice: - [ 8.731870250000000, 0.000000000000000, -0.016904440000000 ] # a - [ 0.000000000000000, 10.372623239999999, 0.000000000000000 ] # b - [ -0.638380530000000, 0.000000000000000, 20.229647190000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.026443830000000, 0.119146090000000, 0.318358710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.026443830000000, 0.619146090000000, 0.318358710000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.973556170000000, 0.369146090000000, 0.181641290000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.973556170000000, 0.869146090000000, 0.181641290000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.973556170000000, 0.380853910000000, 0.681641290000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.973556170000000, 0.880853910000000, 0.681641290000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.956734780000000, 0.396719225000000, 0.936998700000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.956734780000000, 0.896719225000000, 0.936998700000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.956734780000000, 0.353280775000000, 0.436998700000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.956734780000000, 0.853280775000000, 0.436998700000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.026443830000000, 0.130853910000000, 0.818358710000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.026443830000000, 0.630853910000000, 0.818358710000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.043265220000000, 0.146719225000000, 0.563001300000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.043265220000000, 0.646719225000000, 0.563001300000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.043265220000000, 0.103280775000000, 0.063001300000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.043265220000000, 0.603280775000000, 0.063001300000000 ] mass: 22.989769 reduced_to: 15 - symbol: Ca # 17 coordinates: [ 0.363047470000000, 0.120210220000000, 0.688921570000000 ] mass: 40.078000 reduced_to: 17 - 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