# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8395cb3a-d38d-4f8d-b95d-6e234fda7763/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 Mg2BN2Cl / Pbca (61) / materials id 581639](https://mdr.nims.go.jp/datasets/8a91c923-6ac3-41fe-98ec-6894acd2290a) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.581012610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.792989159999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.561019070000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.699563730000000, 0.451627770000000, 0.057012940000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.942205420000000, 0.749523750000000, 0.807657950000000 ] mass: 24.305000 - symbol: Mg # 3 coordinates: [ 0.942205420000000, 0.750476250000000, 0.307657950000000 ] mass: 24.305000 - symbol: Mg # 4 coordinates: [ 0.442205420000000, 0.749523750000000, 0.692342050000000 ] mass: 24.305000 - symbol: Mg # 5 coordinates: [ 0.442205420000000, 0.750476250000000, 0.192342050000000 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.199563730000000, 0.451627770000000, 0.442987060000000 ] mass: 24.305000 - symbol: Mg # 7 coordinates: [ 0.300436270000000, 0.951627770000000, 0.442987060000000 ] mass: 24.305000 - symbol: Mg # 8 coordinates: [ 0.557794580000000, 0.250476250000000, 0.307657950000000 ] mass: 24.305000 - symbol: Mg # 9 coordinates: [ 0.557794580000000, 0.249523750000000, 0.807657950000000 ] mass: 24.305000 - symbol: Mg # 10 coordinates: [ 0.300436270000000, 0.548372230000000, 0.942987060000000 ] mass: 24.305000 - symbol: Mg # 11 coordinates: [ 0.699563730000000, 0.048372230000000, 0.557012940000000 ] mass: 24.305000 - symbol: Mg # 12 coordinates: [ 0.800436270000000, 0.548372230000000, 0.557012940000000 ] mass: 24.305000 - symbol: Mg # 13 coordinates: [ 0.057794580000000, 0.249523750000000, 0.692342050000000 ] mass: 24.305000 - symbol: Mg # 14 coordinates: [ 0.057794580000000, 0.250476250000000, 0.192342050000000 ] mass: 24.305000 - symbol: Mg # 15 coordinates: [ 0.199563730000000, 0.048372230000000, 0.942987060000000 ] mass: 24.305000 - symbol: Mg # 16 coordinates: [ 0.800436270000000, 0.951627770000000, 0.057012940000000 ] mass: 24.305000 - symbol: B # 17 coordinates: [ 0.642863660000000, 0.538991920000000, 0.801171510000000 ] mass: 10.811000 - symbol: B # 18 coordinates: [ 0.642863660000000, 0.961008080000000, 0.301171510000000 ] mass: 10.811000 - symbol: B # 19 coordinates: [ 0.857136340000000, 0.461008080000000, 0.301171510000000 ] mass: 10.811000 - symbol: B # 20 coordinates: [ 0.357136340000000, 0.461008080000000, 0.198828490000000 ] mass: 10.811000 - symbol: B # 21 coordinates: [ 0.357136340000000, 0.038991920000000, 0.698828490000000 ] mass: 10.811000 - symbol: B # 22 coordinates: [ 0.142863660000000, 0.961008080000000, 0.198828490000000 ] mass: 10.811000 - symbol: B # 23 coordinates: [ 0.857136340000000, 0.038991920000000, 0.801171510000000 ] mass: 10.811000 - symbol: B # 24 coordinates: [ 0.142863660000000, 0.538991920000000, 0.698828490000000 ] mass: 10.811000 - symbol: N # 25 coordinates: [ 0.069233240000000, 0.442597050000000, 0.622055120000000 ] mass: 14.006700 - symbol: N # 26 coordinates: [ 0.930766760000000, 0.942597050000000, 0.877944880000000 ] mass: 14.006700 - symbol: N # 27 coordinates: [ 0.293729850000000, 0.140931000000000, 0.774132310000000 ] mass: 14.006700 - symbol: N # 28 coordinates: [ 0.706270150000000, 0.859069000000000, 0.225867690000000 ] mass: 14.006700 - symbol: N # 29 coordinates: [ 0.706270150000000, 0.640931000000000, 0.725867690000000 ] mass: 14.006700 - 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symbol: N # 40 coordinates: [ 0.069233240000000, 0.057402950000000, 0.122055120000000 ] mass: 14.006700 - symbol: Cl # 41 coordinates: [ 0.438599070000000, 0.657870560000000, 0.458309230000000 ] mass: 35.453000 - symbol: Cl # 42 coordinates: [ 0.061400930000000, 0.157870560000000, 0.458309230000000 ] mass: 35.453000 - symbol: Cl # 43 coordinates: [ 0.561400930000000, 0.157870560000000, 0.041690770000000 ] mass: 35.453000 - symbol: Cl # 44 coordinates: [ 0.438599070000000, 0.842129440000000, 0.958309230000000 ] mass: 35.453000 - symbol: Cl # 45 coordinates: [ 0.561400930000000, 0.342129440000000, 0.541690770000000 ] mass: 35.453000 - symbol: Cl # 46 coordinates: [ 0.061400930000000, 0.342129440000000, 0.958309230000000 ] mass: 35.453000 - symbol: Cl # 47 coordinates: [ 0.938599070000000, 0.842129440000000, 0.541690770000000 ] mass: 35.453000 - symbol: Cl # 48 coordinates: [ 0.938599070000000, 0.657870560000000, 0.041690770000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.151952299632503, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.102113867753939, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.094687832052177 ] # c*unit_cell: lattice: - [ 6.581012610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.792989159999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.561019070000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.699563730000000, 0.451627770000000, 0.057012940000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.942205420000000, 0.749523750000000, 0.807657950000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.942205420000000, 0.750476250000000, 0.307657950000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.442205420000000, 0.749523750000000, 0.692342050000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.442205420000000, 0.750476250000000, 0.192342050000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.199563730000000, 0.451627770000000, 0.442987060000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.300436270000000, 0.951627770000000, 0.442987060000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.557794580000000, 0.250476250000000, 0.307657950000000 ] mass: 24.305000 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.557794580000000, 0.249523750000000, 0.807657950000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.300436270000000, 0.548372230000000, 0.942987060000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.699563730000000, 0.048372230000000, 0.557012940000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.800436270000000, 0.548372230000000, 0.557012940000000 ] mass: 24.305000 reduced_to: 12 - symbol: Mg # 13 coordinates: [ 0.057794580000000, 0.249523750000000, 0.692342050000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.057794580000000, 0.250476250000000, 0.192342050000000 ] mass: 24.305000 reduced_to: 14 - symbol: Mg # 15 coordinates: [ 0.199563730000000, 0.048372230000000, 0.942987060000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 16 coordinates: [ 0.800436270000000, 0.951627770000000, 0.057012940000000 ] mass: 24.305000 reduced_to: 16 - symbol: B # 17 coordinates: [ 0.642863660000000, 0.538991920000000, 0.801171510000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.642863660000000, 0.961008080000000, 0.301171510000000 ] mass: 10.811000 reduced_to: 18 - symbol: B # 19 coordinates: [ 0.857136340000000, 0.461008080000000, 0.301171510000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.357136340000000, 0.461008080000000, 0.198828490000000 ] mass: 10.811000 reduced_to: 20 - symbol: B # 21 coordinates: [ 0.357136340000000, 0.038991920000000, 0.698828490000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.142863660000000, 0.961008080000000, 0.198828490000000 ] mass: 10.811000 reduced_to: 22 - symbol: B # 23 coordinates: [ 0.857136340000000, 0.038991920000000, 0.801171510000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 24 coordinates: [ 0.142863660000000, 0.538991920000000, 0.698828490000000 ] mass: 10.811000 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.069233240000000, 0.442597050000000, 0.622055120000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.930766760000000, 0.942597050000000, 0.877944880000000 ] mass: 14.006700 reduced_to: 26 - symbol: N # 27 coordinates: [ 0.293729850000000, 0.140931000000000, 0.774132310000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.706270150000000, 0.859069000000000, 0.225867690000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 29 coordinates: [ 0.706270150000000, 0.640931000000000, 0.725867690000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.569233240000000, 0.442597050000000, 0.877944880000000 ] mass: 14.006700 reduced_to: 30 - symbol: N # 31 coordinates: [ 0.293729850000000, 0.359069000000000, 0.274132310000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.930766760000000, 0.557402950000000, 0.377944880000000 ] mass: 14.006700 reduced_to: 32 - symbol: N # 33 coordinates: [ 0.206270150000000, 0.640931000000000, 0.774132310000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.430766760000000, 0.557402950000000, 0.122055120000000 ] mass: 14.006700 reduced_to: 34 - symbol: N # 35 coordinates: [ 0.206270150000000, 0.859069000000000, 0.274132310000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.793729850000000, 0.359069000000000, 0.225867690000000 ] mass: 14.006700 reduced_to: 36 - symbol: N # 37 coordinates: [ 0.430766760000000, 0.942597050000000, 0.622055120000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.793729850000000, 0.140931000000000, 0.725867690000000 ] mass: 14.006700 reduced_to: 38 - symbol: N # 39 coordinates: [ 0.569233240000000, 0.057402950000000, 0.377944880000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.069233240000000, 0.057402950000000, 0.122055120000000 ] mass: 14.006700 reduced_to: 40 - symbol: Cl # 41 coordinates: [ 0.438599070000000, 0.657870560000000, 0.458309230000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.061400930000000, 0.157870560000000, 0.458309230000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 43 coordinates: [ 0.561400930000000, 0.157870560000000, 0.041690770000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.438599070000000, 0.842129440000000, 0.958309230000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 45 coordinates: [ 0.561400930000000, 0.342129440000000, 0.541690770000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.061400930000000, 0.342129440000000, 0.958309230000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 47 coordinates: [ 0.938599070000000, 0.842129440000000, 0.541690770000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.938599070000000, 0.657870560000000, 0.041690770000000 ] mass: 35.453000 reduced_to: 48supercell: lattice: - [ 13.162025220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.792989159999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.561019070000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.349781865000000, 0.451627770000000, 0.057012940000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.849781865000000, 0.451627770000000, 0.057012940000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.471102710000000, 0.749523750000000, 0.807657950000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.971102710000000, 0.749523750000000, 0.807657950000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 5 coordinates: [ 0.471102710000000, 0.750476250000000, 0.307657950000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.971102710000000, 0.750476250000000, 0.307657950000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 7 coordinates: [ 0.221102710000000, 0.749523750000000, 0.692342050000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.721102710000000, 0.749523750000000, 0.692342050000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 9 coordinates: [ 0.221102710000000, 0.750476250000000, 0.192342050000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.721102710000000, 0.750476250000000, 0.192342050000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 11 coordinates: [ 0.099781865000000, 0.451627770000000, 0.442987060000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.599781865000000, 0.451627770000000, 0.442987060000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 13 coordinates: [ 0.150218135000000, 0.951627770000000, 0.442987060000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.650218135000000, 0.951627770000000, 0.442987060000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 15 coordinates: [ 0.278897290000000, 0.250476250000000, 0.307657950000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 16 coordinates: [ 0.778897290000000, 0.250476250000000, 0.307657950000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 17 coordinates: [ 0.278897290000000, 0.249523750000000, 0.807657950000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.778897290000000, 0.249523750000000, 0.807657950000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.150218135000000, 0.548372230000000, 0.942987060000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 20 coordinates: [ 0.650218135000000, 0.548372230000000, 0.942987060000000 ] mass: 24.305000 reduced_to: 19 - symbol: Mg # 21 coordinates: [ 0.349781865000000, 0.048372230000000, 0.557012940000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 22 coordinates: [ 0.849781865000000, 0.048372230000000, 0.557012940000000 ] mass: 24.305000 reduced_to: 21 - symbol: Mg # 23 coordinates: [ 0.400218135000000, 0.548372230000000, 0.557012940000000 ] mass: 24.305000 reduced_to: 23 - symbol: Mg # 24 coordinates: [ 0.900218135000000, 0.548372230000000, 0.557012940000000 ] mass: 24.305000 reduced_to: 23 - symbol: Mg # 25 coordinates: [ 0.028897290000000, 0.249523750000000, 0.692342050000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 26 coordinates: [ 0.528897290000000, 0.249523750000000, 0.692342050000000 ] mass: 24.305000 reduced_to: 25 - symbol: Mg # 27 coordinates: [ 0.028897290000000, 0.250476250000000, 0.192342050000000 ] mass: 24.305000 reduced_to: 27 - symbol: Mg # 28 coordinates: [ 0.528897290000000, 0.250476250000000, 0.192342050000000 ] mass: 24.305000 reduced_to: 27 - symbol: Mg # 29 coordinates: [ 0.099781865000000, 0.048372230000000, 0.942987060000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 30 coordinates: [ 0.599781865000000, 0.048372230000000, 0.942987060000000 ] mass: 24.305000 reduced_to: 29 - symbol: Mg # 31 coordinates: [ 0.400218135000000, 0.951627770000000, 0.057012940000000 ] mass: 24.305000 reduced_to: 31 - symbol: Mg # 32 coordinates: [ 0.900218135000000, 0.951627770000000, 0.057012940000000 ] mass: 24.305000 reduced_to: 31 - symbol: B # 33 coordinates: [ 0.321431830000000, 0.538991920000000, 0.801171510000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 34 coordinates: [ 0.821431830000000, 0.538991920000000, 0.801171510000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 35 coordinates: [ 0.321431830000000, 0.961008080000000, 0.301171510000000 ] mass: 10.811000 reduced_to: 35 - symbol: B # 36 coordinates: [ 0.821431830000000, 0.961008080000000, 0.301171510000000 ] mass: 10.811000 reduced_to: 35 - symbol: B # 37 coordinates: [ 0.428568170000000, 0.461008080000000, 0.301171510000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 38 coordinates: [ 0.928568170000000, 0.461008080000000, 0.301171510000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 39 coordinates: [ 0.178568170000000, 0.461008080000000, 0.198828490000000 ] mass: 10.811000 reduced_to: 39 - symbol: B # 40 coordinates: [ 0.678568170000000, 0.461008080000000, 0.198828490000000 ] mass: 10.811000 reduced_to: 39 - symbol: B # 41 coordinates: [ 0.178568170000000, 0.038991920000000, 0.698828490000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 42 coordinates: [ 0.678568170000000, 0.038991920000000, 0.698828490000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 43 coordinates: [ 0.071431830000000, 0.961008080000000, 0.198828490000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 44 coordinates: [ 0.571431830000000, 0.961008080000000, 0.198828490000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 45 coordinates: [ 0.428568170000000, 0.038991920000000, 0.801171510000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 46 coordinates: [ 0.928568170000000, 0.038991920000000, 0.801171510000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 47 coordinates: [ 0.071431830000000, 0.538991920000000, 0.698828490000000 ] mass: 10.811000 reduced_to: 47 - symbol: B # 48 coordinates: [ 0.571431830000000, 0.538991920000000, 0.698828490000000 ] mass: 10.811000 reduced_to: 47 - symbol: N # 49 coordinates: [ 0.034616620000000, 0.442597050000000, 0.622055120000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.534616620000000, 0.442597050000000, 0.622055120000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.465383380000000, 0.942597050000000, 0.877944880000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 52 coordinates: [ 0.965383380000000, 0.942597050000000, 0.877944880000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 53 coordinates: [ 0.146864925000000, 0.140931000000000, 0.774132310000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.646864925000000, 0.140931000000000, 0.774132310000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 55 coordinates: [ 0.353135075000000, 0.859069000000000, 0.225867690000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.853135075000000, 0.859069000000000, 0.225867690000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 57 coordinates: [ 0.353135075000000, 0.640931000000000, 0.725867690000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 58 coordinates: [ 0.853135075000000, 0.640931000000000, 0.725867690000000 ] mass: 14.006700 reduced_to: 57 - symbol: N # 59 coordinates: [ 0.284616620000000, 0.442597050000000, 0.877944880000000 ] mass: 14.006700 reduced_to: 59 - symbol: N # 60 coordinates: [ 0.784616620000000, 0.442597050000000, 0.877944880000000 ] mass: 14.006700 reduced_to: 59 - symbol: N # 61 coordinates: [ 0.146864925000000, 0.359069000000000, 0.274132310000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.646864925000000, 0.359069000000000, 0.274132310000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 63 coordinates: [ 0.465383380000000, 0.557402950000000, 0.377944880000000 ] mass: 14.006700 reduced_to: 63 - symbol: N # 64 coordinates: [ 0.965383380000000, 0.557402950000000, 0.377944880000000 ] mass: 14.006700 reduced_to: 63 - 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