# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7bc81f76-893a-4040-a034-95b540b13b49/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 SrLi2CrN3 / Pbca (61) / materials id 629430](https://mdr.nims.go.jp/datasets/4ee6ccb7-645e-4dde-b10f-7b888ee8417b) ## 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: - [ 7.280352440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.424331690000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.044525289999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.915706100000000, 0.083608110000000, 0.691514760000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.084293900000000, 0.916391890000000, 0.308485240000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.584293900000000, 0.916391890000000, 0.191514760000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.415706100000000, 0.416391890000000, 0.308485240000000 ] mass: 87.620000 - symbol: Sr # 5 coordinates: [ 0.915706100000000, 0.416391890000000, 0.191514760000000 ] mass: 87.620000 - symbol: Sr # 6 coordinates: [ 0.415706100000000, 0.083608110000000, 0.808485240000000 ] mass: 87.620000 - symbol: Sr # 7 coordinates: [ 0.084293900000000, 0.583608110000000, 0.808485240000000 ] mass: 87.620000 - symbol: Sr # 8 coordinates: [ 0.584293900000000, 0.583608110000000, 0.691514760000000 ] mass: 87.620000 - symbol: Li # 9 coordinates: [ 0.290380430000000, 0.683248900000000, 0.122869010000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.094492230000000, 0.280195100000000, 0.885167500000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.594492230000000, 0.219804900000000, 0.114832500000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.709619570000000, 0.316751100000000, 0.877130990000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.405507770000000, 0.780195100000000, 0.885167500000000 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.790380430000000, 0.816751100000000, 0.877130990000000 ] mass: 6.941000 - symbol: Li # 15 coordinates: [ 0.209619570000000, 0.316751100000000, 0.622869010000000 ] mass: 6.941000 - symbol: Li # 16 coordinates: [ 0.905507770000000, 0.780195100000000, 0.614832500000000 ] mass: 6.941000 - symbol: Li # 17 coordinates: [ 0.905507770000000, 0.719804900000000, 0.114832500000000 ] mass: 6.941000 - symbol: Li # 18 coordinates: [ 0.094492230000000, 0.219804900000000, 0.385167500000000 ] mass: 6.941000 - symbol: Li # 19 coordinates: [ 0.405507770000000, 0.719804900000000, 0.385167500000000 ] mass: 6.941000 - symbol: Li # 20 coordinates: [ 0.290380430000000, 0.816751100000000, 0.622869010000000 ] mass: 6.941000 - symbol: Li # 21 coordinates: [ 0.790380430000000, 0.683248900000000, 0.377130990000000 ] mass: 6.941000 - symbol: Li # 22 coordinates: [ 0.594492230000000, 0.280195100000000, 0.614832500000000 ] mass: 6.941000 - symbol: Li # 23 coordinates: [ 0.209619570000000, 0.183248900000000, 0.122869010000000 ] mass: 6.941000 - symbol: Li # 24 coordinates: [ 0.709619570000000, 0.183248900000000, 0.377130990000000 ] mass: 6.941000 - symbol: Cr # 25 coordinates: [ 0.604788590000000, 0.582388700000000, 0.047338590000000 ] mass: 51.996100 - symbol: Cr # 26 coordinates: [ 0.104788590000000, 0.582388700000000, 0.452661410000000 ] mass: 51.996100 - symbol: Cr # 27 coordinates: [ 0.895211410000000, 0.417611300000000, 0.547338590000000 ] mass: 51.996100 - symbol: Cr # 28 coordinates: [ 0.395211410000000, 0.417611300000000, 0.952661410000000 ] mass: 51.996100 - symbol: Cr # 29 coordinates: [ 0.104788590000000, 0.917611300000000, 0.952661410000000 ] mass: 51.996100 - symbol: Cr # 30 coordinates: [ 0.604788590000000, 0.917611300000000, 0.547338590000000 ] mass: 51.996100 - symbol: Cr # 31 coordinates: [ 0.895211410000000, 0.082388700000000, 0.047338590000000 ] mass: 51.996100 - symbol: Cr # 32 coordinates: [ 0.395211410000000, 0.082388700000000, 0.452661410000000 ] mass: 51.996100 - symbol: N # 33 coordinates: [ 0.603524120000000, 0.095736220000000, 0.567490750000000 ] mass: 14.006700 - symbol: N # 34 coordinates: [ 0.926734410000000, 0.344338370000000, 0.716557760000000 ] mass: 14.006700 - symbol: N # 35 coordinates: [ 0.790980180000000, 0.627335010000000, 0.948448870000000 ] mass: 14.006700 - symbol: N # 36 coordinates: [ 0.103524120000000, 0.404263780000000, 0.432509250000000 ] mass: 14.006700 - symbol: N # 37 coordinates: [ 0.573265590000000, 0.844338370000000, 0.716557760000000 ] mass: 14.006700 - symbol: N # 38 coordinates: [ 0.396475880000000, 0.595736220000000, 0.932509250000000 ] mass: 14.006700 - symbol: N # 39 coordinates: [ 0.709019820000000, 0.127335010000000, 0.948448870000000 ] mass: 14.006700 - symbol: N # 40 coordinates: [ 0.926734410000000, 0.155661630000000, 0.216557760000000 ] mass: 14.006700 - symbol: N # 41 coordinates: [ 0.290980180000000, 0.872664990000000, 0.051551130000000 ] mass: 14.006700 - symbol: N # 42 coordinates: [ 0.209019820000000, 0.372664990000000, 0.051551130000000 ] mass: 14.006700 - symbol: N # 43 coordinates: [ 0.073265590000000, 0.655661630000000, 0.283442240000000 ] mass: 14.006700 - symbol: N # 44 coordinates: [ 0.426734410000000, 0.344338370000000, 0.783442240000000 ] mass: 14.006700 - symbol: N # 45 coordinates: [ 0.103524120000000, 0.095736220000000, 0.932509250000000 ] mass: 14.006700 - symbol: N # 46 coordinates: [ 0.573265590000000, 0.655661630000000, 0.216557760000000 ] mass: 14.006700 - symbol: N # 47 coordinates: [ 0.426734410000000, 0.155661630000000, 0.283442240000000 ] mass: 14.006700 - symbol: N # 48 coordinates: [ 0.209019820000000, 0.127335010000000, 0.551551130000000 ] mass: 14.006700 - symbol: N # 49 coordinates: [ 0.073265590000000, 0.844338370000000, 0.783442240000000 ] mass: 14.006700 - symbol: N # 50 coordinates: [ 0.603524120000000, 0.404263780000000, 0.067490750000000 ] mass: 14.006700 - symbol: N # 51 coordinates: [ 0.790980180000000, 0.872664990000000, 0.448448870000000 ] mass: 14.006700 - symbol: N # 52 coordinates: [ 0.290980180000000, 0.627335010000000, 0.551551130000000 ] mass: 14.006700 - symbol: N # 53 coordinates: [ 0.396475880000000, 0.904263780000000, 0.432509250000000 ] mass: 14.006700 - symbol: N # 54 coordinates: [ 0.896475880000000, 0.904263780000000, 0.067490750000000 ] mass: 14.006700 - symbol: N # 55 coordinates: [ 0.896475880000000, 0.595736220000000, 0.567490750000000 ] mass: 14.006700 - symbol: N # 56 coordinates: [ 0.709019820000000, 0.372664990000000, 0.448448870000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.137355987672487, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.095929411087264, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.110564122265835 ] # c*unit_cell: lattice: - [ 7.280352440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.424331690000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.044525289999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.915706100000000, 0.083608110000000, 0.691514760000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.084293900000000, 0.916391890000000, 0.308485240000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.584293900000000, 0.916391890000000, 0.191514760000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.415706100000000, 0.416391890000000, 0.308485240000000 ] mass: 87.620000 reduced_to: 4 - symbol: Sr # 5 coordinates: [ 0.915706100000000, 0.416391890000000, 0.191514760000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.415706100000000, 0.083608110000000, 0.808485240000000 ] mass: 87.620000 reduced_to: 6 - symbol: Sr # 7 coordinates: [ 0.084293900000000, 0.583608110000000, 0.808485240000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.584293900000000, 0.583608110000000, 0.691514760000000 ] mass: 87.620000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.290380430000000, 0.683248900000000, 0.122869010000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.094492230000000, 0.280195100000000, 0.885167500000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.594492230000000, 0.219804900000000, 0.114832500000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.709619570000000, 0.316751100000000, 0.877130990000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.405507770000000, 0.780195100000000, 0.885167500000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.790380430000000, 0.816751100000000, 0.877130990000000 ] mass: 6.941000 reduced_to: 14 - symbol: Li # 15 coordinates: [ 0.209619570000000, 0.316751100000000, 0.622869010000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.905507770000000, 0.780195100000000, 0.614832500000000 ] mass: 6.941000 reduced_to: 16 - symbol: Li # 17 coordinates: [ 0.905507770000000, 0.719804900000000, 0.114832500000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.094492230000000, 0.219804900000000, 0.385167500000000 ] mass: 6.941000 reduced_to: 18 - symbol: Li # 19 coordinates: [ 0.405507770000000, 0.719804900000000, 0.385167500000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.290380430000000, 0.816751100000000, 0.622869010000000 ] mass: 6.941000 reduced_to: 20 - symbol: Li # 21 coordinates: [ 0.790380430000000, 0.683248900000000, 0.377130990000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.594492230000000, 0.280195100000000, 0.614832500000000 ] mass: 6.941000 reduced_to: 22 - symbol: Li # 23 coordinates: [ 0.209619570000000, 0.183248900000000, 0.122869010000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.709619570000000, 0.183248900000000, 0.377130990000000 ] mass: 6.941000 reduced_to: 24 - symbol: Cr # 25 coordinates: [ 0.604788590000000, 0.582388700000000, 0.047338590000000 ] mass: 51.996100 reduced_to: 25 - symbol: Cr # 26 coordinates: [ 0.104788590000000, 0.582388700000000, 0.452661410000000 ] mass: 51.996100 reduced_to: 26 - symbol: Cr # 27 coordinates: [ 0.895211410000000, 0.417611300000000, 0.547338590000000 ] mass: 51.996100 reduced_to: 27 - symbol: Cr # 28 coordinates: [ 0.395211410000000, 0.417611300000000, 0.952661410000000 ] mass: 51.996100 reduced_to: 28 - symbol: Cr # 29 coordinates: [ 0.104788590000000, 0.917611300000000, 0.952661410000000 ] mass: 51.996100 reduced_to: 29 - symbol: Cr # 30 coordinates: [ 0.604788590000000, 0.917611300000000, 0.547338590000000 ] mass: 51.996100 reduced_to: 30 - symbol: Cr # 31 coordinates: [ 0.895211410000000, 0.082388700000000, 0.047338590000000 ] mass: 51.996100 reduced_to: 31 - symbol: Cr # 32 coordinates: [ 0.395211410000000, 0.082388700000000, 0.452661410000000 ] mass: 51.996100 reduced_to: 32 - symbol: N # 33 coordinates: [ 0.603524120000000, 0.095736220000000, 0.567490750000000 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.926734410000000, 0.344338370000000, 0.716557760000000 ] mass: 14.006700 reduced_to: 34 - symbol: N # 35 coordinates: [ 0.790980180000000, 0.627335010000000, 0.948448870000000 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.103524120000000, 0.404263780000000, 0.432509250000000 ] mass: 14.006700 reduced_to: 36 - symbol: N # 37 coordinates: [ 0.573265590000000, 0.844338370000000, 0.716557760000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.396475880000000, 0.595736220000000, 0.932509250000000 ] mass: 14.006700 reduced_to: 38 - symbol: N # 39 coordinates: [ 0.709019820000000, 0.127335010000000, 0.948448870000000 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.926734410000000, 0.155661630000000, 0.216557760000000 ] mass: 14.006700 reduced_to: 40 - symbol: N # 41 coordinates: [ 0.290980180000000, 0.872664990000000, 0.051551130000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.209019820000000, 0.372664990000000, 0.051551130000000 ] mass: 14.006700 reduced_to: 42 - symbol: N # 43 coordinates: [ 0.073265590000000, 0.655661630000000, 0.283442240000000 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.426734410000000, 0.344338370000000, 0.783442240000000 ] mass: 14.006700 reduced_to: 44 - symbol: N # 45 coordinates: [ 0.103524120000000, 0.095736220000000, 0.932509250000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.573265590000000, 0.655661630000000, 0.216557760000000 ] mass: 14.006700 reduced_to: 46 - symbol: N # 47 coordinates: [ 0.426734410000000, 0.155661630000000, 0.283442240000000 ] mass: 14.006700 reduced_to: 47 - symbol: N # 48 coordinates: [ 0.209019820000000, 0.127335010000000, 0.551551130000000 ] mass: 14.006700 reduced_to: 48 - symbol: N # 49 coordinates: [ 0.073265590000000, 0.844338370000000, 0.783442240000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.603524120000000, 0.404263780000000, 0.067490750000000 ] mass: 14.006700 reduced_to: 50 - symbol: N # 51 coordinates: [ 0.790980180000000, 0.872664990000000, 0.448448870000000 ] mass: 14.006700 reduced_to: 51 - symbol: N # 52 coordinates: [ 0.290980180000000, 0.627335010000000, 0.551551130000000 ] mass: 14.006700 reduced_to: 52 - symbol: N # 53 coordinates: [ 0.396475880000000, 0.904263780000000, 0.432509250000000 ] mass: 14.006700 reduced_to: 53 - symbol: N # 54 coordinates: [ 0.896475880000000, 0.904263780000000, 0.067490750000000 ] mass: 14.006700 reduced_to: 54 - symbol: N # 55 coordinates: [ 0.896475880000000, 0.595736220000000, 0.567490750000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.709019820000000, 0.372664990000000, 0.448448870000000 ] mass: 14.006700 reduced_to: 56supercell: lattice: - [ 14.560704879999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.424331690000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.044525289999999 ] # c points: - symbol: Sr # 1 coordinates: [ 0.457853050000000, 0.083608110000000, 0.691514760000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.957853050000000, 0.083608110000000, 0.691514760000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.042146950000000, 0.916391890000000, 0.308485240000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.542146950000000, 0.916391890000000, 0.308485240000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 5 coordinates: [ 0.292146950000000, 0.916391890000000, 0.191514760000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.792146950000000, 0.916391890000000, 0.191514760000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.207853050000000, 0.416391890000000, 0.308485240000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.707853050000000, 0.416391890000000, 0.308485240000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.457853050000000, 0.416391890000000, 0.191514760000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.957853050000000, 0.416391890000000, 0.191514760000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.207853050000000, 0.083608110000000, 0.808485240000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 12 coordinates: [ 0.707853050000000, 0.083608110000000, 0.808485240000000 ] mass: 87.620000 reduced_to: 11 - symbol: Sr # 13 coordinates: [ 0.042146950000000, 0.583608110000000, 0.808485240000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.542146950000000, 0.583608110000000, 0.808485240000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.292146950000000, 0.583608110000000, 0.691514760000000 ] mass: 87.620000 reduced_to: 15 - symbol: Sr # 16 coordinates: [ 0.792146950000000, 0.583608110000000, 0.691514760000000 ] mass: 87.620000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.145190215000000, 0.683248900000000, 0.122869010000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.645190215000000, 0.683248900000000, 0.122869010000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.047246115000000, 0.280195100000000, 0.885167500000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.547246115000000, 0.280195100000000, 0.885167500000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.297246115000000, 0.219804900000000, 0.114832500000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.797246115000000, 0.219804900000000, 0.114832500000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.354809785000000, 0.316751100000000, 0.877130990000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.854809785000000, 0.316751100000000, 0.877130990000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 25 coordinates: [ 0.202753885000000, 0.780195100000000, 0.885167500000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.702753885000000, 0.780195100000000, 0.885167500000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.395190215000000, 0.816751100000000, 0.877130990000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.895190215000000, 0.816751100000000, 0.877130990000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 29 coordinates: [ 0.104809785000000, 0.316751100000000, 0.622869010000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.604809785000000, 0.316751100000000, 0.622869010000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.452753885000000, 0.780195100000000, 0.614832500000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.952753885000000, 0.780195100000000, 0.614832500000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.452753885000000, 0.719804900000000, 0.114832500000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.952753885000000, 0.719804900000000, 0.114832500000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.047246115000000, 0.219804900000000, 0.385167500000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 36 coordinates: [ 0.547246115000000, 0.219804900000000, 0.385167500000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 37 coordinates: [ 0.202753885000000, 0.719804900000000, 0.385167500000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.702753885000000, 0.719804900000000, 0.385167500000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.145190215000000, 0.816751100000000, 0.622869010000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 40 coordinates: [ 0.645190215000000, 0.816751100000000, 0.622869010000000 ] mass: 6.941000 reduced_to: 39 - symbol: Li # 41 coordinates: [ 0.395190215000000, 0.683248900000000, 0.377130990000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 42 coordinates: [ 0.895190215000000, 0.683248900000000, 0.377130990000000 ] mass: 6.941000 reduced_to: 41 - symbol: Li # 43 coordinates: [ 0.297246115000000, 0.280195100000000, 0.614832500000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 44 coordinates: [ 0.797246115000000, 0.280195100000000, 0.614832500000000 ] mass: 6.941000 reduced_to: 43 - symbol: Li # 45 coordinates: [ 0.104809785000000, 0.183248900000000, 0.122869010000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 46 coordinates: [ 0.604809785000000, 0.183248900000000, 0.122869010000000 ] mass: 6.941000 reduced_to: 45 - symbol: Li # 47 coordinates: [ 0.354809785000000, 0.183248900000000, 0.377130990000000 ] mass: 6.941000 reduced_to: 47 - symbol: Li # 48 coordinates: [ 0.854809785000000, 0.183248900000000, 0.377130990000000 ] mass: 6.941000 reduced_to: 47 - symbol: Cr # 49 coordinates: [ 0.302394295000000, 0.582388700000000, 0.047338590000000 ] mass: 51.996100 reduced_to: 49 - 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