# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ffa4908b-66ad-4e2d-a410-9392f3ac724a/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 Cs3AlP2 / P2_1/c (14) / materials id 619651](https://mdr.nims.go.jp/datasets/86dcedca-b31e-46c7-8223-eada6815e48c) ## 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: - [ 11.129885650000000, 0.000000000000000, 0.041179610000000 ] # a - [ 0.000000000000000, 8.559217550000000, 0.000000000000000 ] # b - [ -3.301009370000000, 0.000000000000000, 18.584189429999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.876048260000000, 0.067909060000000, 0.610499380000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.137268700000000, 0.743294960000000, 0.211845420000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.234254820000000, 0.086259870000000, 0.578614410000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.876048260000000, 0.432090940000000, 0.110499380000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.206835740000000, 0.115844610000000, 0.838633120000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.234254820000000, 0.413740130000000, 0.078614410000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.649039000000000, 0.476627310000000, 0.466909480000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.584597340000000, 0.563539230000000, 0.242436990000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.123951740000000, 0.932090940000000, 0.389500620000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.350961000000000, 0.523372690000000, 0.533090520000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.206835740000000, 0.384155390000000, 0.338633120000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.793164260000000, 0.884155390000000, 0.161366880000000 ] mass: 132.905452 - symbol: Cs # 13 coordinates: [ 0.862731300000000, 0.243294960000000, 0.288154580000000 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.137268700000000, 0.756705040000000, 0.711845420000000 ] mass: 132.905452 - symbol: Cs # 15 coordinates: [ 0.765745180000000, 0.586259870000000, 0.921385590000000 ] mass: 132.905452 - symbol: Cs # 16 coordinates: [ 0.584597340000000, 0.936460770000000, 0.742436990000000 ] mass: 132.905452 - symbol: Cs # 17 coordinates: [ 0.793164260000000, 0.615844610000000, 0.661366880000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.350961000000000, 0.976627310000000, 0.033090520000000 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.415402660000000, 0.063539230000000, 0.257563010000000 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.765745180000000, 0.913740130000000, 0.421385590000000 ] mass: 132.905452 - symbol: Cs # 21 coordinates: [ 0.415402660000000, 0.436460770000000, 0.757563010000000 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.649039000000000, 0.023372690000000, 0.966909480000000 ] mass: 132.905452 - symbol: Cs # 23 coordinates: [ 0.862731300000000, 0.256705040000000, 0.788154580000000 ] mass: 132.905452 - symbol: Cs # 24 coordinates: [ 0.123951740000000, 0.567909060000000, 0.889500620000000 ] mass: 132.905452 - symbol: Al # 25 coordinates: [ 0.036645370000000, 0.053815470000000, 0.072702890000000 ] mass: 26.981539 - symbol: Al # 26 coordinates: [ 0.543494850000000, 0.112501500000000, 0.554858950000000 ] mass: 26.981539 - symbol: Al # 27 coordinates: [ 0.036645370000000, 0.446184530000000, 0.572702890000000 ] mass: 26.981539 - symbol: Al # 28 coordinates: [ 0.456505150000000, 0.887498500000000, 0.445141050000000 ] mass: 26.981539 - symbol: Al # 29 coordinates: [ 0.543494850000000, 0.387498500000000, 0.054858950000000 ] mass: 26.981539 - symbol: Al # 30 coordinates: [ 0.456505150000000, 0.612501500000000, 0.945141050000000 ] mass: 26.981539 - symbol: Al # 31 coordinates: [ 0.963354630000000, 0.553815470000000, 0.427297110000000 ] mass: 26.981539 - symbol: Al # 32 coordinates: [ 0.963354630000000, 0.946184530000000, 0.927297110000000 ] mass: 26.981539 - symbol: P # 33 coordinates: [ 0.437431670000000, 0.339671620000000, 0.938720440000000 ] mass: 30.973762 - symbol: P # 34 coordinates: [ 0.008464120000000, 0.793402030000000, 0.032037550000000 ] mass: 30.973762 - symbol: P # 35 coordinates: [ 0.604509940000000, 0.210233410000000, 0.141686960000000 ] mass: 30.973762 - symbol: P # 36 coordinates: [ 0.903731130000000, 0.641327770000000, 0.313055470000000 ] mass: 30.973762 - symbol: P # 37 coordinates: [ 0.437431670000000, 0.160328380000000, 0.438720440000000 ] mass: 30.973762 - symbol: P # 38 coordinates: [ 0.991535880000000, 0.206597970000000, 0.967962450000000 ] mass: 30.973762 - symbol: P # 39 coordinates: [ 0.604509940000000, 0.289766590000000, 0.641686960000000 ] mass: 30.973762 - symbol: P # 40 coordinates: [ 0.096268870000000, 0.141327770000000, 0.186944530000000 ] mass: 30.973762 - symbol: P # 41 coordinates: [ 0.991535880000000, 0.293402030000000, 0.467962450000000 ] mass: 30.973762 - symbol: P # 42 coordinates: [ 0.903731130000000, 0.858672230000000, 0.813055470000000 ] mass: 30.973762 - symbol: P # 43 coordinates: [ 0.562568330000000, 0.660328380000000, 0.061279560000000 ] mass: 30.973762 - symbol: P # 44 coordinates: [ 0.562568330000000, 0.839671620000000, 0.561279560000000 ] mass: 30.973762 - symbol: P # 45 coordinates: [ 0.008464120000000, 0.706597970000000, 0.532037550000000 ] mass: 30.973762 - symbol: P # 46 coordinates: [ 0.395490060000000, 0.710233410000000, 0.358313040000000 ] mass: 30.973762 - symbol: P # 47 coordinates: [ 0.395490060000000, 0.789766590000000, 0.858313040000000 ] mass: 30.973762 - symbol: P # 48 coordinates: [ 0.096268870000000, 0.358672230000000, 0.686944530000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.089789173710191, 0.000000000000000, 0.015948766819145 ] # a* - [ 0.000000000000000, 0.116833109353553, 0.000000000000000 ] # b* - [ -0.000198958537822, 0.000000000000000, 0.053773840380102 ] # c*unit_cell: lattice: - [ 11.129885650000000, 0.000000000000000, 0.041179610000000 ] # a - [ 0.000000000000000, 8.559217550000000, 0.000000000000000 ] # b - [ -3.301009370000000, 0.000000000000000, 18.584189429999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.876048260000000, 0.067909060000000, 0.610499380000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.137268700000000, 0.743294960000000, 0.211845420000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.234254820000000, 0.086259870000000, 0.578614410000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.876048260000000, 0.432090940000000, 0.110499380000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.206835740000000, 0.115844610000000, 0.838633120000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.234254820000000, 0.413740130000000, 0.078614410000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.649039000000000, 0.476627310000000, 0.466909480000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.584597340000000, 0.563539230000000, 0.242436990000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.123951740000000, 0.932090940000000, 0.389500620000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.350961000000000, 0.523372690000000, 0.533090520000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.206835740000000, 0.384155390000000, 0.338633120000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.793164260000000, 0.884155390000000, 0.161366880000000 ] mass: 132.905452 reduced_to: 12 - symbol: Cs # 13 coordinates: [ 0.862731300000000, 0.243294960000000, 0.288154580000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.137268700000000, 0.756705040000000, 0.711845420000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.765745180000000, 0.586259870000000, 0.921385590000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.584597340000000, 0.936460770000000, 0.742436990000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.793164260000000, 0.615844610000000, 0.661366880000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.350961000000000, 0.976627310000000, 0.033090520000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.415402660000000, 0.063539230000000, 0.257563010000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.765745180000000, 0.913740130000000, 0.421385590000000 ] mass: 132.905452 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.415402660000000, 0.436460770000000, 0.757563010000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.649039000000000, 0.023372690000000, 0.966909480000000 ] mass: 132.905452 reduced_to: 22 - symbol: Cs # 23 coordinates: [ 0.862731300000000, 0.256705040000000, 0.788154580000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.123951740000000, 0.567909060000000, 0.889500620000000 ] mass: 132.905452 reduced_to: 24 - symbol: Al # 25 coordinates: [ 0.036645370000000, 0.053815470000000, 0.072702890000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.543494850000000, 0.112501500000000, 0.554858950000000 ] mass: 26.981539 reduced_to: 26 - symbol: Al # 27 coordinates: [ 0.036645370000000, 0.446184530000000, 0.572702890000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 28 coordinates: [ 0.456505150000000, 0.887498500000000, 0.445141050000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 29 coordinates: [ 0.543494850000000, 0.387498500000000, 0.054858950000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.456505150000000, 0.612501500000000, 0.945141050000000 ] mass: 26.981539 reduced_to: 30 - symbol: Al # 31 coordinates: [ 0.963354630000000, 0.553815470000000, 0.427297110000000 ] mass: 26.981539 reduced_to: 31 - symbol: Al # 32 coordinates: [ 0.963354630000000, 0.946184530000000, 0.927297110000000 ] mass: 26.981539 reduced_to: 32 - symbol: P # 33 coordinates: [ 0.437431670000000, 0.339671620000000, 0.938720440000000 ] mass: 30.973762 reduced_to: 33 - symbol: P # 34 coordinates: [ 0.008464120000000, 0.793402030000000, 0.032037550000000 ] mass: 30.973762 reduced_to: 34 - symbol: P # 35 coordinates: [ 0.604509940000000, 0.210233410000000, 0.141686960000000 ] mass: 30.973762 reduced_to: 35 - symbol: P # 36 coordinates: [ 0.903731130000000, 0.641327770000000, 0.313055470000000 ] mass: 30.973762 reduced_to: 36 - symbol: P # 37 coordinates: [ 0.437431670000000, 0.160328380000000, 0.438720440000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.991535880000000, 0.206597970000000, 0.967962450000000 ] mass: 30.973762 reduced_to: 38 - symbol: P # 39 coordinates: [ 0.604509940000000, 0.289766590000000, 0.641686960000000 ] mass: 30.973762 reduced_to: 39 - symbol: P # 40 coordinates: [ 0.096268870000000, 0.141327770000000, 0.186944530000000 ] mass: 30.973762 reduced_to: 40 - symbol: P # 41 coordinates: [ 0.991535880000000, 0.293402030000000, 0.467962450000000 ] mass: 30.973762 reduced_to: 41 - symbol: P # 42 coordinates: [ 0.903731130000000, 0.858672230000000, 0.813055470000000 ] mass: 30.973762 reduced_to: 42 - symbol: P # 43 coordinates: [ 0.562568330000000, 0.660328380000000, 0.061279560000000 ] mass: 30.973762 reduced_to: 43 - symbol: P # 44 coordinates: [ 0.562568330000000, 0.839671620000000, 0.561279560000000 ] mass: 30.973762 reduced_to: 44 - symbol: P # 45 coordinates: [ 0.008464120000000, 0.706597970000000, 0.532037550000000 ] mass: 30.973762 reduced_to: 45 - symbol: P # 46 coordinates: [ 0.395490060000000, 0.710233410000000, 0.358313040000000 ] mass: 30.973762 reduced_to: 46 - symbol: P # 47 coordinates: [ 0.395490060000000, 0.789766590000000, 0.858313040000000 ] mass: 30.973762 reduced_to: 47 - symbol: P # 48 coordinates: [ 0.096268870000000, 0.358672230000000, 0.686944530000000 ] mass: 30.973762 reduced_to: 48supercell: lattice: - [ 11.129885650000000, 0.000000000000000, 0.041179610000000 ] # a - [ 0.000000000000000, 17.118435099999999, 0.000000000000000 ] # b - [ -3.301009370000000, 0.000000000000000, 18.584189429999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.876048260000000, 0.033954530000000, 0.610499380000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.876048260000000, 0.533954530000000, 0.610499380000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.137268700000000, 0.371647480000000, 0.211845420000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.137268700000000, 0.871647480000000, 0.211845420000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.234254820000000, 0.043129935000000, 0.578614410000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.234254820000000, 0.543129935000000, 0.578614410000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.876048260000000, 0.216045470000000, 0.110499380000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.876048260000000, 0.716045470000000, 0.110499380000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.206835740000000, 0.057922305000000, 0.838633120000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.206835740000000, 0.557922305000000, 0.838633120000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.234254820000000, 0.206870065000000, 0.078614410000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.234254820000000, 0.706870065000000, 0.078614410000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.649039000000000, 0.238313655000000, 0.466909480000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.649039000000000, 0.738313655000000, 0.466909480000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.584597340000000, 0.281769615000000, 0.242436990000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.584597340000000, 0.781769615000000, 0.242436990000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 17 coordinates: [ 0.123951740000000, 0.466045470000000, 0.389500620000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.123951740000000, 0.966045470000000, 0.389500620000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.350961000000000, 0.261686345000000, 0.533090520000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.350961000000000, 0.761686345000000, 0.533090520000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 21 coordinates: [ 0.206835740000000, 0.192077695000000, 0.338633120000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.206835740000000, 0.692077695000000, 0.338633120000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 23 coordinates: [ 0.793164260000000, 0.442077695000000, 0.161366880000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 24 coordinates: [ 0.793164260000000, 0.942077695000000, 0.161366880000000 ] mass: 132.905452 reduced_to: 23 - symbol: Cs # 25 coordinates: [ 0.862731300000000, 0.121647480000000, 0.288154580000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.862731300000000, 0.621647480000000, 0.288154580000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.137268700000000, 0.378352520000000, 0.711845420000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 28 coordinates: [ 0.137268700000000, 0.878352520000000, 0.711845420000000 ] mass: 132.905452 reduced_to: 27 - symbol: Cs # 29 coordinates: [ 0.765745180000000, 0.293129935000000, 0.921385590000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 30 coordinates: [ 0.765745180000000, 0.793129935000000, 0.921385590000000 ] mass: 132.905452 reduced_to: 29 - symbol: Cs # 31 coordinates: [ 0.584597340000000, 0.468230385000000, 0.742436990000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 32 coordinates: [ 0.584597340000000, 0.968230385000000, 0.742436990000000 ] mass: 132.905452 reduced_to: 31 - symbol: Cs # 33 coordinates: [ 0.793164260000000, 0.307922305000000, 0.661366880000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.793164260000000, 0.807922305000000, 0.661366880000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 35 coordinates: [ 0.350961000000000, 0.488313655000000, 0.033090520000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 36 coordinates: [ 0.350961000000000, 0.988313655000000, 0.033090520000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 37 coordinates: [ 0.415402660000000, 0.031769615000000, 0.257563010000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.415402660000000, 0.531769615000000, 0.257563010000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 39 coordinates: [ 0.765745180000000, 0.456870065000000, 0.421385590000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 40 coordinates: [ 0.765745180000000, 0.956870065000000, 0.421385590000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 41 coordinates: [ 0.415402660000000, 0.218230385000000, 0.757563010000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.415402660000000, 0.718230385000000, 0.757563010000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 43 coordinates: [ 0.649039000000000, 0.011686345000000, 0.966909480000000 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 44 coordinates: [ 0.649039000000000, 0.511686345000000, 0.966909480000000 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 45 coordinates: [ 0.862731300000000, 0.128352520000000, 0.788154580000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 46 coordinates: [ 0.862731300000000, 0.628352520000000, 0.788154580000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 47 coordinates: [ 0.123951740000000, 0.283954530000000, 0.889500620000000 ] mass: 132.905452 reduced_to: 47 - symbol: Cs # 48 coordinates: [ 0.123951740000000, 0.783954530000000, 0.889500620000000 ] mass: 132.905452 reduced_to: 47 - symbol: Al # 49 coordinates: [ 0.036645370000000, 0.026907735000000, 0.072702890000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 50 coordinates: [ 0.036645370000000, 0.526907735000000, 0.072702890000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 51 coordinates: [ 0.543494850000000, 0.056250750000000, 0.554858950000000 ] mass: 26.981539 reduced_to: 51 - symbol: Al # 52 coordinates: [ 0.543494850000000, 0.556250750000000, 0.554858950000000 ] mass: 26.981539 reduced_to: 51 - symbol: Al # 53 coordinates: [ 0.036645370000000, 0.223092265000000, 0.572702890000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 54 coordinates: [ 0.036645370000000, 0.723092265000000, 0.572702890000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 55 coordinates: [ 0.456505150000000, 0.443749250000000, 0.445141050000000 ] mass: 26.981539 reduced_to: 55 - 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