# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/394d44e3-20f5-40e8-83d3-7ad620d0bc39/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 Al2O3 / P2/c (13) / materials id 759943](https://mdr.nims.go.jp/datasets/dd39dbb7-b7a7-4ba5-a6ac-54f9b7a830ef)

## 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/c"  number: 13  Hall_symbol: "-P 2yc"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.620655960000000,     0.000000000000000,     0.001823400000000 ] # a  - [     0.000000000000000,     5.620795550000000,     0.000000000000000 ] # b  - [    -5.268675060000000,     0.000000000000000,    23.449916460000001 ] # c  points:  - symbol: Al # 1    coordinates: [  0.690680030000000,  0.766063800000000,  0.208623020000000 ]    mass: 26.981539  - symbol: Al # 2    coordinates: [  0.963385220000000,  0.729327820000000,  0.958601830000000 ]    mass: 26.981539  - symbol: Al # 3    coordinates: [  0.821210960000000,  0.774778150000000,  0.079045620000000 ]    mass: 26.981539  - symbol: Al # 4    coordinates: [  0.329300360000000,  0.774335940000000,  0.079838000000000 ]    mass: 26.981539  - symbol: Al # 5    coordinates: [  0.309319970000000,  0.766063800000000,  0.291376980000000 ]    mass: 26.981539  - symbol: Al # 6    coordinates: [  0.178789040000000,  0.774778150000000,  0.420954380000000 ]    mass: 26.981539  - symbol: Al # 7    coordinates: [  0.670699640000000,  0.774335940000000,  0.420162000000000 ]    mass: 26.981539  - symbol: Al # 8    coordinates: [  0.623864330000000,  0.741013030000000,  0.624990690000000 ]    mass: 26.981539  - symbol: Al # 9    coordinates: [  0.036614780000000,  0.729327820000000,  0.541398170000000 ]    mass: 26.981539  - symbol: Al # 10    coordinates: [  0.500000000000000,  0.733163290000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 11    coordinates: [  0.376135670000000,  0.741013030000000,  0.875009310000000 ]    mass: 26.981539  - symbol: Al # 12    coordinates: [  0.151127940000000,  0.980993990000000,  0.670883340000000 ]    mass: 26.981539  - symbol: Al # 13    coordinates: [  0.848872060000000,  0.980993990000000,  0.829116660000000 ]    mass: 26.981539  - symbol: Al # 14    coordinates: [  0.151127940000000,  0.019006010000000,  0.170883340000000 ]    mass: 26.981539  - symbol: Al # 15    coordinates: [  0.848872060000000,  0.019006010000000,  0.329116660000000 ]    mass: 26.981539  - symbol: Al # 16    coordinates: [  0.036614780000000,  0.270672180000000,  0.041398170000000 ]    mass: 26.981539  - symbol: Al # 17    coordinates: [  0.376135670000000,  0.258986970000000,  0.375009310000000 ]    mass: 26.981539  - symbol: Al # 18    coordinates: [  0.690680030000000,  0.233936200000000,  0.708623020000000 ]    mass: 26.981539  - symbol: Al # 19    coordinates: [  0.670699640000000,  0.225664060000000,  0.920162000000000 ]    mass: 26.981539  - symbol: Al # 20    coordinates: [  0.329300360000000,  0.225664060000000,  0.579838000000000 ]    mass: 26.981539  - symbol: Al # 21    coordinates: [  0.963385220000000,  0.270672180000000,  0.458601830000000 ]    mass: 26.981539  - symbol: Al # 22    coordinates: [  0.309319970000000,  0.233936200000000,  0.791376980000000 ]    mass: 26.981539  - symbol: Al # 23    coordinates: [  0.500000000000000,  0.266836710000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 24    coordinates: [  0.623864330000000,  0.258986970000000,  0.124990690000000 ]    mass: 26.981539  - symbol: Al # 25    coordinates: [  0.178789040000000,  0.225221850000000,  0.920954380000000 ]    mass: 26.981539  - symbol: Al # 26    coordinates: [  0.821210960000000,  0.225221850000000,  0.579045620000000 ]    mass: 26.981539  - symbol: Al # 27    coordinates: [  0.849076240000000,  0.511664980000000,  0.329796680000000 ]    mass: 26.981539  - symbol: Al # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 30    coordinates: [  0.150923760000000,  0.511664980000000,  0.170203320000000 ]    mass: 26.981539  - symbol: Al # 31    coordinates: [  0.849076240000000,  0.488335020000000,  0.829796680000000 ]    mass: 26.981539  - symbol: Al # 32    coordinates: [  0.150923760000000,  0.488335020000000,  0.670203320000000 ]    mass: 26.981539  - symbol: O  # 33    coordinates: [  0.748566910000000,  0.730201150000000,  0.001968650000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.258241950000000,  0.731458630000000,  0.002240760000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.922069660000000,  0.764441460000000,  0.165192820000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.383328370000000,  0.764378350000000,  0.162487480000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.251433090000000,  0.730201150000000,  0.498031350000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.741758050000000,  0.731458630000000,  0.497759240000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.395340420000000,  0.734715450000000,  0.668036640000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.930326600000000,  0.735086250000000,  0.661877680000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.604659580000000,  0.734715450000000,  0.831963360000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.069673400000000,  0.735086250000000,  0.838122320000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.077930340000000,  0.764441460000000,  0.334807180000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.616671630000000,  0.764378350000000,  0.337512520000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.583751410000000,  0.987137940000000,  0.088088680000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.919066560000000,  0.001419960000000,  0.915172920000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.267327630000000,  0.979236110000000,  0.747955070000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.732672370000000,  0.979236110000000,  0.752044930000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.919066560000000,  0.998580040000000,  0.415172920000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.416248590000000,  0.987137940000000,  0.411911320000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.080933440000000,  0.998580040000000,  0.084827080000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.732672370000000,  0.020763890000000,  0.252044930000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.416248590000000,  0.012862060000000,  0.911911320000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.080933440000000,  0.001419960000000,  0.584827080000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.583751410000000,  0.012862060000000,  0.588088680000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.267327630000000,  0.020763890000000,  0.247955070000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.741758050000000,  0.268541370000000,  0.997759240000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.069673400000000,  0.264913750000000,  0.338122320000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.383328370000000,  0.235621650000000,  0.662487480000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.616671630000000,  0.235621650000000,  0.837512520000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.258241950000000,  0.268541370000000,  0.502240760000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.604659580000000,  0.265284550000000,  0.331963360000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.922069660000000,  0.235558540000000,  0.665192820000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.930326600000000,  0.264913750000000,  0.161877680000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.251433090000000,  0.269798850000000,  0.998031350000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.077930340000000,  0.235558540000000,  0.834807180000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.748566910000000,  0.269798850000000,  0.501968650000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.395340420000000,  0.265284550000000,  0.168036640000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.267053210000000,  0.511315920000000,  0.247809590000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.577713510000000,  0.472085140000000,  0.581957120000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.083492330000000,  0.465137560000000,  0.587504650000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.422286490000000,  0.472085140000000,  0.918042880000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.732946790000000,  0.511315920000000,  0.252190410000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.083492330000000,  0.534862440000000,  0.087504650000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.422286490000000,  0.527914860000000,  0.418042880000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.916507670000000,  0.534862440000000,  0.412495350000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.732946790000000,  0.488684080000000,  0.752190410000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.267053210000000,  0.488684080000000,  0.747809590000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.916507670000000,  0.465137560000000,  0.912495350000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.577713510000000,  0.527914860000000,  0.081957120000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.177902210096357,     0.000000000000000,     0.039970672776271 ] # a*  - [     0.000000000000000,     0.177910758558012,     0.000000000000000 ] # b*  - [    -0.000013833178913,     0.000000000000000,     0.042640967151457 ] # c*unit_cell:  lattice:  - [     5.620655960000000,     0.000000000000000,     0.001823400000000 ] # a  - [     0.000000000000000,     5.620795550000000,     0.000000000000000 ] # b  - [    -5.268675060000000,     0.000000000000000,    23.449916460000001 ] # c  points:  - symbol: Al # 1    coordinates: [  0.690680030000000,  0.766063800000000,  0.208623020000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.963385220000000,  0.729327820000000,  0.958601830000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.821210960000000,  0.774778150000000,  0.079045620000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.329300360000000,  0.774335940000000,  0.079838000000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.309319970000000,  0.766063800000000,  0.291376980000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.178789040000000,  0.774778150000000,  0.420954380000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.670699640000000,  0.774335940000000,  0.420162000000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.623864330000000,  0.741013030000000,  0.624990690000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.036614780000000,  0.729327820000000,  0.541398170000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.500000000000000,  0.733163290000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.376135670000000,  0.741013030000000,  0.875009310000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.151127940000000,  0.980993990000000,  0.670883340000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Al # 13    coordinates: [  0.848872060000000,  0.980993990000000,  0.829116660000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 14    coordinates: [  0.151127940000000,  0.019006010000000,  0.170883340000000 ]    mass: 26.981539    reduced_to: 14  - symbol: Al # 15    coordinates: [  0.848872060000000,  0.019006010000000,  0.329116660000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 16    coordinates: [  0.036614780000000,  0.270672180000000,  0.041398170000000 ]    mass: 26.981539    reduced_to: 16  - symbol: Al # 17    coordinates: [  0.376135670000000,  0.258986970000000,  0.375009310000000 ]    mass: 26.981539    reduced_to: 17  - symbol: Al # 18    coordinates: [  0.690680030000000,  0.233936200000000,  0.708623020000000 ]    mass: 26.981539    reduced_to: 18  - symbol: Al # 19    coordinates: [  0.670699640000000,  0.225664060000000,  0.920162000000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 20    coordinates: [  0.329300360000000,  0.225664060000000,  0.579838000000000 ]    mass: 26.981539    reduced_to: 20  - symbol: Al # 21    coordinates: [  0.963385220000000,  0.270672180000000,  0.458601830000000 ]    mass: 26.981539    reduced_to: 21  - symbol: Al # 22    coordinates: [  0.309319970000000,  0.233936200000000,  0.791376980000000 ]    mass: 26.981539    reduced_to: 22  - symbol: Al # 23    coordinates: [  0.500000000000000,  0.266836710000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 23  - symbol: Al # 24    coordinates: [  0.623864330000000,  0.258986970000000,  0.124990690000000 ]    mass: 26.981539    reduced_to: 24  - symbol: Al # 25    coordinates: [  0.178789040000000,  0.225221850000000,  0.920954380000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 26    coordinates: [  0.821210960000000,  0.225221850000000,  0.579045620000000 ]    mass: 26.981539    reduced_to: 26  - symbol: Al # 27    coordinates: [  0.849076240000000,  0.511664980000000,  0.329796680000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 28  - symbol: Al # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 30    coordinates: [  0.150923760000000,  0.511664980000000,  0.170203320000000 ]    mass: 26.981539    reduced_to: 30  - symbol: Al # 31    coordinates: [  0.849076240000000,  0.488335020000000,  0.829796680000000 ]    mass: 26.981539    reduced_to: 31  - symbol: Al # 32    coordinates: [  0.150923760000000,  0.488335020000000,  0.670203320000000 ]    mass: 26.981539    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.748566910000000,  0.730201150000000,  0.001968650000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.258241950000000,  0.731458630000000,  0.002240760000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.922069660000000,  0.764441460000000,  0.165192820000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.383328370000000,  0.764378350000000,  0.162487480000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.251433090000000,  0.730201150000000,  0.498031350000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.741758050000000,  0.731458630000000,  0.497759240000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.395340420000000,  0.734715450000000,  0.668036640000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.930326600000000,  0.735086250000000,  0.661877680000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.604659580000000,  0.734715450000000,  0.831963360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.069673400000000,  0.735086250000000,  0.838122320000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.077930340000000,  0.764441460000000,  0.334807180000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.616671630000000,  0.764378350000000,  0.337512520000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.583751410000000,  0.987137940000000,  0.088088680000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.919066560000000,  0.001419960000000,  0.915172920000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.267327630000000,  0.979236110000000,  0.747955070000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.732672370000000,  0.979236110000000,  0.752044930000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.919066560000000,  0.998580040000000,  0.415172920000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.416248590000000,  0.987137940000000,  0.411911320000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.080933440000000,  0.998580040000000,  0.084827080000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.732672370000000,  0.020763890000000,  0.252044930000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.416248590000000,  0.012862060000000,  0.911911320000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.080933440000000,  0.001419960000000,  0.584827080000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.583751410000000,  0.012862060000000,  0.588088680000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.267327630000000,  0.020763890000000,  0.247955070000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.741758050000000,  0.268541370000000,  0.997759240000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.069673400000000,  0.264913750000000,  0.338122320000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.383328370000000,  0.235621650000000,  0.662487480000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.616671630000000,  0.235621650000000,  0.837512520000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.258241950000000,  0.268541370000000,  0.502240760000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.604659580000000,  0.265284550000000,  0.331963360000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.922069660000000,  0.235558540000000,  0.665192820000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.930326600000000,  0.264913750000000,  0.161877680000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.251433090000000,  0.269798850000000,  0.998031350000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.077930340000000,  0.235558540000000,  0.834807180000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.748566910000000,  0.269798850000000,  0.501968650000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.395340420000000,  0.265284550000000,  0.168036640000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.267053210000000,  0.511315920000000,  0.247809590000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.577713510000000,  0.472085140000000,  0.581957120000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.083492330000000,  0.465137560000000,  0.587504650000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.422286490000000,  0.472085140000000,  0.918042880000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.732946790000000,  0.511315920000000,  0.252190410000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.083492330000000,  0.534862440000000,  0.087504650000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.422286490000000,  0.527914860000000,  0.418042880000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.916507670000000,  0.534862440000000,  0.412495350000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.732946790000000,  0.488684080000000,  0.752190410000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.267053210000000,  0.488684080000000,  0.747809590000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.916507670000000,  0.465137560000000,  0.912495350000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.577713510000000,  0.527914860000000,  0.081957120000000 ]    mass: 15.999400    reduced_to: 80supercell:  lattice:  - [     5.620655960000000,     0.000000000000000,     0.001823400000000 ] # a  - [     0.000000000000000,     5.620795550000000,     0.000000000000000 ] # b  - [    -5.268675060000000,     0.000000000000000,    23.449916460000001 ] # c  points:  - symbol: Al # 1    coordinates: [  0.690680030000000,  0.766063800000000,  0.208623020000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.963385220000000,  0.729327820000000,  0.958601830000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.821210960000000,  0.774778150000000,  0.079045620000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.329300360000000,  0.774335940000000,  0.079838000000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.309319970000000,  0.766063800000000,  0.291376980000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.178789040000000,  0.774778150000000,  0.420954380000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.670699640000000,  0.774335940000000,  0.420162000000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.623864330000000,  0.741013030000000,  0.624990690000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.036614780000000,  0.729327820000000,  0.541398170000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.500000000000000,  0.733163290000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.376135670000000,  0.741013030000000,  0.875009310000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.151127940000000,  0.980993990000000,  0.670883340000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Al # 13    coordinates: [  0.848872060000000,  0.980993990000000,  0.829116660000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 14    coordinates: [  0.151127940000000,  0.019006010000000,  0.170883340000000 ]    mass: 26.981539    reduced_to: 14  - symbol: Al # 15    coordinates: [  0.848872060000000,  0.019006010000000,  0.329116660000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 16    coordinates: [  0.036614780000000,  0.270672180000000,  0.041398170000000 ]    mass: 26.981539    reduced_to: 16  - symbol: Al # 17    coordinates: [  0.376135670000000,  0.258986970000000,  0.375009310000000 ]    mass: 26.981539    reduced_to: 17  - symbol: Al # 18    coordinates: [  0.690680030000000,  0.233936200000000,  0.708623020000000 ]    mass: 26.981539    reduced_to: 18  - symbol: Al # 19    coordinates: [  0.670699640000000,  0.225664060000000,  0.920162000000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 20    coordinates: [  0.329300360000000,  0.225664060000000,  0.579838000000000 ]    mass: 26.981539    reduced_to: 20  - symbol: Al # 21    coordinates: [  0.963385220000000,  0.270672180000000,  0.458601830000000 ]    mass: 26.981539    reduced_to: 21  - symbol: Al # 22    coordinates: [  0.309319970000000,  0.233936200000000,  0.791376980000000 ]    mass: 26.981539    reduced_to: 22  - symbol: Al # 23    coordinates: [  0.500000000000000,  0.266836710000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 23  - symbol: Al # 24    coordinates: [  0.623864330000000,  0.258986970000000,  0.124990690000000 ]    mass: 26.981539    reduced_to: 24  - symbol: Al # 25    coordinates: [  0.178789040000000,  0.225221850000000,  0.920954380000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 26    coordinates: [  0.821210960000000,  0.225221850000000,  0.579045620000000 ]    mass: 26.981539    reduced_to: 26  - symbol: Al # 27    coordinates: [  0.849076240000000,  0.511664980000000,  0.329796680000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 28  - symbol: Al # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 30    coordinates: [  0.150923760000000,  0.511664980000000,  0.170203320000000 ]    mass: 26.981539    reduced_to: 30  - symbol: Al # 31    coordinates: [  0.849076240000000,  0.488335020000000,  0.829796680000000 ]    mass: 26.981539    reduced_to: 31  - symbol: Al # 32    coordinates: [  0.150923760000000,  0.488335020000000,  0.670203320000000 ]    mass: 26.981539    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.748566910000000,  0.730201150000000,  0.001968650000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.258241950000000,  0.731458630000000,  0.002240760000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.922069660000000,  0.764441460000000,  0.165192820000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.383328370000000,  0.764378350000000,  0.162487480000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.251433090000000,  0.730201150000000,  0.498031350000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.741758050000000,  0.731458630000000,  0.497759240000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.395340420000000,  0.734715450000000,  0.668036640000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.930326600000000,  0.735086250000000,  0.661877680000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.604659580000000,  0.734715450000000,  0.831963360000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.069673400000000,  0.735086250000000,  0.838122320000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.077930340000000,  0.764441460000000,  0.334807180000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.616671630000000,  0.764378350000000,  0.337512520000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.583751410000000,  0.987137940000000,  0.088088680000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.919066560000000,  0.001419960000000,  0.915172920000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.267327630000000,  0.979236110000000,  0.747955070000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.732672370000000,  0.979236110000000,  0.752044930000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.919066560000000,  0.998580040000000,  0.415172920000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.416248590000000,  0.987137940000000,  0.411911320000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.080933440000000,  0.998580040000000,  0.084827080000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.732672370000000,  0.020763890000000,  0.252044930000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.416248590000000,  0.012862060000000,  0.911911320000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.080933440000000,  0.001419960000000,  0.584827080000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.583751410000000,  0.012862060000000,  0.588088680000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.267327630000000,  0.020763890000000,  0.247955070000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.741758050000000,  0.268541370000000,  0.997759240000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.069673400000000,  0.264913750000000,  0.338122320000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.383328370000000,  0.235621650000000,  0.662487480000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.616671630000000,  0.235621650000000,  0.837512520000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.258241950000000,  0.268541370000000,  0.502240760000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.604659580000000,  0.265284550000000,  0.331963360000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.922069660000000,  0.235558540000000,  0.665192820000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.930326600000000,  0.264913750000000,  0.161877680000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.251433090000000,  0.269798850000000,  0.998031350000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.077930340000000,  0.235558540000000,  0.834807180000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.748566910000000,  0.269798850000000,  0.501968650000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.395340420000000,  0.265284550000000,  0.168036640000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.267053210000000,  0.511315920000000,  0.247809590000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.577713510000000,  0.472085140000000,  0.581957120000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.083492330000000,  0.465137560000000,  0.587504650000000 ]    mass: 15.999400    reduced_to: 71  - symbol: O  # 72    coordinates: [  0.422286490000000,  0.472085140000000,  0.918042880000000 ]    mass: 15.999400    reduced_to: 72  - symbol: O  # 73    coordinates: [  0.732946790000000,  0.511315920000000,  0.252190410000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.083492330000000,  0.534862440000000,  0.087504650000000 ]    mass: 15.999400    reduced_to: 74  - symbol: O  # 75    coordinates: [  0.422286490000000,  0.527914860000000,  0.418042880000000 ]    mass: 15.999400    reduced_to: 75  - symbol: O  # 76    coordinates: [  0.916507670000000,  0.534862440000000,  0.412495350000000 ]    mass: 15.999400    reduced_to: 76  - symbol: O  # 77    coordinates: [  0.732946790000000,  0.488684080000000,  0.752190410000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.267053210000000,  0.488684080000000,  0.747809590000000 ]    mass: 15.999400    reduced_to: 78  - symbol: O  # 79    coordinates: [  0.916507670000000,  0.465137560000000,  0.912495350000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.577713510000000,  0.527914860000000,  0.081957120000000 ]    mass: 15.999400    reduced_to: 80displacements:- atom:    1  displacement:    [   0.0099999994737891,  0.0000000000000000,  0.0000032441051668 ]  forces:  - [  -0.1893953500000000,  0.0004664600000000,  0.0039625900000000 ]  - [   0.0000098600000000,  0.0001174100000000, -0.0003336600000000 ]  - [  -0.0006510600000000,  0.0006430300000000, -0.0188449600000000 ]  - [  -0.0004278600000000, -0.0007793300000000,  0.0181527600000000 ]  - [   0.0175497900000000,  0.0005165300000000, -0.0063249400000000 ]  - [   0.0003781800000000,  0.0002042200000000,  0.0007498400000000 ]  - [   0.0001024700000000, -0.0002738300000000, -0.0014533900000000 ]  - [   0.0002465900000000,  0.0000158800000000,  0.0003961300000000 ]  - [  -0.0000572400000000,  0.0001011800000000, -0.0000566000000000 ]  - 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