# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f083a077-0ceb-4046-9a0c-2c5dbc8bdc05/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 Na2BeO2 / P2_1/c (14) / materials id 28588](https://mdr.nims.go.jp/datasets/09adc8e5-dd87-4ead-809e-b4124620ceb0)

## 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:  - [     7.864499840000000,     0.000000000000000,    -0.033445690000000 ] # a  - [     0.000000000000000,     5.296663230000000,     0.000000000000000 ] # b  - [    -6.048662830000000,     0.000000000000000,    11.344116229999999 ] # c  points:  - symbol: Be # 1    coordinates: [  0.261121290000000,  0.618497710000000,  0.877463920000000 ]    mass: 9.012182  - symbol: Be # 2    coordinates: [  0.738878710000000,  0.118497710000000,  0.622536080000000 ]    mass: 9.012182  - symbol: Be # 3    coordinates: [  0.261121290000000,  0.881502290000000,  0.377463920000000 ]    mass: 9.012182  - symbol: Be # 4    coordinates: [  0.738878710000000,  0.381502290000000,  0.122536080000000 ]    mass: 9.012182  - symbol: Be # 5    coordinates: [  0.090343290000000,  0.542558950000000,  0.961341570000000 ]    mass: 9.012182  - symbol: Be # 6    coordinates: [  0.909656710000000,  0.042558950000000,  0.538658430000000 ]    mass: 9.012182  - symbol: Be # 7    coordinates: [  0.909656710000000,  0.457441050000000,  0.038658430000000 ]    mass: 9.012182  - symbol: Be # 8    coordinates: [  0.090343290000000,  0.957441050000000,  0.461341570000000 ]    mass: 9.012182  - symbol: O  # 9    coordinates: [  0.753187260000000,  0.225537300000000,  0.022061820000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.246812740000000,  0.725537300000000,  0.477938180000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.753187260000000,  0.274462700000000,  0.522061820000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.246812740000000,  0.774462700000000,  0.977938180000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.872555420000000,  0.884311770000000,  0.640954360000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.127444580000000,  0.384311770000000,  0.859045640000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.872555420000000,  0.615688230000000,  0.140954360000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.127444580000000,  0.115688230000000,  0.359045640000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.362174050000000,  0.693462050000000,  0.806162860000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.637825950000000,  0.193462050000000,  0.693837140000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.637825950000000,  0.306537950000000,  0.193837140000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.362174050000000,  0.806537950000000,  0.306162860000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.869009360000000,  0.866902650000000,  0.423053230000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.130990640000000,  0.366902650000000,  0.076946770000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.130990640000000,  0.133097350000000,  0.576946770000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.869009360000000,  0.633097350000000,  0.923053230000000 ]    mass: 15.999400  - symbol: Na # 25    coordinates: [  0.074223340000000,  0.553346180000000,  0.625431530000000 ]    mass: 22.989769  - symbol: Na # 26    coordinates: [  0.925776660000000,  0.053346180000000,  0.874568470000000 ]    mass: 22.989769  - symbol: Na # 27    coordinates: [  0.645529370000000,  0.831934400000000,  0.965956170000000 ]    mass: 22.989769  - symbol: Na # 28    coordinates: [  0.354470630000000,  0.331934400000000,  0.534043830000000 ]    mass: 22.989769  - symbol: Na # 29    coordinates: [  0.645529370000000,  0.668065600000000,  0.465956170000000 ]    mass: 22.989769  - symbol: Na # 30    coordinates: [  0.354470630000000,  0.168065600000000,  0.034043830000000 ]    mass: 22.989769  - symbol: Na # 31    coordinates: [  0.420159120000000,  0.617515090000000,  0.167537360000000 ]    mass: 22.989769  - symbol: Na # 32    coordinates: [  0.579840880000000,  0.117515090000000,  0.332462640000000 ]    mass: 22.989769  - symbol: Na # 33    coordinates: [  0.420159120000000,  0.882484910000000,  0.667537360000000 ]    mass: 22.989769  - symbol: Na # 34    coordinates: [  0.579840880000000,  0.382484910000000,  0.832462640000000 ]    mass: 22.989769  - symbol: Na # 35    coordinates: [  0.925776660000000,  0.446653820000000,  0.374568470000000 ]    mass: 22.989769  - symbol: Na # 36    coordinates: [  0.074223340000000,  0.946653820000000,  0.125431530000000 ]    mass: 22.989769  - symbol: Na # 37    coordinates: [  0.174147220000000,  0.057486810000000,  0.764402790000000 ]    mass: 22.989769  - symbol: Na # 38    coordinates: [  0.825852780000000,  0.557486810000000,  0.735597210000000 ]    mass: 22.989769  - symbol: Na # 39    coordinates: [  0.825852780000000,  0.942513190000000,  0.235597210000000 ]    mass: 22.989769  - symbol: Na # 40    coordinates: [  0.174147220000000,  0.442513190000000,  0.264402790000000 ]    mass: 22.989769  reciprocal_lattice: # without 2pi  - [     0.127442650965891,     0.000000000000000,     0.067952197440950 ] # a*  - [     0.000000000000000,     0.188798108653776,     0.000000000000000 ] # b*  - [     0.000375737281826,     0.000000000000000,     0.088351766484892 ] # c*unit_cell:  lattice:  - [     7.864499840000000,     0.000000000000000,    -0.033445690000000 ] # a  - [     0.000000000000000,     5.296663230000000,     0.000000000000000 ] # b  - [    -6.048662830000000,     0.000000000000000,    11.344116229999999 ] # c  points:  - symbol: Be # 1    coordinates: [  0.261121290000000,  0.618497710000000,  0.877463920000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.738878710000000,  0.118497710000000,  0.622536080000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.261121290000000,  0.881502290000000,  0.377463920000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.738878710000000,  0.381502290000000,  0.122536080000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.090343290000000,  0.542558950000000,  0.961341570000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.909656710000000,  0.042558950000000,  0.538658430000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 7    coordinates: [  0.909656710000000,  0.457441050000000,  0.038658430000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 8    coordinates: [  0.090343290000000,  0.957441050000000,  0.461341570000000 ]    mass: 9.012182    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.753187260000000,  0.225537300000000,  0.022061820000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.246812740000000,  0.725537300000000,  0.477938180000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.753187260000000,  0.274462700000000,  0.522061820000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.246812740000000,  0.774462700000000,  0.977938180000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.872555420000000,  0.884311770000000,  0.640954360000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.127444580000000,  0.384311770000000,  0.859045640000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.872555420000000,  0.615688230000000,  0.140954360000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.127444580000000,  0.115688230000000,  0.359045640000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.362174050000000,  0.693462050000000,  0.806162860000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.637825950000000,  0.193462050000000,  0.693837140000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.637825950000000,  0.306537950000000,  0.193837140000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.362174050000000,  0.806537950000000,  0.306162860000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.869009360000000,  0.866902650000000,  0.423053230000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.130990640000000,  0.366902650000000,  0.076946770000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.130990640000000,  0.133097350000000,  0.576946770000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.869009360000000,  0.633097350000000,  0.923053230000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Na # 25    coordinates: [  0.074223340000000,  0.553346180000000,  0.625431530000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.925776660000000,  0.053346180000000,  0.874568470000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Na # 27    coordinates: [  0.645529370000000,  0.831934400000000,  0.965956170000000 ]    mass: 22.989769    reduced_to: 27  - symbol: Na # 28    coordinates: [  0.354470630000000,  0.331934400000000,  0.534043830000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 29    coordinates: [  0.645529370000000,  0.668065600000000,  0.465956170000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 30    coordinates: [  0.354470630000000,  0.168065600000000,  0.034043830000000 ]    mass: 22.989769    reduced_to: 30  - symbol: Na # 31    coordinates: [  0.420159120000000,  0.617515090000000,  0.167537360000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 32    coordinates: [  0.579840880000000,  0.117515090000000,  0.332462640000000 ]    mass: 22.989769    reduced_to: 32  - symbol: Na # 33    coordinates: [  0.420159120000000,  0.882484910000000,  0.667537360000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 34    coordinates: [  0.579840880000000,  0.382484910000000,  0.832462640000000 ]    mass: 22.989769    reduced_to: 34  - symbol: Na # 35    coordinates: [  0.925776660000000,  0.446653820000000,  0.374568470000000 ]    mass: 22.989769    reduced_to: 35  - symbol: Na # 36    coordinates: [  0.074223340000000,  0.946653820000000,  0.125431530000000 ]    mass: 22.989769    reduced_to: 36  - symbol: Na # 37    coordinates: [  0.174147220000000,  0.057486810000000,  0.764402790000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.825852780000000,  0.557486810000000,  0.735597210000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 39    coordinates: [  0.825852780000000,  0.942513190000000,  0.235597210000000 ]    mass: 22.989769    reduced_to: 39  - symbol: Na # 40    coordinates: [  0.174147220000000,  0.442513190000000,  0.264402790000000 ]    mass: 22.989769    reduced_to: 40supercell:  lattice:  - [     7.864499840000000,     0.000000000000000,    -0.033445690000000 ] # a  - [     0.000000000000000,    10.593326460000000,     0.000000000000000 ] # b  - [    -6.048662830000000,     0.000000000000000,    11.344116229999999 ] # c  points:  - symbol: Be # 1    coordinates: [  0.261121290000000,  0.309248855000000,  0.877463920000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.261121290000000,  0.809248855000000,  0.877463920000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 3    coordinates: [  0.738878710000000,  0.059248855000000,  0.622536080000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.738878710000000,  0.559248855000000,  0.622536080000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 5    coordinates: [  0.261121290000000,  0.440751145000000,  0.377463920000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.261121290000000,  0.940751145000000,  0.377463920000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 7    coordinates: [  0.738878710000000,  0.190751145000000,  0.122536080000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 8    coordinates: [  0.738878710000000,  0.690751145000000,  0.122536080000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 9    coordinates: [  0.090343290000000,  0.271279475000000,  0.961341570000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 10    coordinates: [  0.090343290000000,  0.771279475000000,  0.961341570000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 11    coordinates: [  0.909656710000000,  0.021279475000000,  0.538658430000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 12    coordinates: [  0.909656710000000,  0.521279475000000,  0.538658430000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 13    coordinates: [  0.909656710000000,  0.228720525000000,  0.038658430000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 14    coordinates: [  0.909656710000000,  0.728720525000000,  0.038658430000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 15    coordinates: [  0.090343290000000,  0.478720525000000,  0.461341570000000 ]    mass: 9.012182    reduced_to: 15  - symbol: Be # 16    coordinates: [  0.090343290000000,  0.978720525000000,  0.461341570000000 ]    mass: 9.012182    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.753187260000000,  0.112768650000000,  0.022061820000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.753187260000000,  0.612768650000000,  0.022061820000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.246812740000000,  0.362768650000000,  0.477938180000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.246812740000000,  0.862768650000000,  0.477938180000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.753187260000000,  0.137231350000000,  0.522061820000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.753187260000000,  0.637231350000000,  0.522061820000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.246812740000000,  0.387231350000000,  0.977938180000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.246812740000000,  0.887231350000000,  0.977938180000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.872555420000000,  0.442155885000000,  0.640954360000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.872555420000000,  0.942155885000000,  0.640954360000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.127444580000000,  0.192155885000000,  0.859045640000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.127444580000000,  0.692155885000000,  0.859045640000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.872555420000000,  0.307844115000000,  0.140954360000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.872555420000000,  0.807844115000000,  0.140954360000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.127444580000000,  0.057844115000000,  0.359045640000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.127444580000000,  0.557844115000000,  0.359045640000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.362174050000000,  0.346731025000000,  0.806162860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.362174050000000,  0.846731025000000,  0.806162860000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.637825950000000,  0.096731025000000,  0.693837140000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.637825950000000,  0.596731025000000,  0.693837140000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.637825950000000,  0.153268975000000,  0.193837140000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.637825950000000,  0.653268975000000,  0.193837140000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.362174050000000,  0.403268975000000,  0.306162860000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.362174050000000,  0.903268975000000,  0.306162860000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.869009360000000,  0.433451325000000,  0.423053230000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.869009360000000,  0.933451325000000,  0.423053230000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.130990640000000,  0.183451325000000,  0.076946770000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.130990640000000,  0.683451325000000,  0.076946770000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.130990640000000,  0.066548675000000,  0.576946770000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.130990640000000,  0.566548675000000,  0.576946770000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.869009360000000,  0.316548675000000,  0.923053230000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.869009360000000,  0.816548675000000,  0.923053230000000 ]    mass: 15.999400    reduced_to: 47  - symbol: Na # 49    coordinates: [  0.074223340000000,  0.276673090000000,  0.625431530000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.074223340000000,  0.776673090000000,  0.625431530000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 51    coordinates: [  0.925776660000000,  0.026673090000000,  0.874568470000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 52    coordinates: [  0.925776660000000,  0.526673090000000,  0.874568470000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 53    coordinates: [  0.645529370000000,  0.415967200000000,  0.965956170000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 54    coordinates: [  0.645529370000000,  0.915967200000000,  0.965956170000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 55    coordinates: [  0.354470630000000,  0.165967200000000,  0.534043830000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 56    coordinates: [  0.354470630000000,  0.665967200000000,  0.534043830000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 57    coordinates: [  0.645529370000000,  0.334032800000000,  0.465956170000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 58    coordinates: [  0.645529370000000,  0.834032800000000,  0.465956170000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 59    coordinates: [  0.354470630000000,  0.084032800000000,  0.034043830000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 60    coordinates: [  0.354470630000000,  0.584032800000000,  0.034043830000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 61    coordinates: [  0.420159120000000,  0.308757545000000,  0.167537360000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 62    coordinates: [  0.420159120000000,  0.808757545000000,  0.167537360000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 63    coordinates: [  0.579840880000000,  0.058757545000000,  0.332462640000000 ]    mass: 22.989769    reduced_to: 63  - symbol: Na # 64    coordinates: [  0.579840880000000,  0.558757545000000,  0.332462640000000 ]    mass: 22.989769    reduced_to: 63  - symbol: Na # 65    coordinates: [  0.420159120000000,  0.441242455000000,  0.667537360000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 66    coordinates: [  0.420159120000000,  0.941242455000000,  0.667537360000000 ]    mass: 22.989769    reduced_to: 65  - 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