# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/502fbf6c-0a16-4938-ad0b-e5d124ac92d7/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 NaSe2 / I-42d (122) / materials id 15514](https://mdr.nims.go.jp/datasets/545d42ac-4193-4f1f-9b91-849bf4d0c2f9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Na Se   1.0     9.9888749800000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9888749800000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.1714175699999991 Na Se  16  32Direct   0.7625401800000000  0.7500000000000000  0.6250000000000000   0.7500000000000000  0.2625401800000000  0.8750000000000000   0.7500000000000000  0.2374598200000000  0.3750000000000000   0.7374598200000000  0.7500000000000000  0.1250000000000000   0.5000000000000000  0.5000000000000000  0.3077866500000000   0.5000000000000000  0.5000000000000000  0.6922133500000001   0.0000000000000000  0.5000000000000000  0.4422133500000000   0.0000000000000000  0.5000000000000000  0.0577866500000000   0.2625401800000000  0.2500000000000000  0.1250000000000000   0.2500000000000000  0.7625401800000000  0.3750000000000000   0.2500000000000000  0.7374598200000000  0.8750000000000000   0.2374598200000000  0.2500000000000000  0.6250000000000000   0.0000000000000000  0.0000000000000000  0.8077866499999999   0.0000000000000000  0.0000000000000000  0.1922133500000000   0.5000000000000000  0.0000000000000000  0.9422133499999999   0.5000000000000000  0.0000000000000000  0.5577866499999999   0.8641178700000001  0.6180489000000000  0.8468459699999999   0.3819511000000000  0.8641178700000001  0.1531540300000000   0.1180489000000000  0.6358821299999999  0.6531540300000001   0.1358821300000000  0.1180489000000000  0.4031540300000000   0.8641178700000001  0.8819511000000000  0.4031540300000000   0.6358821299999999  0.8819511000000000  0.3468459700000000   0.8819511000000000  0.1358821300000000  0.5968459699999999   0.1180489000000000  0.8641178700000001  0.5968459699999999   0.2763958300000000  0.9830147700000000  0.7088643800000001   0.7236041700000000  0.0169852300000000  0.7088643800000001   0.5169852300000000  0.7236041700000000  0.4588643800000000   0.9830147700000000  0.7236041700000000  0.2911356200000000   0.0169852300000000  0.2763958300000000  0.2911356200000000   0.7763958300000000  0.0169852300000000  0.0411356200000000   0.7236041700000000  0.4830147700000000  0.5411356199999999   0.9830147700000000  0.7763958300000000  0.9588643800000000   0.3641178700000000  0.1180489000000000  0.3468459700000000   0.8819511000000000  0.3641178700000000  0.6531540300000001   0.6180489000000000  0.1358821300000000  0.1531540300000000   0.6358821299999999  0.6180489000000000  0.9031540300000001   0.3641178700000000  0.3819511000000000  0.9031540300000001   0.1358821300000000  0.3819511000000000  0.8468459699999999   0.3819511000000000  0.6358821299999999  0.0968459700000000   0.6180489000000000  0.3641178700000000  0.0968459700000000   0.7763958300000000  0.4830147700000000  0.2088643800000000   0.2236041700000000  0.5169852300000000  0.2088643800000000   0.0169852300000000  0.2236041700000000  0.9588643800000000   0.4830147700000000  0.2236041700000000  0.7911356200000000   0.5169852300000000  0.7763958300000000  0.7911356200000000   0.2763958300000000  0.5169852300000000  0.5411356199999999   0.2236041700000000  0.9830147700000000  0.0411356200000000   0.4830147700000000  0.2763958300000000  0.4588643800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000