# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bbed12b4-2868-4a1b-b7f9-8b0e34c43d14/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 NaAsSe2 / Pc (7) / materials id 984519](https://mdr.nims.go.jp/datasets/4605ae84-c7f1-41a1-a423-83ecdd74af22)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  64</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 = 375.246300     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 As Se   1.0    11.5963055500000003    0.0000000000000000    0.1009874500000000     0.0000000000000000    5.7628156199999996    0.0000000000000000    -0.0685961100000000    0.0000000000000000   11.8399868700000006 Na As Se   8   8  16Direct   0.7624418900000001  0.9856938800000000  0.7564778300000000   0.7624418900000001  0.0143061200000000  0.2564778300000000   0.5201577600000000  0.5033394700000000  0.2598011100000000   0.5201577600000000  0.4966605300000000  0.7598011099999999   0.0203649900000000  0.4852230700000000  0.2374674900000000   0.0203649900000000  0.5147769300000000  0.7374674900000000   0.2596036300000000  0.5293555500000000  0.5001419400000000   0.2596036300000000  0.4706444500000000  0.0001419400000000   0.7583873500000000  0.5361672500000000  0.0359111800000000   0.7583873500000000  0.4638327500000000  0.5359111800000000   0.9976325600000000  0.9327738900000000  0.0067009900000000   0.9976325600000000  0.0672261100000000  0.5067009900000000   0.2584743000000000  0.9367890300000000  0.2249671300000000   0.2584743000000000  0.0632109700000000  0.7249671300000000   0.5025555800000000  0.9814678400000000  0.0434948200000000   0.5025555800000000  0.0185321600000000  0.5434948200000000   0.5028471799999998  0.9952093500000000  0.7424746000000000   0.5028471799999998  0.0047906500000000  0.2424746000000000   0.5369476100000000  0.5685666300000001  0.0084798400000000   0.5369476100000000  0.4314333700000000  0.5084798400000000   0.7713304400000001  0.5150910200000001  0.2339551400000000   0.7713304400000001  0.4849089800000000  0.7339551400000000   0.0359766600000000  0.9855326500000000  0.2066679800000000   0.0359766600000000  0.0144673500000000  0.7066679800000000   0.2865220400000000  0.9716646700000000  0.0182239000000000   0.2865220400000000  0.0283353300000000  0.5182239000000000   0.2696173300000000  0.5309914200000000  0.2503799000000000   0.2696173300000000  0.4690085800000000  0.7503799000000000   0.7802368600000000  0.9635139100000000  0.0053257000000000   0.7802368600000000  0.0364860900000000  0.5053257000000000   0.0044158200000000  0.4756036100000000  0.4858994600000000   0.0044158200000000  0.5243963899999999  0.9858994599999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     3     2 0.000 0.000 0.000