# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e3b4816-e084-404b-a6f4-588ec024e669/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 Na5HfAs3 / P2_1/c (14) / materials id 541236](https://mdr.nims.go.jp/datasets/42bbb19f-8cbe-4d93-8b0f-d50d024c311c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  48</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  80</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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 Hf As Na   1.0     8.4037097799999998    0.0000000000000000    0.0064419600000000     0.0000000000000000    7.4283432999999999    0.0000000000000000    -8.2874775399999994    0.0000000000000000   13.7247587499999995 Hf As Na   4  12  20Direct   0.3394439100000000  0.8572715399999999  0.4136959800000000   0.6605560900000000  0.3572715400000000  0.0863040200000000   0.6605560900000000  0.1427284600000000  0.5863040200000000   0.3394439100000000  0.6427284600000001  0.9136959800000000   0.3411830200000000  0.2079199200000000  0.4307569800000000   0.6588169800000000  0.7079199199999999  0.0692430200000000   0.6588169800000000  0.7920800800000000  0.5692430200000000   0.3411830200000000  0.2920800800000000  0.9307569800000000   0.0554215500000000  0.7432306300000000  0.4168138100000000   0.9445784500000000  0.2432306300000000  0.0831861900000000   0.9445784500000000  0.2567693700000000  0.5831861899999999   0.0554215500000000  0.7567693700000000  0.9168138100000001   0.3541201500000000  0.7614753500000000  0.2647290700000000   0.6458798500000000  0.2614753500000000  0.2352709300000000   0.6458798500000000  0.2385246500000000  0.7352709300000000   0.3541201500000000  0.7385246500000000  0.7647290700000000   0.0817182900000000  0.5081024800000000  0.2618997900000000   0.9182817100000000  0.0081024800000000  0.2381002100000000   0.9182817100000000  0.4918975200000000  0.7381002100000000   0.0817182900000000  0.9918975200000000  0.7618997900000000   0.7377886200000000  0.9874189600000000  0.4071209000000000   0.2622113800000000  0.4874189600000000  0.0928791000000000   0.2622113800000000  0.0125810400000000  0.5928791000000000   0.7377886200000000  0.5125810399999999  0.9071209000000000   0.4027064400000000  0.5280050600000000  0.5840189800000000   0.5972935600000000  0.0280050600000000  0.9159810200000000   0.5972935600000000  0.4719949400000000  0.4159810200000000   0.4027064400000000  0.9719949400000000  0.0840189800000000   0.3202565400000000  0.1558367000000000  0.2433125100000000   0.6797434600000001  0.6558367000000001  0.2566874900000000   0.6797434600000001  0.8441632999999999  0.7566874900000000   0.3202565400000000  0.3441633000000000  0.7433125100000000   0.9963530700000000  0.3360249500000000  0.4186937500000000   0.0036469300000000  0.8360249500000000  0.0813062500000000   0.0036469300000000  0.6639750500000000  0.5813062500000000   0.9963530700000000  0.1639750500000000  0.9186937500000000vasp-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     3     3     1 0.000 0.000 0.000