# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8e9ad226-256c-48f5-9422-9fa00efda560/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 Na2HgS2 / Pbca (61) / materials id 28858](https://mdr.nims.go.jp/datasets/4ac862b6-4fb2-40ae-859e-978aa2f0b48a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     3 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>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 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 S Hg   1.0     7.2273889699999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   18.0994191600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4158609899999997 Na S Hg  16  16   8Direct   0.4989713300000000  0.5567291500000000  0.7261257500000000   0.9989713300000000  0.9432708500000000  0.2738742500000000   0.0010286700000000  0.4432708500000000  0.2261257500000000   0.5010286700000000  0.0567291500000000  0.7738742500000000   0.5010286700000000  0.4432708500000000  0.2738742500000000   0.0010286700000000  0.0567291500000000  0.7261257500000000   0.9989713300000000  0.5567291500000000  0.7738742500000000   0.4989713300000000  0.9432708500000000  0.2261257500000000   0.8289858900000000  0.6961086400000001  0.5394235500000000   0.3289858900000000  0.8038913599999999  0.4605764500000000   0.6710141100000000  0.3038913600000000  0.0394235500000000   0.1710141100000000  0.1961086400000000  0.9605764500000000   0.1710141100000000  0.3038913600000000  0.4605764500000000   0.6710141100000000  0.1961086400000000  0.5394235500000000   0.3289858900000000  0.6961086400000001  0.9605764500000000   0.8289858900000000  0.8038913599999999  0.0394235500000000   0.7005592500000000  0.6776037900000000  0.8856313099999999   0.2994407500000000  0.1776037900000000  0.6143686900000001   0.7994407500000000  0.3223962100000000  0.3856313100000000   0.7994407500000000  0.1776037900000000  0.8856313099999999   0.2005592500000000  0.8223962100000000  0.1143686900000000   0.2994407500000000  0.3223962100000000  0.1143686900000000   0.7005592500000000  0.8223962100000000  0.3856313100000000   0.2005592500000000  0.6776037900000000  0.6143686900000001   0.2602002500000000  0.5476093500000000  0.0758353900000000   0.7602002500000000  0.9523906500000000  0.9241646100000001   0.2397997500000000  0.4523906500000000  0.5758353899999999   0.7397997500000000  0.0476093500000000  0.4241646100000000   0.7397997500000000  0.4523906500000000  0.9241646100000001   0.2397997500000000  0.0476093500000000  0.0758353900000000   0.7602002500000000  0.5476093500000000  0.4241646100000000   0.2602002500000000  0.9523906500000000  0.5758353899999999   0.2743530500000000  0.1079324100000000  0.3516459300000000   0.7743530500000000  0.3920675900000000  0.6483540700000000   0.2256469500000000  0.8920675900000000  0.8516459300000000   0.7256469500000000  0.8920675900000000  0.6483540700000000   0.2256469500000000  0.6079324100000000  0.3516459300000000   0.7743530500000000  0.1079324100000000  0.1483540700000000   0.2743530500000000  0.3920675900000000  0.8516459300000000   0.7256469500000000  0.6079324100000000  0.1483540700000000vasp-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     3     1     3 0.000 0.000 0.000