# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0b4e4d93-76da-424f-a289-19f22fc52f4c/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 Ag2HgSI2 / Cmc2_1 (36) / materials id 556866](https://mdr.nims.go.jp/datasets/8e6c4333-888f-4bd2-a145-1c5ffbf6cd1c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  16</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 387.224500     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ag Hg S I   1.0    13.8413396899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3273122099999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.0803227700000004 Ag Hg S I   8   4   4   8Direct   0.3400711000000000  0.8434360700000000  0.2234715300000000   0.1599289000000000  0.3434360700000000  0.2234715300000000   0.3400711000000000  0.1565639300000000  0.7234715300000000   0.1599289000000000  0.6565639300000000  0.7234715300000000   0.8400711000000000  0.3434360700000000  0.2234715300000000   0.6599288999999999  0.8434360700000000  0.2234715300000000   0.8400711000000000  0.6565639300000000  0.7234715300000000   0.6599288999999999  0.1565639300000000  0.7234715300000000   0.5000000000000000  0.5368142200000000  0.6048358700000001   0.0000000000000000  0.9631857800000000  0.1048358700000000   0.0000000000000000  0.0368142200000000  0.6048358700000001   0.5000000000000000  0.4631857800000000  0.1048358700000000   0.5000000000000000  0.7136794300000000  0.3219258900000000   0.0000000000000000  0.7863205700000000  0.8219258899999999   0.0000000000000000  0.2136794300000000  0.3219258900000000   0.5000000000000000  0.2863205700000000  0.8219258899999999   0.3407060700000000  0.7880086700000000  0.8260476000000000   0.1592939300000000  0.2880086700000000  0.8260476000000000   0.1592939300000000  0.7119913300000000  0.3260476000000000   0.3407060700000000  0.2119913300000000  0.3260476000000000   0.8407060700000000  0.2880086700000000  0.8260476000000000   0.6592939300000000  0.7880086700000000  0.8260476000000000   0.6592939300000000  0.2119913300000000  0.3260476000000000   0.8407060700000000  0.7119913300000000  0.3260476000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     1     3     3 0.000 0.000 0.000