# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cad4c199-a4ca-4952-b5fb-59c44ee9c168/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 AgHgAsS3 / Cc (9) / materials id 6215](https://mdr.nims.go.jp/datasets/58c373e9-1b84-4fde-80de-c96e2b1fa1ea)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  16</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>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 S As Ag Hg   1.0     6.6511668300000002    0.0000000000000000   -0.0981135300000000     0.0000000000000000   11.1838050399999993    0.0000000000000000    -3.1559210700000002    0.0000000000000000    6.9273571000000000 S As Ag Hg  12   4   4   4Direct   0.1080321200000000  0.1259039500000000  0.0627089400000000   0.1080321200000000  0.8740960500000000  0.5627089400000000   0.0282501500000000  0.2085513500000000  0.5187161499999999   0.0747418500000000  0.5066649300000000  0.5755248399999999   0.0747418500000000  0.4933350700000000  0.0755248400000000   0.0282501500000000  0.7914486500000000  0.0187161500000000   0.6080321200000001  0.6259039500000000  0.0627089400000000   0.6080321200000001  0.3740960500000000  0.5627089400000000   0.5282501500000000  0.7085513500000000  0.5187161499999999   0.5747418500000000  0.0066649300000000  0.5755248399999999   0.5747418500000000  0.9933350700000000  0.0755248400000000   0.5282501500000000  0.2914486500000000  0.0187161500000000   0.9841788299999999  0.6483848900000000  0.2194601300000000   0.9841788299999999  0.3516151100000000  0.7194601300000000   0.4841788300000000  0.1483848900000000  0.2194601300000000   0.4841788300000000  0.8516151100000000  0.7194601300000000   0.9964087700000001  0.9778262700000000  0.2474853800000000   0.9964087700000001  0.0221737300000000  0.7474853800000000   0.4964087700000000  0.4778262700000000  0.2474853800000000   0.4964087700000000  0.5221737300000000  0.7474853800000000   0.9677882500000000  0.3163837500000000  0.2085045900000000   0.9677882500000000  0.6836162500000000  0.7085045900000000   0.4677882500000000  0.8163837500000000  0.2085045900000000   0.4677882500000000  0.1836162500000000  0.7085045900000000vasp-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     3     2     3 0.000 0.000 0.000