# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d5ccdbe0-a3c9-455b-b31c-929904f5ff9f/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 Cs2Hg6S7 / P4_2nm (102) / materials id 17905](https://mdr.nims.go.jp/datasets/8c2193f4-773d-471f-ad3f-0b3a5633781e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     1     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  48</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 = 336.295700     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 = 336.295700     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 Cs Hg   1.0    13.9451657800000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.9451657800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.1518745399999997 S Cs Hg  14   4  12Direct   0.8185618299999999  0.8185618299999999  0.7235249500000001   0.6814381700000001  0.3185618300000000  0.2235249500000000   0.3185618300000000  0.6814381700000001  0.2235249500000000   0.1814381700000000  0.1814381700000000  0.7235249500000001   0.5000000000000000  0.5000000000000000  0.4782725100000000   0.0000000000000000  0.0000000000000000  0.9782725100000000   0.6944630800000000  0.0201685500000000  0.2250057200000000   0.3055369200000000  0.9798314500000000  0.2250057200000000   0.5201685500000000  0.8055369200000000  0.7250057200000000   0.4798314500000000  0.1944630800000000  0.7250057200000000   0.9798314500000000  0.3055369200000000  0.2250057200000000   0.1944630800000000  0.4798314500000000  0.7250057200000000   0.0201685500000000  0.6944630800000000  0.2250057200000000   0.8055369200000000  0.5201685500000000  0.7250057200000000   0.8294917900000001  0.1705082100000000  0.7209843100000000   0.6705082099999999  0.6705082099999999  0.2209843100000000   0.3294917900000000  0.3294917900000000  0.2209843100000000   0.1705082100000000  0.8294917900000001  0.7209843100000000   0.9010108900000000  0.9010108900000000  0.3055931200000000   0.5989891100000000  0.4010108900000000  0.8055931199999999   0.4010108900000000  0.5989891100000000  0.8055931199999999   0.0989891100000000  0.0989891100000000  0.3055931200000000   0.5759316800000001  0.1527469000000000  0.2256649700000000   0.4240683200000000  0.8472531000000000  0.2256649700000000   0.6527469000000000  0.9240683199999999  0.7256649700000000   0.3472531000000000  0.0759316800000000  0.7256649700000000   0.8472531000000000  0.4240683200000000  0.2256649700000000   0.0759316800000000  0.3472531000000000  0.7256649700000000   0.9240683199999999  0.6527469000000000  0.7256649700000000   0.1527469000000000  0.5759316800000001  0.2256649700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     1     5 0.000 0.000 0.000