# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4393f8e2-8f2a-4496-a8bc-deb19b96d146/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 Cs2Ni3S4 / P6_3/mmc (194) / materials id 28486](https://mdr.nims.go.jp/datasets/46f4c255-00cf-48cc-8e2a-a3414c53a902)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  24</c><c>Ni</c><c>     58.69000000</c><c>     16.00000000</c><c>  PAW_PBE Ni_pv 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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 478.381800     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 = 478.381800     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 Ni Cs   1.0     5.7761291999999997    0.0000000000000000    0.0000000000000000    -2.8880645999999999    5.0022746099999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.8705223199999992 S Ni Cs   8   6   4Direct   0.3333333300000000  0.6666666700000000  0.3449852600000000   0.6666666700000000  0.3333333300000000  0.8449852600000000   0.6666666700000000  0.3333333300000000  0.6550147399999999   0.3333333300000000  0.6666666700000000  0.1550147400000000   0.0000000000000000  0.0000000000000000  0.6553941500000000   0.0000000000000000  0.0000000000000000  0.1553941500000000   0.0000000000000000  0.0000000000000000  0.8446058500000000   0.0000000000000000  0.0000000000000000  0.3446058500000000   0.1665123300000000  0.8334876700000000  0.2500000000000000   0.8334876700000000  0.6669753400000000  0.7500000000000000   0.8334876700000000  0.1665123300000000  0.7500000000000000   0.1665123300000000  0.3330246600000000  0.2500000000000000   0.3330246600000000  0.1665123300000000  0.7500000000000000   0.6669753400000000  0.8334876700000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.9088702000000000   0.6666666700000000  0.3333333300000000  0.4088702000000000   0.6666666700000000  0.3333333300000000  0.0911298000000000   0.3333333300000000  0.6666666700000000  0.5911298000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 478.381800     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     4     4     1 0.000 0.000 0.000