# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d997a330-d16a-4b2f-a454-8220d5858e96/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 CsSnI3 / Pnma (62) / materials id 27381](https://mdr.nims.go.jp/datasets/1382559e-2848-4ec7-bd7e-0e9bc6036ac2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  72</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  24</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 = 313.407900     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 = 313.407900     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 Sn I Cs   1.0    10.3665960100000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.6797959599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.5196085299999993 Sn I Cs   4  12   4Direct   0.8413248500000000  0.2500000000000000  0.5601431100000001   0.1586751500000000  0.7500000000000000  0.4398568900000000   0.3413248500000000  0.2500000000000000  0.9398568899999999   0.6586751500000000  0.7500000000000000  0.0601431100000000   0.5309383700000000  0.7500000000000000  0.8857741900000000   0.4690616300000000  0.2500000000000000  0.1142258100000000   0.0309383700000000  0.7500000000000000  0.6142258100000000   0.9690616300000000  0.2500000000000000  0.3857741900000000   0.7956698900000000  0.7500000000000000  0.2113384200000000   0.2043301100000000  0.2500000000000000  0.7886615800000000   0.2956698900000000  0.7500000000000000  0.2886615800000000   0.7043301100000000  0.2500000000000000  0.7113384200000000   0.6621143600000000  0.7500000000000000  0.5003567799999999   0.3378856400000000  0.2500000000000000  0.4996432200000000   0.1621143600000000  0.7500000000000000  0.9996432200000001   0.8378856400000000  0.2500000000000000  0.0003567800000000   0.5820670999999999  0.2500000000000000  0.3288996300000000   0.4179329000000000  0.7500000000000000  0.6711003700000000   0.0820671000000000  0.2500000000000000  0.1711003700000000   0.9179329000000001  0.7500000000000000  0.8288996300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 313.407900     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     2     4     1 0.000 0.000 0.000