# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/08bceb3e-c4e1-400a-9fee-368f2112413e/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 568570](https://mdr.nims.go.jp/datasets/9c4f74eb-9299-4626-a2cf-4d0995af8c2c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  48</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 = 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 Cs Sn I   1.0     8.8206114499999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.2475452100000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2996331899999998 Cs Sn I   4   4  12Direct   0.9217383100000001  0.2500000000000000  0.9711666400000000   0.4217383100000000  0.2500000000000000  0.5288333599999999   0.0782616900000000  0.7500000000000000  0.0288333600000000   0.5782616899999999  0.7500000000000000  0.4711666400000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.6969392500000000  0.0352046200000000  0.6909217900000000   0.3030607500000000  0.5352046200000000  0.3090782100000000   0.6969392500000000  0.4647953800000000  0.6909217900000000   0.3030607500000000  0.9647953800000000  0.3090782100000000   0.5000585799999999  0.7500000000000000  0.9294618400000000   0.1969392500000000  0.4647953800000000  0.8090782100000000   0.9999414200000000  0.2500000000000000  0.4294618400000000   0.8030607500000000  0.5352046200000000  0.1909217900000000   0.8030607500000000  0.9647953800000000  0.1909217900000000   0.4999414200000000  0.2500000000000000  0.0705381600000000   0.0000585800000000  0.7500000000000000  0.5705381600000000   0.1969392500000000  0.0352046200000000  0.8090782100000000vasp-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     2     2 0.000 0.000 0.000