# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9a0308b7-201d-47a8-b66b-6a5b183a38a1/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 SnClF / Pnma (62) / materials id 27373](https://mdr.nims.go.jp/datasets/86be4322-e087-42e0-b66d-7e65a8e1054e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</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>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Cl F   1.0     6.1451443000000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.2787229699999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9085686099999997 Sn Cl F   4   4   4Direct   0.2811177100000000  0.2500000000000000  0.0887375200000000   0.7188822900000000  0.7500000000000000  0.9112624800000000   0.7811177100000000  0.2500000000000000  0.4112624800000000   0.2188822900000000  0.7500000000000000  0.5887375200000000   0.0919106900000000  0.2500000000000000  0.8578556100000000   0.9080893100000000  0.7500000000000000  0.1421443900000000   0.5919106900000000  0.2500000000000000  0.6421443900000000   0.4080893100000000  0.7500000000000000  0.3578556100000000   0.1079123400000000  0.2500000000000000  0.5171148999999999   0.8920876600000001  0.7500000000000000  0.4828851000000000   0.6079123399999999  0.2500000000000000  0.9828851000000000   0.3920876600000000  0.7500000000000000  0.0171149000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     5     2 0.000 0.000 0.000