# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f21e19f4-5be3-4320-878c-235948316421/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 SbCl3 / Pnma (62) / materials id 22872](https://mdr.nims.go.jp/datasets/5184fb84-80f5-4792-8cb3-3bc6dc025451)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 Cl Sb   1.0     8.0801610200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.7415571300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4354694300000004 Cl Sb  12   4Direct   0.1705842600000000  0.4389347700000000  0.1321161000000000   0.3294157400000000  0.5610652300000001  0.6321161000000000   0.6705842600000000  0.0610652300000000  0.3678839000000000   0.8294157400000000  0.9389347700000000  0.8678839000000000   0.0703497800000000  0.2500000000000000  0.6612882000000000   0.4296502200000000  0.7500000000000000  0.1612882000000000   0.5703497799999999  0.2500000000000000  0.8387118000000000   0.9296502200000000  0.7500000000000000  0.3387118000000000   0.1705842600000000  0.0610652300000000  0.1321161000000000   0.3294157400000000  0.9389347700000000  0.6321161000000000   0.6705842600000000  0.4389347700000000  0.3678839000000000   0.8294157400000000  0.5610652300000001  0.8678839000000000   0.0287928300000000  0.7500000000000000  0.9915865600000000   0.4712071700000000  0.2500000000000000  0.4915865600000000   0.5287928300000000  0.7500000000000000  0.5084134400000000   0.9712071700000000  0.2500000000000000  0.0084134400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     3 0.000 0.000 0.000