# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f429d182-6718-49d7-bdb9-6aa8ced3ecd1/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 ScCl3 / R-3 (148) / materials id 23309](https://mdr.nims.go.jp/datasets/d74c212f-59bb-4380-a6d0-9630b5cff168)

## 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>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </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 Sc   1.0     6.3529300199999996    0.0000000700000000    0.0000000000000000    -3.1764650799999998    5.5017987499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.4065972400000000 Cl Sc  18   6Direct   0.9711974799999999  0.6667619300000001  0.7435958899999999   0.3332380700000000  0.3044355500000000  0.7435958899999999   0.6377688800000000  0.6378641400000000  0.9230707700000000   0.0000952600000000  0.3622311200000000  0.9230707700000000   0.3621358600000000  0.9999047400000000  0.9230707700000000   0.6955644500000000  0.0288025200000000  0.7435958899999999   0.6378641400000000  0.0000952600000000  0.0769292300000000   0.9999047400000000  0.6377688800000000  0.0769292300000000   0.3044355500000000  0.9711974799999999  0.2564041100000000   0.6667619300000001  0.6955644500000000  0.2564041100000000   0.0288025200000000  0.3332380700000000  0.2564041100000000   0.3622311200000000  0.3621358600000000  0.0769292300000000   0.3045308100000000  0.3334285900000000  0.4102625600000000   0.6665714100000000  0.9711022200000000  0.4102625600000000   0.9711022200000000  0.3045308100000000  0.5897374399999999   0.3334285900000000  0.0288977800000000  0.5897374399999999   0.6954691900000001  0.6665714100000000  0.5897374399999999   0.0288977800000000  0.6954691900000001  0.4102625600000000   0.6666666700000000  0.3333333300000000  0.6666904200000000   0.6666666700000000  0.3333333300000000  0.9999762500000000   0.3333333300000000  0.6666666700000000  0.0000237500000000   0.3333333300000000  0.6666666700000000  0.3333095800000000   0.0000000000000000  0.0000000000000000  0.3333570900000000   0.0000000000000000  0.0000000000000000  0.6666429100000000vasp-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     4     4     1 0.000 0.000 0.000