# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a5e9fc49-9406-4666-b95a-37b7f0f9e30f/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 Cd3AsCl3 / Pnma (62) / materials id 27899](https://mdr.nims.go.jp/datasets/565ecd52-ef78-4743-8603-34f3d5c9ad9a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 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>  48</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  48</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 = 375.246300     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 As Cd   1.0    13.1562450900000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.0482063099999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.0000442600000001 Cl As Cd  12   4  12Direct   0.3329850000000000  0.0183451600000000  0.7962636500000000   0.1670150000000000  0.9816548400000000  0.2962636500000000   0.6670150000000000  0.5183451600000000  0.2037363500000000   0.8329850000000000  0.4816548400000000  0.7037363500000000   0.6670150000000000  0.9816548400000000  0.2037363500000000   0.8329850000000000  0.0183451600000000  0.7037363500000000   0.3329850000000000  0.4816548400000000  0.7962636500000000   0.1670150000000000  0.5183451600000000  0.2962636500000000   0.9165487300000000  0.7500000000000000  0.2993057900000000   0.5834512700000001  0.2500000000000000  0.7993057900000000   0.0834512700000000  0.2500000000000000  0.7006942100000000   0.4165487300000000  0.7500000000000000  0.2006942100000000   0.0841428400000000  0.7500000000000000  0.8518497600000000   0.4158571600000000  0.2500000000000000  0.3518497600000000   0.9158571600000001  0.2500000000000000  0.1481502400000000   0.5841428399999999  0.7500000000000000  0.6481502400000000   0.7622523000000000  0.7500000000000000  0.5089281200000000   0.7377477000000000  0.2500000000000000  0.0089281200000000   0.2377477000000000  0.2500000000000000  0.4910718800000000   0.2622523000000000  0.7500000000000000  0.9910718800000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5863946900000000  0.7500000000000000  0.0074752100000000   0.9136053100000000  0.2500000000000000  0.5074752100000000   0.4136053100000000  0.2500000000000000  0.9925247900000000   0.0863946900000000  0.7500000000000000  0.4925247900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     1     2     3 0.000 0.000 0.000