# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9726f859-f001-4b34-8c14-479f5c94d47d/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 Al2CdCl8 / Pc (7) / materials id 28361](https://mdr.nims.go.jp/datasets/9127d13b-3b3a-4be0-baaa-3f0be017bba5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   8</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 = 356.636800     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 = 356.636800     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 Al Cl Cd   1.0     7.0215030699999996   -0.0000000800000000    0.0009244200000000    -0.0000001000000000    6.8360527700000002    0.0000000700000000    -0.5248158100000000    0.0000001100000000   12.8784358099999992 Al Cl Cd   4  16   2Direct   0.5619320300000000  0.0808167500000000  0.5414868800000000   0.1482482600000000  0.5663931600000001  0.2419884200000000   0.1482482400000000  0.4336068400000000  0.7419884200000000   0.5619320400000001  0.9191832500000000  0.0414868800000000   0.5292292900000000  0.0709089200000000  0.1804237400000000   0.5292292800000000  0.9290910700000000  0.6804237399999999   0.6573270300000000  0.3814339800000000  0.5607280700000000   0.6573270300000000  0.6185660200000000  0.0607280800000000   0.3030007400000000  0.0755564900000000  0.4411215000000000   0.3030007500000000  0.9244435100000000  0.9411214999999999   0.1622805200000000  0.5694769500000000  0.5884996200000000   0.1622805500000000  0.4305230600000000  0.0884996300000000   0.7901859800000000  0.9564285900000000  0.4516500200000000   0.7901860000000001  0.0435714200000000  0.9516500300000000   0.0489126400000000  0.8586876500000000  0.2005011200000000   0.0489126400000000  0.1413123300000000  0.7005011200000000   0.4057147400000000  0.5653855200000000  0.3289166900000000   0.4057147300000000  0.4346145000000000  0.8289166900000000   0.9208422900000000  0.4174865100000000  0.3209115200000000   0.9208422800000000  0.5825134700000000  0.8209115300000001   0.0037265000000000  0.2619912600000000  0.5027724300000000   0.0037265000000000  0.7380087300000000  0.0027724300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     3     2 0.000 0.000 0.000