# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/670db33a-e296-4818-963f-2cdee6300669/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 Cd2AsCl2 / P2_1/c (14) / materials id 27776](https://mdr.nims.go.jp/datasets/02182c91-f144-4462-be91-24dedf39274a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>  32</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     7.8232855499999996    0.0000000000000000    0.0211679100000000     0.0000000000000000    9.0826677399999998    0.0000000000000000    -4.1607371100000003    0.0000000000000000    7.1031494000000004 Cl As Cd   8   4   8Direct   0.7570621800000000  0.9707929100000000  0.8046070600000000   0.2429378200000000  0.4707929100000000  0.6953929400000001   0.2429378200000000  0.0292070900000000  0.1953929400000000   0.7570621800000000  0.5292070900000000  0.3046070600000000   0.5800134100000001  0.3065761900000000  0.5844349500000000   0.4199865900000000  0.8065761900000000  0.9155650500000000   0.4199865900000000  0.6934238100000000  0.4155650500000000   0.5800134100000001  0.1934238100000000  0.0844349500000000   0.9289168300000000  0.8808982700000000  0.4383876300000000   0.9289168300000000  0.6191017300000000  0.9383876300000000   0.0710831700000000  0.3808982700000000  0.0616123700000000   0.0710831700000000  0.1191017300000000  0.5616123700000000   0.4423751400000000  0.0807181800000000  0.7467897600000000   0.5576248600000000  0.5807181800000000  0.7532102400000000   0.5576248600000000  0.9192818200000000  0.2532102400000000   0.4423751400000000  0.4192818200000000  0.2467897600000000   0.9573197900000000  0.3023367600000000  0.2900635100000000   0.0426802100000000  0.6976632400000000  0.7099364900000000   0.9573197900000000  0.1976632400000000  0.7900635100000000   0.0426802100000000  0.8023367600000000  0.2099364900000000vasp-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     3     2     3 0.000 0.000 0.000