# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/236ceeb0-62d7-4851-8d2b-013d95972650/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 Ba2CdTe3 / Pnma (62) / materials id 16904](https://mdr.nims.go.jp/datasets/53009dc1-93c3-4b1e-8816-2559def1b1bb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  72</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  48</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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 Cd Te Ba   1.0     9.7645813500000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.7321175000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.9637167499999997 Cd Te Ba   4  12   8Direct   0.6311625300000000  0.2500000000000000  0.1361293100000000   0.8688374700000000  0.7500000000000000  0.6361293100000001   0.1311625300000000  0.2500000000000000  0.3638706900000000   0.3688374700000000  0.7500000000000000  0.8638706899999999   0.6104501600000001  0.7500000000000000  0.5712949400000000   0.3895498400000000  0.2500000000000000  0.4287050600000000   0.1104501600000000  0.7500000000000000  0.9287050600000000   0.8895498400000000  0.2500000000000000  0.0712949400000000   0.4884134400000000  0.7500000000000000  0.0969517600000000   0.0115865600000000  0.2500000000000000  0.5969517600000001   0.9884134400000000  0.7500000000000000  0.4030482400000000   0.5115865600000000  0.2500000000000000  0.9030482399999999   0.6950089900000000  0.2500000000000000  0.2804090100000000   0.3049910100000000  0.7500000000000000  0.7195909899999999   0.1950089900000000  0.2500000000000000  0.2195909900000000   0.8049910100000000  0.7500000000000000  0.7804090100000000   0.7520922100000000  0.7500000000000000  0.9624462100000000   0.2479077900000000  0.2500000000000000  0.0375537900000000   0.2520922100000000  0.7500000000000000  0.5375537900000000   0.7479077900000000  0.2500000000000000  0.4624462100000000   0.9271784600000000  0.7500000000000000  0.2131749700000000   0.0728215400000000  0.2500000000000000  0.7868250300000000   0.4271784600000000  0.7500000000000000  0.2868250300000000   0.5728215400000001  0.2500000000000000  0.7131749700000001vasp-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     2     4     1 0.000 0.000 0.000