# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/44367f1d-81e8-4ea3-bf2a-fab849a9f99b/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 TiZn2O4 / P4_122 (91) / materials id 542737](https://mdr.nims.go.jp/datasets/5fa6f950-79b9-496b-81ef-a82865b7d1ea)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>  32</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Zn Ti O   1.0     6.0022279300000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.0022279300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3727644800000007 Zn Ti O   8   4  16Direct   0.2528272500000000  0.2528272500000000  0.3750000000000000   0.7471727500000001  0.2528272500000000  0.6250000000000000   0.2528272500000000  0.7471727500000001  0.1250000000000000   0.7471727500000001  0.7471727500000001  0.8750000000000000   0.0000000000000000  0.2442300300000000  0.0000000000000000   0.7557699700000000  0.0000000000000000  0.2500000000000000   0.2442300300000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.7557699700000000  0.5000000000000000   0.5000000000000000  0.2386821600000000  0.0000000000000000   0.7613178400000000  0.5000000000000000  0.2500000000000000   0.2386821600000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.7613178400000000  0.5000000000000000   0.9756091900000000  0.7353038800000000  0.2496653600000000   0.2646961200000000  0.9756091900000000  0.4996653600000000   0.7353038800000000  0.0243908100000000  0.9996653599999999   0.9756091900000000  0.2646961200000000  0.2503346400000000   0.0243908100000000  0.7353038800000000  0.7503346399999999   0.0243908100000000  0.2646961200000000  0.7496653600000001   0.7353038800000000  0.9756091900000000  0.5003346400000002   0.2646961200000000  0.0243908100000000  0.0003346400000000   0.5148946100000000  0.2659938700000000  0.2334541700000000   0.7340061300000000  0.5148946100000000  0.4834541700000000   0.2659938700000000  0.4851053900000000  0.9834541700000000   0.5148946100000000  0.7340061300000000  0.2665458300000000   0.4851053900000000  0.2659938700000000  0.7665458300000000   0.4851053900000000  0.7340061300000000  0.7334541700000000   0.2659938700000000  0.5148946100000000  0.5165458300000000   0.7340061300000000  0.4851053900000000  0.0165458300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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