# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e58df28d-71ca-4d01-b12c-f14823b4b8b8/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 Tb2BaZnO5 / Pnma (62) / materials id 18084](https://mdr.nims.go.jp/datasets/cc0da368-a316-4a83-9e88-237749380e6a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </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/POSCAR-unitcell O Zn Ba Tb   1.0    12.3191620799999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7012531400000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.0584292800000004 O Zn Ba Tb  20   4   4   8Direct   0.6004369500000000  0.2500000000000000  0.4252746400000000   0.3995630500000000  0.7500000000000000  0.5747253600000000   0.8995630500000000  0.7500000000000000  0.9252746400000000   0.1004369500000000  0.2500000000000000  0.0747253600000000   0.2754616300000000  0.0011974500000000  0.8583189900000000   0.7245383700000000  0.5011974500000000  0.1416810100000000   0.2245383700000000  0.9988025500000000  0.3583189900000000   0.7754616300000000  0.4988025500000000  0.6416810100000000   0.7245383700000000  0.9988025500000000  0.1416810100000000   0.2754616300000000  0.4988025500000000  0.8583189900000000   0.7754616300000000  0.0011974500000000  0.6416810100000000   0.2245383700000000  0.5011974500000000  0.3583189900000000   0.0652694500000000  0.4973057100000000  0.6661470600000000   0.9347305500000000  0.9973057100000000  0.3338529400000000   0.4347305500000000  0.5026942900000000  0.1661470600000000   0.5652694500000000  0.0026942900000000  0.8338529400000000   0.4347305500000000  0.9973057100000000  0.1661470600000000   0.5652694500000000  0.4973057100000000  0.8338529400000000   0.0652694500000000  0.0026942900000000  0.6661470600000000   0.9347305500000000  0.5026942900000000  0.3338529400000000   0.1506281000000000  0.2500000000000000  0.8090753800000000   0.3493719000000000  0.7500000000000000  0.3090753800000000   0.6506281000000000  0.2500000000000000  0.6909246200000000   0.8493719000000000  0.7500000000000000  0.1909246200000000   0.6004417799999999  0.7500000000000000  0.4229569400000000   0.1004417800000000  0.7500000000000000  0.0770430600000000   0.3995582200000000  0.2500000000000000  0.5770430600000001   0.8995582200000000  0.2500000000000000  0.9229569399999999   0.2923367300000000  0.2500000000000000  0.1198660300000000   0.7076632700000001  0.7500000000000000  0.8801339700000000   0.2076632700000000  0.7500000000000000  0.6198660300000001   0.7923367299999999  0.2500000000000000  0.3801339700000000   0.0747079100000000  0.2500000000000000  0.4005573800000000   0.9252920900000000  0.7500000000000000  0.5994426200000000   0.4252920900000000  0.7500000000000000  0.9005573800000000   0.5747079100000000  0.2500000000000000  0.0994426200000000vasp-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     2     3     3 0.000 0.000 0.000