# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/355e746e-0192-4d42-83f2-533414a68299/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 TbBa2BiO6 / C2/m (12) / materials id 552191](https://mdr.nims.go.jp/datasets/113e2dd7-e1b2-4094-a638-e239d08415fe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>   8</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>    <rc><c>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 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 O Ba Tb Bi   1.0    10.5189925399999993    0.0000000000000000   -0.0144827100000000     0.0000000000000000    6.0737756799999998    0.0000000000000000    -3.5366358800000000    0.0000000000000000    4.9940899999999999 O Ba Tb Bi  12   4   2   2Direct   0.0320580700000000  0.2551029100000000  0.7893214800000000   0.4679419300000000  0.7551029100000000  0.2106785200000000   0.0320580700000000  0.7448970900000000  0.7893214800000000   0.7566945400000000  0.5000000000000000  0.6971991600000000   0.7433054600000000  0.0000000000000000  0.3028008400000000   0.4679419300000000  0.2448970900000000  0.2106785200000000   0.5320580699999999  0.7551029100000000  0.7893214800000000   0.9679419300000000  0.2551029100000000  0.2106785200000000   0.5320580699999999  0.2448970900000000  0.7893214800000000   0.2566945400000000  0.0000000000000000  0.6971991600000000   0.2433054600000000  0.5000000000000000  0.3028008400000000   0.9679419300000000  0.7448970900000000  0.2106785200000000   0.2492337500000000  0.0000000000000000  0.2448750700000000   0.2507662500000000  0.5000000000000000  0.7551249300000000   0.7492337499999999  0.5000000000000000  0.2448750700000000   0.7507662500000000  0.0000000000000000  0.7551249300000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000vasp-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     4 0.000 0.000 0.000