# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d715bc09-0484-4389-b9e0-d1cc904f7259/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 BaTi2O5 / C2/m (12) / materials id 3943](https://mdr.nims.go.jp/datasets/e76b53e6-0021-4b64-af50-5432dcc23004)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  90</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  36</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  18</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 = 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 Ti Ba   1.0    16.8999669099999998    0.0000000000000000   -0.0052878300000000     0.0000000000000000    3.8831835500000000    0.0000000000000000    -2.1436908899999998    0.0000000000000000    9.2350555199999995 O Ti Ba  30  12   6Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0580420200000000  0.0000000000000000  0.2108995700000000   0.4419579800000000  0.5000000000000000  0.7891004300000000   0.2113827600000000  0.0000000000000000  0.3784900400000000   0.2886172400000000  0.5000000000000000  0.6215099600000000   0.2650246700000000  0.0000000000000000  0.1004168200000000   0.2349753300000000  0.5000000000000000  0.8995831800000000   0.3247185500000000  0.0000000000000000  0.8392550500000000   0.1752814500000000  0.5000000000000000  0.1607449500000000   0.0341356400000000  0.5000000000000000  0.7088651800000000   0.4658643600000000  0.0000000000000000  0.2911348200000000   0.1076741400000000  0.0000000000000000  0.9259981300000000   0.3923258600000000  0.5000000000000000  0.0740018700000000   0.1523168100000000  0.0000000000000000  0.6853196100000001   0.3476831900000000  0.5000000000000000  0.3146803900000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5580420200000000  0.5000000000000000  0.2108995700000000   0.9419579800000000  0.0000000000000000  0.7891004300000000   0.7113827600000000  0.5000000000000000  0.3784900400000000   0.7886172400000000  0.0000000000000000  0.6215099600000000   0.7650246700000000  0.5000000000000000  0.1004168200000000   0.7349753299999999  0.0000000000000000  0.8995831800000000   0.8247185500000001  0.5000000000000000  0.8392550500000000   0.6752814499999999  0.0000000000000000  0.1607449500000000   0.5341356400000000  0.0000000000000000  0.7088651800000000   0.9658643600000000  0.5000000000000000  0.2911348200000000   0.6076741400000000  0.5000000000000000  0.9259981300000000   0.8923258600000000  0.0000000000000000  0.0740018700000000   0.6523168100000001  0.5000000000000000  0.6853196100000001   0.8476831900000000  0.0000000000000000  0.3146803900000000   0.1667441100000000  0.0000000000000000  0.1953385300000000   0.3332558900000000  0.5000000000000000  0.8046614700000000   0.2938935800000000  0.5000000000000000  0.1267838100000000   0.2061064200000000  0.0000000000000000  0.8732161899999999   0.4612766100000000  0.5000000000000000  0.2899908100000000   0.0387233900000000  0.0000000000000000  0.7100091900000001   0.6667441100000000  0.5000000000000000  0.1953385300000000   0.8332558900000000  0.0000000000000000  0.8046614700000000   0.7938935800000000  0.0000000000000000  0.1267838100000000   0.7061064200000000  0.5000000000000000  0.8732161899999999   0.9612766100000000  0.0000000000000000  0.2899908100000000   0.5387233900000000  0.5000000000000000  0.7100091900000001   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.1307173000000000  0.5000000000000000  0.4832765300000000   0.3692827000000000  0.0000000000000000  0.5167234700000001   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.6307172999999999  0.0000000000000000  0.4832765300000000   0.8692827000000000  0.5000000000000000  0.5167234700000001vasp-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     1     5     2 0.000 0.000 0.000