# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4215935b-5aab-4c25-a3d2-da9cc22ce651/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 La2TiO5 / Pnma (62) / materials id 18051](https://mdr.nims.go.jp/datasets/7e39114f-5193-49f3-93bd-f423a9e73df2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  60</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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 La   1.0    10.9557009399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.8986520599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3507821199999999 O Ti La  20   4   8Direct   0.9627151400000000  0.2500000000000000  0.8289175300000000   0.0372848600000000  0.7500000000000000  0.1710824700000000   0.4627151400000000  0.2500000000000000  0.6710824700000000   0.5372848600000000  0.7500000000000000  0.3289175300000000   0.7188201500000000  0.2500000000000000  0.7286530500000000   0.2811798500000000  0.7500000000000000  0.2713469500000000   0.2188201500000000  0.2500000000000000  0.7713469500000000   0.7811798500000000  0.7500000000000000  0.2286530500000000   0.7597631200000000  0.7500000000000000  0.8762119600000000   0.2402368800000000  0.2500000000000000  0.1237880400000000   0.2597631200000000  0.7500000000000000  0.6237880400000000   0.7402368800000000  0.2500000000000000  0.3762119600000000   0.5086182100000001  0.2500000000000000  0.1013802800000000   0.4913817900000000  0.7500000000000000  0.8986197200000000   0.0086182100000000  0.2500000000000000  0.3986197200000000   0.9913817900000000  0.7500000000000000  0.6013802800000000   0.7735503200000000  0.2500000000000000  0.0353603300000000   0.2264496800000000  0.7500000000000000  0.9646396699999999   0.2735503200000000  0.2500000000000000  0.4646396700000000   0.7264496800000000  0.7500000000000000  0.5353603300000001   0.8062912000000000  0.2500000000000000  0.8724516400000000   0.1937088000000000  0.7500000000000000  0.1275483600000000   0.3062912000000000  0.2500000000000000  0.6275483600000000   0.6937088000000000  0.7500000000000000  0.3724516400000000   0.5963531500000000  0.7500000000000000  0.7164661100000000   0.4036468500000000  0.2500000000000000  0.2835338900000000   0.0963531500000000  0.7500000000000000  0.7835338900000000   0.9036468500000000  0.2500000000000000  0.2164661100000000   0.8639733199999999  0.2500000000000000  0.5611240100000000   0.1360266800000000  0.7500000000000000  0.4388759900000000   0.3639733200000000  0.2500000000000000  0.9388759900000000   0.6360266800000001  0.7500000000000000  0.0611240100000000vasp-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     5     2 0.000 0.000 0.000