# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f26fc94a-3368-4c07-b5c8-348b21a59572/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 La2Ti3O9 / C2/m (12) / materials id 758038](https://mdr.nims.go.jp/datasets/6bfbb114-f3b3-450d-b241-2a4920f4c99a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  72</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/POSCAR-unitcell La Ti O   1.0    16.3637389300000002    0.0000000000000000   -0.0050408100000000     0.0000000000000000    5.4452163400000000    0.0000000000000000    -5.4556668000000004    0.0000000000000000    7.7703051500000004 La Ti O   8  12  36Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1679472000000000  0.5000000000000000  0.0006282800000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.8320528000000000  0.5000000000000000  0.9993717200000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.6679472000000000  0.0000000000000000  0.0006282800000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.3320528000000000  0.0000000000000000  0.9993717200000000   0.4177622700000000  0.5000000000000000  0.2545741500000000   0.7475870800000000  0.0000000000000000  0.7333045700000000   0.5900682200000000  0.0000000000000000  0.2583400800000000   0.4099317800000000  0.0000000000000000  0.7416599200000000   0.2524129200000000  0.0000000000000000  0.2666954300000000   0.5822377300000000  0.5000000000000000  0.7454258499999999   0.9177622700000000  0.0000000000000000  0.2545741500000000   0.2475870800000000  0.5000000000000000  0.7333045700000000   0.0900682200000000  0.5000000000000000  0.2583400800000000   0.9099317800000000  0.5000000000000000  0.7416599200000000   0.7524129200000000  0.5000000000000000  0.2666954300000000   0.0822377300000000  0.0000000000000000  0.7454258499999999   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3266372800000000  0.5000000000000000  0.9989930600000000   0.6525773100000001  0.0000000000000000  0.4962206800000000   0.4909539500000000  0.7572983799999999  0.2294822400000000   0.6653469800000000  0.7615120200000001  0.7575690200000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.8411861700000001  0.2488982800000000  0.7763167200000000   0.1588138300000000  0.2488982800000000  0.2236832800000000   0.5090460500000000  0.7572983799999999  0.7705177599999999   0.3346530200000000  0.7615120200000001  0.2424309800000000   0.6653469800000000  0.2384879800000000  0.7575690200000000   0.4909539500000000  0.2427016200000000  0.2294822400000000   0.8411861700000001  0.7511017200000000  0.7763167200000000   0.3474226900000000  0.0000000000000000  0.5037793200000000   0.6733627200000001  0.5000000000000000  0.0010069400000000   0.1588138300000000  0.7511017200000000  0.2236832800000000   0.5090460500000000  0.2427016200000000  0.7705177599999999   0.3346530200000000  0.2384879800000000  0.2424309800000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.8266372800000000  0.0000000000000000  0.9989930600000000   0.1525773100000000  0.5000000000000000  0.4962206800000000   0.9909539500000000  0.2572983800000000  0.2294822400000000   0.1653469800000000  0.2615120200000000  0.7575690200000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.3411861700000000  0.7488982800000000  0.7763167200000000   0.6588138299999999  0.7488982800000000  0.2236832800000000   0.0090460500000000  0.2572983800000000  0.7705177599999999   0.8346530200000000  0.2615120200000000  0.2424309800000000   0.1653469800000000  0.7384879799999999  0.7575690200000000   0.9909539500000000  0.7427016200000001  0.2294822400000000   0.3411861700000000  0.2511017200000000  0.7763167200000000   0.8474226900000000  0.5000000000000000  0.5037793200000000   0.1733627200000000  0.0000000000000000  0.0010069400000000   0.6588138299999999  0.2511017200000000  0.2236832800000000   0.0090460500000000  0.7427016200000001  0.7705177599999999   0.8346530200000000  0.7384879799999999  0.2424309800000000vasp-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     4     3 0.000 0.000 0.000