# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a6054a9d-fc8a-4ba4-927a-dc446aa008dd/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 ThTi2O6 / C2/c (15) / materials id 4733](https://mdr.nims.go.jp/datasets/351360e3-fc91-4525-b236-f2ccdb47c500)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </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 Th   1.0    10.7567033700000003    0.0000000000000000   -0.0283297600000000     0.0000000000000000    8.5282773299999999    0.0000000000000000    -2.1897328500000000    0.0000000000000000    4.7142476400000000 O Ti Th  24   8   4Direct   0.8602604300000000  0.7416878000000000  0.4683499800000000   0.1397395700000000  0.7416878000000000  0.0316500200000000   0.1397395700000000  0.2583122000000000  0.5316500199999998   0.8602604300000000  0.2583122000000000  0.9683499800000001   0.1393343300000000  0.4084157200000000  0.0280626000000000   0.8606656699999999  0.4084157200000000  0.4719374000000000   0.6352498600000001  0.4598988600000000  0.6572943099999999   0.3647501400000000  0.4598988600000000  0.8427056900000001   0.3647501400000000  0.5401011400000000  0.3427056900000000   0.6352498600000001  0.5401011400000000  0.1572943100000000   0.1393343300000000  0.5915842800000000  0.5280625999999999   0.8606656699999999  0.5915842800000000  0.9719374000000000   0.3602604300000000  0.2416878000000000  0.4683499800000000   0.6397395699999999  0.2416878000000000  0.0316500200000000   0.6397395699999999  0.7583122000000000  0.5316500199999998   0.3602604300000000  0.7583122000000000  0.9683499800000001   0.6393343300000001  0.9084157200000000  0.0280626000000000   0.3606656700000000  0.9084157200000000  0.4719374000000000   0.1352498600000000  0.9598988600000000  0.6572943099999999   0.8647501399999999  0.9598988600000000  0.8427056900000001   0.8647501399999999  0.0401011400000000  0.3427056900000000   0.1352498600000000  0.0401011400000000  0.1572943100000000   0.6393343300000001  0.0915842800000000  0.5280625999999999   0.3606656700000000  0.0915842800000000  0.9719374000000000   0.2300630800000000  0.4181622500000000  0.4353694300000000   0.7699369200000000  0.4181622500000000  0.0646305700000000   0.7699369200000000  0.5818377500000000  0.5646305700000001   0.2300630800000000  0.5818377500000000  0.9353694299999999   0.7300630800000000  0.9181622500000000  0.4353694300000000   0.2699369200000000  0.9181622500000000  0.0646305700000000   0.2699369200000000  0.0818377500000000  0.5646305700000001   0.7300630800000000  0.0818377500000000  0.9353694299999999   0.0000000000000000  0.8132021100000000  0.2500000000000000   0.0000000000000000  0.1867978900000000  0.7500000000000000   0.5000000000000000  0.3132021100000000  0.2500000000000000   0.5000000000000000  0.6867978900000000  0.7500000000000000vasp-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     2     4 0.000 0.000 0.000