# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fe781c4b-6bb6-42b0-ba7c-14d164476db5/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/m (12) / materials id 5274](https://mdr.nims.go.jp/datasets/dfaefb09-c334-4a68-896a-2617001f5e9a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  12</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/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 Ti Th   1.0     9.8739444200000008    0.0000000000000000   -0.0402063000000000     0.0000000000000000    3.8144007800000002    0.0000000000000000    -3.4658230200000002    0.0000000000000000    6.1064817299999996 O Ti Th  12   4   2Direct   0.7754896800000000  0.5000000000000000  0.4016351100000000   0.2245103200000000  0.5000000000000000  0.5983648900000000   0.6546947900000000  0.0000000000000000  0.1052834000000000   0.0247367500000000  0.0000000000000000  0.6892393999999999   0.9752632500000000  0.0000000000000000  0.3107606000000000   0.3453052100000000  0.0000000000000000  0.8947166000000000   0.2754896800000000  0.0000000000000000  0.4016351100000000   0.7245103200000000  0.0000000000000000  0.5983648900000000   0.1546947900000000  0.5000000000000000  0.1052834000000000   0.5247367500000000  0.5000000000000000  0.6892393999999999   0.4752632500000000  0.5000000000000000  0.3107606000000000   0.8453052100000000  0.5000000000000000  0.8947166000000000   0.8231067500000000  0.0000000000000000  0.3930951900000000   0.1768932500000000  0.0000000000000000  0.6069048100000001   0.3231067500000000  0.5000000000000000  0.3930951900000000   0.6768932500000000  0.5000000000000000  0.6069048100000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  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     5     3 0.000 0.000 0.000