# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/442c474a-64a3-46c2-86e5-9c24cb427e8c/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 Tm2Ti2O7 / Fd-3m (227) / materials id 38418](https://mdr.nims.go.jp/datasets/ea6d2249-98a5-453e-9b93-e9ef4e65970f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</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>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </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 Tm   1.0     9.9713578100000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9713578100000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9713578100000007 O Ti Tm  56  16  16Direct   0.7082497100000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2082497100000000   0.2500000000000000  0.2500000000000000  0.9582497100000000   0.9582497100000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.7082497100000000  0.5000000000000000   0.2500000000000000  0.5417502900000000  0.2500000000000000   0.7500000000000000  0.4582497100000000  0.2500000000000000   0.0417502900000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.5417502900000000   0.0000000000000000  0.7917502900000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  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0.1250000000000000  0.8750000000000000  0.8750000000000000   0.8750000000000000  0.8750000000000000  0.1250000000000000   0.8750000000000000  0.1250000000000000  0.8750000000000000   0.6250000000000000  0.6250000000000000  0.1250000000000000   0.6250000000000000  0.3750000000000000  0.8750000000000000   0.3750000000000000  0.3750000000000000  0.1250000000000000   0.3750000000000000  0.6250000000000000  0.8750000000000000   0.6250000000000000  0.1250000000000000  0.6250000000000000   0.6250000000000000  0.8750000000000000  0.3750000000000000   0.3750000000000000  0.8750000000000000  0.6250000000000000   0.3750000000000000  0.1250000000000000  0.3750000000000000vasp-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     2 0.000 0.000 0.000