# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bfbad329-9fca-421d-ae82-62d75d952449/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 Sm2Ti2O7 / Fd-3m (227) / materials id 3335](https://mdr.nims.go.jp/datasets/8a6ff0d8-329d-473e-8b29-b798603e6d05)

## 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>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 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 Sm   1.0    10.1904061299999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1904061299999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1904061299999995 O Ti Sm  56  16  16Direct   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.7974569000000000  0.0000000000000000   0.7500000000000000  0.5474569000000000  0.7500000000000000   0.7974569000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7025431000000000   0.0000000000000000  0.5000000000000000  0.7974569000000000   0.7025431000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.2025431000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.4525431000000000   0.2500000000000000  0.2500000000000000  0.5474569000000000   0.2500000000000000  0.9525431000000000  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0.6250000000000000  0.8750000000000000  0.3750000000000000   0.6250000000000000  0.6250000000000000  0.1250000000000000   0.8750000000000000  0.8750000000000000  0.1250000000000000   0.8750000000000000  0.6250000000000000  0.3750000000000000   0.1250000000000000  0.3750000000000000  0.3750000000000000   0.1250000000000000  0.1250000000000000  0.1250000000000000   0.3750000000000000  0.3750000000000000  0.1250000000000000   0.8750000000000000  0.1250000000000000  0.8750000000000000   0.1250000000000000  0.8750000000000000  0.8750000000000000   0.1250000000000000  0.6250000000000000  0.6250000000000000   0.3750000000000000  0.8750000000000000  0.6250000000000000vasp-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