# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/332ef934-8119-4795-8166-0890396492bd/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 Sc2TiO5 / Cmc2_1 (36) / materials id 753401](https://mdr.nims.go.jp/datasets/ab5ce4a7-473c-4b29-9cb7-328e6d1dece5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  60</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 Sc Ti O   1.0     3.8380780300000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1257064299999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2088934099999999 Sc Ti O   8   4  20Direct   0.5000000000000000  0.3627426400000000  0.4370223000000000   0.5000000000000000  0.3049584600000000  0.7494921600000000   0.0000000000000000  0.1950415400000000  0.2494921600000000   0.0000000000000000  0.1372573600000000  0.9370223000000000   0.0000000000000000  0.8627426400000000  0.4370223000000000   0.0000000000000000  0.8049584599999999  0.7494921600000000   0.5000000000000000  0.6950415400000001  0.2494921600000000   0.5000000000000000  0.6372573600000000  0.9370223000000000   0.5000000000000000  0.3666608700000000  0.0590580600000000   0.0000000000000000  0.1333391300000000  0.5590580600000000   0.0000000000000000  0.8666608700000000  0.0590580600000000   0.5000000000000000  0.6333391300000000  0.5590580600000000   0.5000000000000000  0.4464235300000000  0.8909222600000000   0.5000000000000000  0.1852094000000000  0.5698239700000001   0.5000000000000000  0.2717234100000000  0.2418534000000000   0.5000000000000000  0.1995756400000000  0.9324685600000000   0.5000000000000000  0.4625425400000000  0.6193603100000000   0.0000000000000000  0.2282765900000000  0.7418534000000000   0.0000000000000000  0.3147906000000000  0.0698239700000000   0.0000000000000000  0.0535764700000000  0.3909222600000000   0.0000000000000000  0.0374574600000000  0.1193603100000000   0.0000000000000000  0.3004243600000000  0.4324685600000000   0.0000000000000000  0.9464235300000000  0.8909222600000000   0.0000000000000000  0.6852094000000000  0.5698239700000001   0.0000000000000000  0.7717234100000000  0.2418534000000000   0.0000000000000000  0.6995756399999999  0.9324685600000000   0.0000000000000000  0.9625425399999999  0.6193603100000000   0.5000000000000000  0.7282765900000000  0.7418534000000000   0.5000000000000000  0.8147906000000000  0.0698239700000000   0.5000000000000000  0.5535764700000000  0.3909222600000000   0.5000000000000000  0.5374574600000002  0.1193603100000000   0.5000000000000000  0.8004243600000001  0.4324685600000000vasp-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     5     2     2 0.000 0.000 0.000