# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ce1453d3-ca79-4525-8ba9-979c2086db60/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 CsScO2 / Fd-3m (227) / materials id 754826](https://mdr.nims.go.jp/datasets/bce962af-4f5a-4d4a-a252-42de09c9ec63)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   8</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  16</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 Cs Sc O   1.0     8.9905696600000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9905696600000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9905696600000002 Cs Sc O   8   8  16Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.1250000000000000  0.3750000000000000  0.3750000000000000   0.3750000000000000  0.1250000000000000  0.3750000000000000   0.1250000000000000  0.1250000000000000  0.1250000000000000   0.3750000000000000  0.3750000000000000  0.1250000000000000   0.1250000000000000  0.8750000000000000  0.8750000000000000   0.3750000000000000  0.6250000000000000  0.8750000000000000   0.1250000000000000  0.6250000000000000  0.6250000000000000   0.3750000000000000  0.8750000000000000  0.6250000000000000   0.6250000000000000  0.3750000000000000  0.8750000000000000   0.8750000000000000  0.1250000000000000  0.8750000000000000   0.6250000000000000  0.1250000000000000  0.6250000000000000   0.8750000000000000  0.3750000000000000  0.6250000000000000   0.6250000000000000  0.8750000000000000  0.3750000000000000   0.8750000000000000  0.6250000000000000  0.3750000000000000   0.6250000000000000  0.6250000000000000  0.1250000000000000   0.8750000000000000  0.8750000000000000  0.1250000000000000vasp-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