# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0dcb47f5-6fe5-439a-9067-cea54d047916/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 ScAlO3 / Pnma (62) / materials id 4471](https://mdr.nims.go.jp/datasets/6973140e-fd5d-4a58-bbc4-55363b8298e7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 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 Al Sc   1.0     5.2257835799999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2094269700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.9245778099999997 O Al Sc  12   4   4Direct   0.1944611400000000  0.9377384000000000  0.1908730700000000   0.3055388600000000  0.0622616000000000  0.6908730700000000   0.6944611400000000  0.5622616000000000  0.3091269300000000   0.8055388600000000  0.4377384000000000  0.8091269300000000   0.8055388600000000  0.0622616000000000  0.8091269300000000   0.6944611400000000  0.9377384000000000  0.3091269300000000   0.3055388600000000  0.4377384000000000  0.6908730700000000   0.1944611400000000  0.5622616000000000  0.1908730700000000   0.4548165100000000  0.2500000000000000  0.1220631500000000   0.0451834900000000  0.7500000000000000  0.6220631500000000   0.9548165100000000  0.2500000000000000  0.3779368500000000   0.5451834900000000  0.7500000000000000  0.8779368500000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.4298688800000000  0.7500000000000000  0.4778024600000000   0.0701311200000000  0.2500000000000000  0.9778024600000000   0.9298688800000000  0.7500000000000000  0.0221975400000000   0.5701311200000000  0.2500000000000000  0.5221975400000001vasp-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     4     3     4 0.000 0.000 0.000