# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2f1d3537-af3c-488e-bf37-61c7871199e2/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 SmScO3 / Pnma (62) / materials id 31118](https://mdr.nims.go.jp/datasets/c59ab4b2-25d8-4e48-b7c0-a0784345e2df)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </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>    <rc><c>  48</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/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 Sm Sc O   1.0     5.7522818899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9306910799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4871643099999998 Sm Sc O   4   4  12Direct   0.9390873400000000  0.2500000000000000  0.0182294400000000   0.5609126600000001  0.7500000000000000  0.5182294400000000   0.4390873400000000  0.2500000000000000  0.4817705600000000   0.0609126600000000  0.7500000000000000  0.9817705600000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5469124200000000  0.2500000000000000  0.8815528700000000   0.9530875800000000  0.7500000000000000  0.3815528700000000   0.0469124200000000  0.2500000000000000  0.6184471300000001   0.4530875800000000  0.7500000000000000  0.1184471300000000   0.3026787600000000  0.9377157400000000  0.6953819400000000   0.1973212400000000  0.0622842600000000  0.1953819400000000   0.8026787600000000  0.5622842600000000  0.8046180600000000   0.6973212400000000  0.4377157400000000  0.3046180600000000   0.6973212400000000  0.0622842600000000  0.3046180600000000   0.8026787600000000  0.9377157400000000  0.8046180600000000   0.1973212400000000  0.4377157400000000  0.1953819400000000   0.3026787600000000  0.5622842600000000  0.6953819400000000vasp-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     3     2     4 0.000 0.000 0.000