# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/269ae84e-5c67-41b8-aacb-c9b6d20dc944/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 YScS3 / Pnma (62) / materials id 7792](https://mdr.nims.go.jp/datasets/b6ab51af-7bf1-48dd-ae01-0a45167e3e4e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </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>  16</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 = 336.295700     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 S Sc Y   1.0     6.9690344099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.3778509499999991    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.2705306099999998 S Sc Y  12   4   4Direct   0.0460930300000000  0.7500000000000000  0.1451448600000000   0.9539069700000000  0.2500000000000000  0.8548551400000000   0.5460930300000000  0.7500000000000000  0.3548551400000000   0.4539069700000000  0.2500000000000000  0.6451448600000000   0.3173017400000000  0.4297042700000000  0.1711395200000000   0.6826982600000000  0.9297042700000000  0.8288604800000000   0.8173017400000000  0.4297042700000000  0.3288604800000000   0.1826982600000000  0.9297042700000000  0.6711395200000000   0.1826982600000000  0.5702957300000000  0.6711395200000000   0.8173017400000000  0.0702957300000000  0.3288604800000000   0.6826982600000000  0.5702957300000000  0.8288604800000000   0.3173017400000000  0.0702957300000000  0.1711395200000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.1055015100000000  0.2500000000000000  0.4575570000000000   0.8944984900000000  0.7500000000000000  0.5424430000000000   0.6055015100000001  0.2500000000000000  0.0424430000000000   0.3944984900000000  0.7500000000000000  0.9575570000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     3 0.000 0.000 0.000