# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3d5d12c1-5839-4189-b4b6-ed33e29ce0b7/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 Ca(ScS2)2 / Pnma (62) / materials id 17597](https://mdr.nims.go.jp/datasets/59cfaad5-1651-4e42-a3a3-4ea961c12576)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</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 = 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 Ca Sc   1.0    11.3649082799999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.7002551800000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.3450588200000002 S Ca Sc  16   4   8Direct   0.0915070200000000  0.2500000000000000  0.4235294100000000   0.9084929800000000  0.7500000000000000  0.5764705900000000   0.5915070200000000  0.2500000000000000  0.0764705900000000   0.4084929800000000  0.7500000000000000  0.9235294100000000   0.9689652100000000  0.2500000000000000  0.7850265900000000   0.0310347900000000  0.7500000000000000  0.2149734100000000   0.4689652100000000  0.2500000000000000  0.7149734100000000   0.5310347900000000  0.7500000000000000  0.2850265900000000   0.3721020400000000  0.2500000000000000  0.4671273800000000   0.6278979600000000  0.7500000000000000  0.5328726200000000   0.8721020400000000  0.2500000000000000  0.0328726200000000   0.1278979600000000  0.7500000000000000  0.9671273800000000   0.2032481600000000  0.7500000000000000  0.6701645899999999   0.7967518400000000  0.2500000000000000  0.3298354100000000   0.7032481600000000  0.7500000000000000  0.8298354100000001   0.2967518400000000  0.2500000000000000  0.1701645900000000   0.7598851900000000  0.7500000000000000  0.1672609000000000   0.2401148100000000  0.2500000000000000  0.8327391000000000   0.2598851900000000  0.7500000000000000  0.3327391000000000   0.7401148100000000  0.2500000000000000  0.6672609000000000   0.0848065200000000  0.2500000000000000  0.0963375700000000   0.9151934800000000  0.7500000000000000  0.9036624300000000   0.5848065200000000  0.2500000000000000  0.4036624300000000   0.4151934800000000  0.7500000000000000  0.5963375700000000   0.4407127600000000  0.7500000000000000  0.1111628200000000   0.5592872400000000  0.2500000000000000  0.8888371800000000   0.9407127600000000  0.7500000000000000  0.3888371800000000   0.0592872400000000  0.2500000000000000  0.6111628200000000vasp-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     2     5     1 0.000 0.000 0.000