# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/69e76532-77e0-43c5-a67e-0e461c9c9095/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 SrCaSi / Pnma (62) / materials id 7084](https://mdr.nims.go.jp/datasets/fd5eb63d-523e-45fc-ac73-c8aece6555cc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  48</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 318.948500     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 = 318.948500     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 Si Ca Sr   1.0     7.9726167600000002   -0.0000000000000000    0.0000000000000000     0.0000000000000000    4.8959279499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0020582900000008 Si Ca Sr   4   4   4Direct   0.7682316100000000  0.2500000000000000  0.8949358400000000   0.2682316100000000  0.2500000000000000  0.6050641600000000   0.2317683900000000  0.7500000000000000  0.1050641600000000   0.7317683900000000  0.7500000000000000  0.3949358400000000   0.3508901400000000  0.7500000000000000  0.4256734500000000   0.1491098600000000  0.2500000000000000  0.9256734500000000   0.8508901400000000  0.7500000000000000  0.0743265500000000   0.6491098600000000  0.2500000000000000  0.5743265500000000   0.5214177900000000  0.2500000000000000  0.1805369300000000   0.0214177900000000  0.2500000000000000  0.3194630700000000   0.9785822100000000  0.7500000000000000  0.6805369299999999   0.4785822100000000  0.7500000000000000  0.8194630700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 318.948500     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     4     2 0.000 0.000 0.000