# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/90395909-d036-475d-b69e-c4a140b639f1/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 SrCaI4 / Pbcn (60) / materials id 754885](https://mdr.nims.go.jp/datasets/43f16707-3f4d-4e7f-8f8d-045e9e8b8200)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  96</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.158900     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 = 298.158900     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 Sr Ca I   1.0     6.9968156700000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   18.4806339199999989    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8167532700000004 Sr Ca I   4   4  16Direct   0.0000000000000000  0.0674276100000000  0.7500000000000000   0.0000000000000000  0.9325723900000000  0.2500000000000000   0.5000000000000000  0.4325723900000000  0.2500000000000000   0.5000000000000000  0.5674276100000000  0.7500000000000000   0.0000000000000000  0.3145317400000000  0.7500000000000000   0.0000000000000000  0.6854682599999999  0.2500000000000000   0.5000000000000000  0.8145317400000001  0.7500000000000000   0.5000000000000000  0.1854682600000000  0.2500000000000000   0.7375895800000001  0.0609533200000000  0.4109440500000000   0.7375895800000001  0.9390466800000000  0.9109440500000000   0.7444404700000000  0.1956269800000000  0.9132262900000000   0.7444404700000000  0.8043730200000000  0.4132262900000000   0.7555595300000000  0.3043730200000000  0.4132262900000000   0.7555595300000000  0.6956269800000000  0.9132262900000000   0.7624104200000000  0.4390466800000000  0.9109440500000000   0.7624104200000000  0.5609533200000000  0.4109440500000000   0.2375895800000000  0.4390466800000000  0.5890559500000000   0.2375895800000000  0.5609533200000000  0.0890559500000000   0.2444404700000000  0.6956269800000000  0.5867737100000000   0.2444404700000000  0.3043730200000000  0.0867737100000000   0.2555595300000000  0.1956269800000000  0.5867737100000000   0.2555595300000000  0.8043730200000000  0.0867737100000000   0.2624104200000000  0.0609533200000000  0.0890559500000000   0.2624104200000000  0.9390466800000000  0.5890559500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.158900     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     1     3 0.000 0.000 0.000