# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f5835974-9300-4bba-9f50-5ce88c20d21c/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 Ba2CaI6 / P321 (150) / materials id 867953](https://mdr.nims.go.jp/datasets/d9cc939f-3f43-4fb2-a853-14b54e651155)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   6</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  36</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 = 243.335300     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 = 243.335300     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 Ba Ca I   1.0    13.0524034600000007    0.0000000000000000    0.0000000000000000    -6.5262017300000004   11.3037129800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9650582300000003 Ba Ca I   6   3  18Direct   0.4109296700000000  0.0000000000000000  0.0000000000000000   0.7310499900000000  0.0000000000000000  0.5000000000000000   0.5890703300000000  0.5890703300000000  0.0000000000000000   0.0000000000000000  0.7310499900000000  0.5000000000000000   0.2689500100000000  0.2689500100000000  0.5000000000000000   0.0000000000000000  0.4109296700000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.5947147100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.4052852900000000   0.1688137000000000  0.9675619300000000  0.2460553100000000   0.1776597100000000  0.7203590300000000  0.8354895000000000   0.4498445600000000  0.8682978299999999  0.3385329800000000   0.1317021700000000  0.5815467400000001  0.3385329800000000   0.5426993300000000  0.8223402900000000  0.8354895000000000   0.7987482299999999  0.8311862999999999  0.2460553100000000   0.2796409700000000  0.4573006700000000  0.8354895000000000   0.8311862999999999  0.7987482299999999  0.7539446900000000   0.4184532600000000  0.5501554399999999  0.3385329800000000   0.0324380700000000  0.2012517700000000  0.2460553100000000   0.8223402900000000  0.5426993300000000  0.1645105000000000   0.5501554399999999  0.4184532600000000  0.6614670200000000   0.8682978299999999  0.4498445600000000  0.6614670200000000   0.4573006700000000  0.2796409700000000  0.1645105000000000   0.2012517700000000  0.0324380700000000  0.7539446900000000   0.7203590300000000  0.1776597100000000  0.1645105000000000   0.5815467400000001  0.1317021700000000  0.6614670200000000   0.9675619300000000  0.1688137000000000  0.7539446900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 243.335300     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     2     3 0.000 0.000 0.000