# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e4476fba-1927-4866-986b-316f2543008a/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 Ba2LaI7 / P2_1/c (14) / materials id 772141](https://mdr.nims.go.jp/datasets/d551306b-ac0f-43e2-9108-f0db74d68f54)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  56</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 = 285.079600     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/POSCAR-unitcell Ba La I   1.0     7.7825366499999999    0.0000000000000000   -0.0027445700000000     0.0000000000000000   17.6264557099999983    0.0000000000000000    -0.1936971700000000    0.0000000000000000   11.9636955000000000 Ba La I   8   4  28Direct   0.2689127000000000  0.7780083000000000  0.0478351600000000   0.2700250500000000  0.4405367900000000  0.1769650500000000   0.7299749500000000  0.9405367900000000  0.3230349500000000   0.7310873000000000  0.2780083000000000  0.4521648400000000   0.2689127000000000  0.7219917000000000  0.5478351600000000   0.2700250500000000  0.0594632100000000  0.6769650500000000   0.7299749500000000  0.5594632100000000  0.8230349500000000   0.7310873000000000  0.2219917000000000  0.9521648400000000   0.2185937400000000  0.1291274600000000  0.2200447900000000   0.7814062600000000  0.6291274600000001  0.2799552100000000   0.2185937400000000  0.3708725400000000  0.7200447900000000   0.7814062600000000  0.8708725400000000  0.7799552100000000   0.7060925700000000  0.8552068100000000  0.0389671600000000   0.0091348200000000  0.6018966200000000  0.0632802900000000   0.5056962199999999  0.6042250300000001  0.0752710700000000   0.8555787100000000  0.0696650700000000  0.1193149700000000   0.4992671600000000  0.2619595900000000  0.1970382800000000   0.9922551900000000  0.2804770900000000  0.2069830300000000   0.3083230000000000  0.9554703900000000  0.2065958900000000   0.6916770000000000  0.4554703900000000  0.2934041100000000   0.0077448100000000  0.7804770900000000  0.2930169700000000   0.5007328400000000  0.7619595900000000  0.3029617200000000   0.1444212900000000  0.5696650700000000  0.3806850300000000   0.4943037800000000  0.1042250300000000  0.4247289300000000   0.9908651800000000  0.1018966200000000  0.4367197100000000   0.2939074300000000  0.3552068100000000  0.4610328400000000   0.7060925700000000  0.6447931900000000  0.5389671600000000   0.0091348200000000  0.8981033800000000  0.5632802900000000   0.5056962199999999  0.8957749699999999  0.5752710700000000   0.8555787100000000  0.4303349300000000  0.6193149700000000   0.4992671600000000  0.2380404100000000  0.6970382800000000   0.9922551900000000  0.2195229100000000  0.7069830300000000   0.3083230000000000  0.5445296100000000  0.7065958900000000   0.6916770000000000  0.0445296100000000  0.7934041100000000   0.0077448100000000  0.7195229100000000  0.7930169700000000   0.5007328400000000  0.7380404100000000  0.8029617200000000   0.1444212900000000  0.9303349300000000  0.8806850300000000   0.4943037800000000  0.3957749700000000  0.9247289300000000   0.9908651800000000  0.3981033800000000  0.9367197100000000   0.2939074300000000  0.1447931900000000  0.9610328400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 285.079600     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     2 0.000 0.000 0.000