# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f805ef16-8e57-46ab-a49d-f4de7df3c17d/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 BaLi(BS2)3 / Cc (9) / materials id 557892](https://mdr.nims.go.jp/datasets/d676468e-893e-45d8-b4a7-99ac9403f79f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li B S   1.0    15.0475549900000001    0.0000000000000000    0.0637389300000000     0.0000000000000000    8.7957456799999996    0.0000000000000000    -3.8333943300000000    0.0000000000000000    7.2513423000000001 Ba Li B S   4   4  12  24Direct   0.2402057500000000  0.3787558800000000  0.9734550199999999   0.2402057500000000  0.6212441200000001  0.4734550200000000   0.7402057500000000  0.8787558800000000  0.9734550199999999   0.7402057500000000  0.1212441200000000  0.4734550200000000   0.8981997900000001  0.3977159400000000  0.9294639800000000   0.8981997900000001  0.6022840600000000  0.4294639800000000   0.3981997900000000  0.8977159400000000  0.9294639800000000   0.3981997900000000  0.1022840600000000  0.4294639800000000   0.7020731700000000  0.5420878800000000  0.5490436300000000   0.7020731700000000  0.4579121200000000  0.0490436300000000   0.4808210100000000  0.5012879500000000  0.4482489600000000   0.4808210100000000  0.4987120500000000  0.9482489600000000   0.0703004400000000  0.3170857200000000  0.5228761100000000   0.0703004400000000  0.6829142800000000  0.0228761100000000   0.2020731700000000  0.0420878800000000  0.5490436300000000   0.2020731700000000  0.9579121200000000  0.0490436300000000   0.9808210100000000  0.0012879500000000  0.4482489600000000   0.9808210100000000  0.9987120500000000  0.9482489600000000   0.5703004400000000  0.8170857200000000  0.5228761100000000   0.5703004400000000  0.1829142800000000  0.0228761100000000   0.0711552600000000  0.4883219200000000  0.0822691200000000   0.9563302800000000  0.2045376400000000  0.4357762800000000   0.6007323700000000  0.5894281299999999  0.0081697100000000   0.1936286700000000  0.7515265200000000  0.0639332100000000   0.8180432900000000  0.4609476500000000  0.5860601900000000   0.0711552600000000  0.5116780800000000  0.5822691200000000   0.1936286700000000  0.2484734800000000  0.5639332100000001   0.6007323700000000  0.4105718700000000  0.5081697100000000   0.3759099300000000  0.3821229500000000  0.4042037800000000   0.3759099300000000  0.6178770499999999  0.9042037800000000   0.8180432900000000  0.5390523500000000  0.0860601900000000   0.9563302800000000  0.7954623600000000  0.9357762800000000   0.5711552600000001  0.9883219200000000  0.0822691200000000   0.4563302800000000  0.7045376400000001  0.4357762800000000   0.1007323700000000  0.0894281300000000  0.0081697100000000   0.6936286700000001  0.2515265200000000  0.0639332100000000   0.3180432900000000  0.9609476500000000  0.5860601900000000   0.5711552600000001  0.0116780800000000  0.5822691200000000   0.6936286700000001  0.7484734800000000  0.5639332100000001   0.1007323700000000  0.9105718700000001  0.5081697100000000   0.8759099299999999  0.8821229500000000  0.4042037800000000   0.8759099299999999  0.1178770500000000  0.9042037800000000   0.3180432900000000  0.0390523500000000  0.0860601900000000   0.4563302800000000  0.2954623600000000  0.9357762800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     1     2     3 0.000 0.000 0.000