# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d15c3879-ea58-4efa-9b98-4f99d5cd78af/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 BaLiBS3 / P2_1/c (14) / materials id 554076](https://mdr.nims.go.jp/datasets/ac4f3824-cd70-4bd8-be96-18ab26237a74)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 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>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ba Li B S   1.0     7.4919842499999998    0.0000000000000000    0.0223259200000000     0.0000000000000000    8.6273590500000008    0.0000000000000000    -3.7934430200000002    0.0000000000000000    7.7383005999999996 Ba Li B S   4   4   4  12Direct   0.3113568800000000  0.8682843099999999  0.6892115599999999   0.3113568800000000  0.6317156900000001  0.1892115600000000   0.6886431200000001  0.1317156900000000  0.3107884400000000   0.6886431200000001  0.3682843100000000  0.8107884400000001   0.8860379000000000  0.9243301500000000  0.7948645100000000   0.1139621000000000  0.4243301500000000  0.7051354900000000   0.8860379000000000  0.5756698499999999  0.2948645100000000   0.1139621000000000  0.0756698500000000  0.2051354900000000   0.2294864900000000  0.1583168500000000  0.9201549100000000   0.2294864900000000  0.3416831500000000  0.4201549100000000   0.7705135100000000  0.6583168500000001  0.5798450900000001   0.7705135100000000  0.8416831499999999  0.0798450900000000   0.6150916200000001  0.8295847700000000  0.5096842700000002   0.0128449100000000  0.1546919300000000  0.7092708900000000   0.9871550900000000  0.8453080700000000  0.2907291100000000   0.3849083800000000  0.1704152300000000  0.4903157300000000   0.9871550900000000  0.6546919300000000  0.7907291100000000   0.7122940600000001  0.0185828800000000  0.9530072400000000   0.2877059400000000  0.9814171200000000  0.0469927600000000   0.7122940600000001  0.4814171200000000  0.4530072400000000   0.6150916200000001  0.6704152299999999  0.0096842700000000   0.2877059400000000  0.5185828800000001  0.5469927600000000   0.3849083800000000  0.3295847700000000  0.9903157299999999   0.0128449100000000  0.3453080700000000  0.2092708900000000vasp-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     3     2     3 0.000 0.000 0.000