# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3c4ed7d5-ba11-4e41-9134-d9434b8be59c/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 TbBS3 / Pna2_1 (33) / materials id 867286](https://mdr.nims.go.jp/datasets/b596c1e8-e722-449f-9991-19af455c9bcf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </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 = 414.198200     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 = 414.198200     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 Tb B S   1.0     7.1196671599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.0111619599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6096415099999994 Tb B S   4   4  12Direct   0.6198587500000000  0.0571444200000000  0.7154343900000000   0.1198587500000000  0.4428555800000000  0.7154343900000000   0.8801412500000000  0.5571444200000000  0.2154343900000000   0.3801412500000000  0.9428555800000000  0.2154343900000000   0.3563102100000000  0.3961483300000000  0.0483295400000000   0.6436897900000000  0.6038516700000001  0.5483295400000000   0.8563102100000000  0.1038516700000000  0.0483295400000000   0.1436897900000000  0.8961483300000000  0.5483295400000000   0.6774698200000000  0.8358082700000000  0.4150459900000000   0.7039562900000000  0.8637043799999999  0.0181623000000000   0.3225301800000000  0.1641917300000000  0.9150459900000000   0.2960437100000000  0.1362956200000000  0.5181623000000000   0.7960437100000000  0.3637043800000000  0.5181623000000000   0.4901489300000000  0.6222114400000001  0.7139267899999999   0.2039562900000000  0.6362956200000001  0.0181623000000000   0.9901489300000000  0.8777885599999999  0.7139267899999999   0.1774698200000000  0.6641917300000000  0.4150459900000000   0.8225301800000000  0.3358082700000000  0.9150459900000000   0.0098510700000000  0.1222114400000000  0.2139267900000000   0.5098510700000001  0.3777885600000000  0.2139267900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     3     2 0.000 0.000 0.000