# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/015fd877-0b6b-4869-89ab-97705bbbe2f2/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 YbTb2S4 / I-42d (122) / materials id 673682](https://mdr.nims.go.jp/datasets/fd469172-154a-45ae-a994-8e2b057300ba)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     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>   8</c><c>Yb</c><c>    173.04000000</c><c>      8.00000000</c><c>  PAW_PBE Yb_2 06Sep2000                </c></rc>    <rc><c>  32</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 = 336.295700     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 = 336.295700     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 Yb S   1.0     8.2206299099999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2206299099999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2108722499999995 Tb Yb S   8   4  16Direct   0.2500000000000000  0.6278494700000000  0.3750000000000000   0.3721505300000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.3721505300000000  0.3750000000000000   0.1278494700000000  0.2500000000000000  0.1250000000000000   0.7500000000000000  0.1278494700000000  0.8750000000000000   0.8721505300000000  0.7500000000000000  0.1250000000000000   0.2500000000000000  0.8721505300000000  0.8750000000000000   0.6278494700000000  0.7500000000000000  0.6250000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.6761034800000000  0.4254587800000000  0.6962402300000000   0.4254587800000000  0.1761034800000000  0.9462402300000000   0.3238965200000000  0.9254587800000000  0.5537597700000000   0.0745412200000000  0.3238965200000000  0.4462402300000000   0.4254587800000000  0.3238965200000000  0.3037597700000000   0.3238965200000000  0.5745412200000000  0.6962402300000000   0.0745412200000000  0.1761034800000000  0.8037597700000000   0.6761034800000000  0.0745412200000000  0.5537597700000000   0.1761034800000000  0.9254587800000000  0.1962402300000000   0.9254587800000000  0.6761034800000000  0.4462402300000000   0.8238965200000000  0.4254587800000000  0.0537597700000000   0.5745412200000000  0.8238965200000000  0.9462402300000000   0.9254587800000000  0.8238965200000000  0.8037597700000000   0.8238965200000000  0.0745412200000000  0.1962402300000000   0.5745412200000000  0.6761034800000000  0.3037597700000000   0.1761034800000000  0.5745412200000000  0.0537597700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     2 0.000 0.000 0.000