# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e9662078-67cc-4653-a685-9521c3b57fbc/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 GeS2 / I4_1/acd (142) / materials id 622213](https://mdr.nims.go.jp/datasets/4afd6c9c-2aaa-4d27-a03d-ab2d4f8260bc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  64</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 = 403.382200     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 Ge S   1.0    11.1068932900000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1068932900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.7874770799999986 Ge S  32  64Direct   0.1256832200000000  0.5917036400000000  0.1859054900000000   0.1256832200000000  0.9082963600000000  0.5640945100000000   0.9082963600000000  0.8743167800000000  0.4359054900000000   0.9082963600000000  0.6256832200000000  0.3140945100000000   0.5917036400000000  0.3743167800000000  0.4359054900000000   0.4082963600000000  0.8743167800000000  0.3140945100000000   0.4082963600000000  0.6256832200000000  0.4359054900000000   0.3743167800000000  0.0917036400000000  0.1859054900000000   0.8743167800000000  0.4082963600000000  0.1859054900000000   0.6256832200000000  0.9082963600000000  0.1859054900000000   0.8743167800000000  0.0917036400000000  0.5640945100000000   0.3743167800000000  0.4082963600000000  0.5640945100000000   0.0917036400000000  0.3743167800000000  0.3140945100000000   0.5917036400000000  0.1256832200000000  0.3140945100000000   0.0917036400000000  0.1256832200000000  0.4359054900000000   0.6256832200000000  0.5917036400000000  0.5640945100000000   0.6256832200000000  0.0917036400000000  0.6859054900000000   0.6256832200000000  0.4082963600000000  0.0640945100000000   0.4082963600000000  0.3743167800000000  0.9359054900000000   0.4082963600000000  0.1256832200000000  0.8140945100000000   0.0917036400000000  0.8743167800000000  0.9359054900000000   0.9082963600000000  0.3743167800000000  0.8140945100000000   0.9082963600000000  0.1256832200000000  0.9359054900000000   0.8743167800000000  0.5917036400000000  0.6859054900000000   0.3743167800000000  0.9082963600000000  0.6859054900000000   0.1256832200000000  0.4082963600000000  0.6859054900000000   0.3743167800000000  0.5917036400000000  0.0640945100000000   0.8743167800000000  0.9082963600000000  0.0640945100000000   0.5917036400000000  0.8743167800000000  0.8140945100000000   0.0917036400000000  0.6256832200000000  0.8140945100000000   0.5917036400000000  0.6256832200000000  0.9359054900000000   0.1256832200000000  0.0917036400000000  0.0640945100000000   0.7647404900000000  0.9653303500000000  0.4994424300000000   0.2905887900000000  0.7500000000000000  0.3750000000000000   0.5000000000000000  0.0000000000000000  0.6106491600000000   0.7094112100000001  0.2500000000000000  0.3750000000000000   0.9653303500000000  0.2647404900000000  0.2494424300000000   0.4653303500000000  0.2647404900000000  0.5005575700000000   0.7905887900000000  0.7500000000000000  0.3750000000000000   0.7500000000000000  0.7905887900000000  0.1250000000000000   0.5346696500000000  0.7647404900000000  0.2494424300000000   0.2094112100000000  0.2500000000000000  0.3750000000000000   0.0000000000000000  0.0000000000000000  0.1393508400000000   0.7352595100000000  0.0346696500000000  0.2505575700000000   0.5000000000000000  0.5000000000000000  0.3606491600000000   0.2352595100000000  0.0346696500000000  0.4994424300000000   0.0000000000000000  0.5000000000000000  0.6106491600000000   0.5000000000000000  0.5000000000000000  0.1393508400000000   0.0000000000000000  0.5000000000000000  0.3893508400000000   0.7647404900000000  0.5346696500000000  0.2505575700000000   0.4653303500000000  0.2352595100000000  0.2494424300000000   0.0346696500000000  0.7647404900000000  0.5005575700000000   0.7500000000000000  0.2905887900000000  0.1250000000000000   0.5000000000000000  0.0000000000000000  0.3893508400000000   0.7352595100000000  0.4653303500000000  0.4994424300000000   0.0346696500000000  0.7352595100000000  0.2494424300000000   0.9653303500000000  0.2352595100000000  0.5005575700000000   0.2647404900000000  0.5346696500000000  0.4994424300000000   0.7500000000000000  0.2094112100000000  0.6250000000000000   0.0000000000000000  0.0000000000000000  0.3606491600000000   0.2647404900000000  0.9653303500000000  0.2505575700000000   0.2352595100000000  0.4653303500000000  0.2505575700000000   0.5346696500000000  0.7352595100000000  0.5005575700000000   0.7500000000000000  0.7094112100000001  0.6250000000000000   0.2647404900000000  0.4653303500000000  0.9994424300000000   0.7905887900000000  0.2500000000000000  0.8750000000000000   0.0000000000000000  0.5000000000000000  0.1106491600000000   0.2094112100000000  0.7500000000000000  0.8750000000000000   0.4653303500000000  0.7647404900000000  0.7494424300000000   0.9653303500000000  0.7647404900000000  0.0005575700000000   0.2905887900000000  0.2500000000000000  0.8750000000000000   0.2500000000000000  0.2905887900000000  0.6250000000000000   0.0346696500000000  0.2647404900000000  0.7494424300000000   0.7094112100000001  0.7500000000000000  0.8750000000000000   0.5000000000000000  0.5000000000000000  0.6393508400000000   0.2352595100000000  0.5346696500000000  0.7505575700000000   0.0000000000000000  0.0000000000000000  0.8606491600000000   0.7352595100000000  0.5346696500000000  0.9994424300000000   0.5000000000000000  0.0000000000000000  0.1106491600000000   0.0000000000000000  0.0000000000000000  0.6393508400000000   0.5000000000000000  0.0000000000000000  0.8893508400000000   0.2647404900000000  0.0346696500000000  0.7505575700000000   0.9653303500000000  0.7352595100000000  0.7494424300000000   0.5346696500000000  0.2647404900000000  0.0005575700000000   0.2500000000000000  0.7905887900000000  0.6250000000000000   0.0000000000000000  0.5000000000000000  0.8893508400000000   0.2352595100000000  0.9653303500000000  0.9994424300000000   0.5346696500000000  0.2352595100000000  0.7494424300000000   0.4653303500000000  0.7352595100000000  0.0005575700000000   0.7647404900000000  0.0346696500000000  0.9994424300000000   0.2500000000000000  0.7094112100000001  0.1250000000000000   0.5000000000000000  0.5000000000000000  0.8606491600000000   0.7647404900000000  0.4653303500000000  0.7505575700000000   0.7352595100000000  0.9653303500000000  0.7505575700000000   0.0346696500000000  0.2352595100000000  0.0005575700000000   0.2500000000000000  0.2094112100000000  0.1250000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     1 0.000 0.000 0.000