# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9d611c81-24f9-4f56-ba1c-da7dd67f1ab1/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 Sr(ScTe2)2 / Pnma (62) / materials id 18660](https://mdr.nims.go.jp/datasets/5fb147ee-3f2b-4251-a478-c978c13faf0c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  64</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.158900     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 = 298.158900     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 Sc Sr Te   1.0    13.0679207399999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.2034315099999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.1757859300000000 Sc Sr Te   8   4  16Direct   0.5535921800000000  0.2500000000000000  0.1115100000000000   0.4464078200000000  0.7500000000000000  0.8884900000000000   0.0535921800000000  0.2500000000000000  0.3884900000000000   0.9464078200000000  0.7500000000000000  0.6115100000000000   0.4158530400000000  0.7500000000000000  0.4071584500000000   0.5841469600000000  0.2500000000000000  0.5928415499999999   0.9158530400000000  0.7500000000000000  0.0928415500000000   0.0841469600000000  0.2500000000000000  0.9071584500000001   0.2387901400000000  0.2500000000000000  0.1744887700000000   0.7612098600000000  0.7500000000000000  0.8255112300000000   0.7387901400000000  0.2500000000000000  0.3255112300000000   0.2612098600000000  0.7500000000000000  0.6744887700000000   0.4064711000000000  0.7500000000000000  0.0746144100000000   0.5935289000000000  0.2500000000000000  0.9253855900000000   0.9064711000000000  0.7500000000000000  0.4253855900000000   0.0935289000000000  0.2500000000000000  0.5746144100000000   0.2025500900000000  0.7500000000000000  0.3437127000000000   0.7974499100000000  0.2500000000000000  0.6562873000000000   0.7025500900000000  0.7500000000000000  0.1562873000000000   0.2974499100000000  0.2500000000000000  0.8437127000000000   0.1265568900000000  0.7500000000000000  0.0334048700000000   0.8734431100000000  0.2500000000000000  0.9665951300000000   0.6265568900000000  0.7500000000000000  0.4665951300000000   0.3734431100000000  0.2500000000000000  0.5334048700000000   0.0310957100000000  0.7500000000000000  0.7863754000000001   0.9689042900000000  0.2500000000000000  0.2136246000000000   0.5310957100000000  0.7500000000000000  0.7136245999999999   0.4689042900000000  0.2500000000000000  0.2863754000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.158900     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     5     1 0.000 0.000 0.000