# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e6630be6-8a31-4e4f-a787-2bb8484c0ffb/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 Ba(ScTe2)2 / Pnma (62) / materials id 17501](https://mdr.nims.go.jp/datasets/2b5836c6-1b76-41db-ad14-a7b8bf211666)

## 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>  64</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 289.458000     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 = 289.458000     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 Te Ba   1.0    13.2231720199999998   -0.0000000000000000    0.0000000000000000    -0.0000000000000000    4.2602010699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.4149386899999996 Sc Te Ba   8  16   4Direct   0.0564968300000000  0.2500000000000000  0.1096527800000000   0.9435031700000001  0.7500000000000000  0.8903472200000000   0.5564968299999999  0.2500000000000000  0.3903472200000000   0.4435031700000000  0.7500000000000000  0.6096527800000000   0.9203680800000000  0.7500000000000000  0.4041865500000000   0.0796319200000000  0.2500000000000000  0.5958134500000001   0.4203680800000000  0.7500000000000000  0.0958134500000000   0.5796319200000000  0.2500000000000000  0.9041865500000000   0.5276679900000000  0.7500000000000000  0.7847038700000000   0.4723320100000000  0.2500000000000000  0.2152961300000000   0.0276679900000000  0.7500000000000000  0.7152961300000000   0.9723320100000000  0.2500000000000000  0.2847038700000000   0.9122066200000000  0.7500000000000000  0.0747551900000000   0.0877933800000000  0.2500000000000000  0.9252448100000000   0.4122066200000000  0.7500000000000000  0.4252448100000000   0.5877933799999999  0.2500000000000000  0.5747551900000001   0.7039680800000000  0.7500000000000000  0.3516357800000000   0.2960319200000000  0.2500000000000000  0.6483642199999999   0.2039680800000000  0.7500000000000000  0.1483642200000000   0.7960319200000000  0.2500000000000000  0.8516357800000001   0.6237716400000000  0.7500000000000000  0.0265104000000000   0.3762283600000000  0.2500000000000000  0.9734896000000000   0.1237716400000000  0.7500000000000000  0.4734896000000000   0.8762283600000000  0.2500000000000000  0.5265104000000000   0.7381044100000000  0.2500000000000000  0.1727900700000000   0.2618955900000000  0.7500000000000000  0.8272099300000000   0.2381044100000000  0.2500000000000000  0.3272099300000000   0.7618955900000000  0.7500000000000000  0.6727900700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 289.458000     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     1     5     1 0.000 0.000 0.000