# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/59aa4cbd-d7ac-47b6-9b10-962f8728bab3/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 Nb3Sb2Te5 / I-43m (217) / materials id 569571](https://mdr.nims.go.jp/datasets/3534eb40-e207-4c73-bd0b-26676175ce32)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   8</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  20</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 = 271.190400     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 Nb Sb Te   1.0     9.7816351600000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7816351600000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.7816351600000004 Nb Sb Te  12   8  20Direct   0.0000000000000000  0.0000000000000000  0.3427912700000000   0.5000000000000000  0.1572087300000000  0.5000000000000000   0.0000000000000000  0.3427912700000000  0.0000000000000000   0.6572087300000000  0.0000000000000000  0.0000000000000000   0.3427912700000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.6572087300000000   0.5000000000000000  0.5000000000000000  0.8427912700000000   0.0000000000000000  0.6572087300000000  0.0000000000000000   0.5000000000000000  0.8427912700000000  0.5000000000000000   0.1572087300000000  0.5000000000000000  0.5000000000000000   0.8427912700000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.1572087300000000   0.6663515700000000  0.3336484300000000  0.3336484300000000   0.6663515700000000  0.6663515700000000  0.6663515700000000   0.8336484300000000  0.1663515700000000  0.8336484300000000   0.8336484300000000  0.8336484300000000  0.1663515700000000   0.1663515700000000  0.8336484300000000  0.8336484300000000   0.1663515700000000  0.1663515700000000  0.1663515700000000   0.3336484300000000  0.6663515700000000  0.3336484300000000   0.3336484300000000  0.3336484300000000  0.6663515700000000   0.6626364900000000  0.3373635100000000  0.6626364900000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.8373635100000000  0.8373635100000000  0.8373635100000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.8373635100000000  0.1626364900000000  0.1626364900000000   0.6626364900000000  0.6626364900000000  0.3373635100000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.1626364900000000  0.8373635100000000  0.1626364900000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.3373635100000000  0.3373635100000000  0.3373635100000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.3373635100000000  0.6626364900000000  0.6626364900000000   0.1626364900000000  0.1626364900000000  0.8373635100000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 271.190400     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