# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/15a83200-4ef8-4bde-bbfd-05184ac3298a/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 Na6MnTe4 / P6_3mc (186) / materials id 14782](https://mdr.nims.go.jp/datasets/52b17792-dfa9-413d-82ed-2e4197d9ae74)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>Mn</c><c>     54.93800000</c><c>     13.00000000</c><c>  PAW_PBE Mn_pv 02Aug2007               </c></rc>    <rc><c>  16</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 = 350.823200     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 Na Mn Te   1.0     9.9069518199999997    0.0000000000000000    0.0000000000000000    -4.9534759099999999    8.5796719499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3520489099999997 Na Mn Te  12   2   8Direct   0.2918028200000000  0.1459014200000000  0.4410624600000000   0.1459014200000000  0.8540985800000001  0.9410624600000000   0.1459014200000000  0.2918028200000000  0.9410624600000000   0.8540985800000001  0.7081971800000000  0.4410624600000000   0.8540985800000001  0.1459014200000000  0.4410624600000000   0.7081971800000000  0.8540985800000001  0.9410624600000000   0.0441359300000000  0.5220679600000000  0.6355110600000000   0.5220679600000000  0.4779320400000000  0.1355110600000000   0.5220679600000000  0.0441359300000000  0.1355110600000000   0.4779320400000000  0.9558640700000000  0.6355110600000000   0.4779320400000000  0.5220679600000000  0.6355110600000000   0.9558640700000000  0.4779320400000000  0.1355110600000000   0.6666666700000000  0.3333333300000000  0.7585752200000000   0.3333333300000000  0.6666666700000000  0.2585752200000000   0.6666666700000000  0.3333333300000000  0.4158977300000000   0.3333333300000000  0.6666666700000000  0.9158977300000000   0.3849248600000000  0.1924624200000000  0.8563688200000000   0.1924624200000000  0.8075375800000000  0.3563688200000000   0.1924624200000000  0.3849248600000000  0.3563688200000000   0.8075375800000000  0.6150751400000001  0.8563688200000000   0.8075375800000000  0.1924624200000000  0.8563688200000000   0.6150751400000001  0.8075375800000000  0.3563688200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 350.823200     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     3 0.000 0.000 0.000