# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/27f8747c-4077-4497-b392-3581f1428b9a/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 Na3SiTe3 / P2_1/c (14) / materials id 17291](https://mdr.nims.go.jp/datasets/934b9963-926e-4560-b53e-0de39a9043a3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</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 = 337.429300     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 = 337.429300     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 Na Si Te   1.0     8.8369649999999993    0.0000000000000000   -0.0208448700000000     0.0000000000000000   12.5960252300000004    0.0000000000000000    -4.5501584199999998    0.0000000000000000    7.6043409400000002 Na Si Te  12   4  12Direct   0.9659096600000000  0.7721989200000000  0.7105101100000000   0.0340903400000000  0.2721989200000000  0.7894898900000000   0.0340903400000000  0.2278010800000000  0.2894898900000000   0.9659096600000000  0.7278010800000000  0.2105101100000000   0.7223593100000000  0.4420503100000000  0.0254313400000000   0.2776406900000000  0.9420503099999999  0.4745686600000000   0.2776406900000000  0.5579496900000001  0.9745686600000000   0.7223593100000000  0.0579496900000000  0.5254313400000000   0.4957573000000000  0.8484551100000000  0.9848542400000000   0.5042427000000000  0.3484551100000000  0.5151457600000000   0.5042427000000000  0.1515448900000000  0.0151457600000000   0.4957573000000000  0.6515448900000000  0.4848542400000000   0.1462768700000000  0.9906843500000000  0.0314923700000000   0.8537231300000000  0.4906843500000000  0.4685076300000000   0.8537231300000000  0.0093156500000000  0.9685076300000000   0.1462768700000000  0.5093156500000000  0.5314923700000000   0.3355764400000000  0.3713261000000000  0.7553915300000000   0.6644235600000000  0.8713261000000000  0.7446084700000000   0.6644235600000000  0.6286739000000000  0.2446084700000000   0.3355764400000000  0.1286739000000000  0.2553915300000000   0.1431009700000000  0.4770577100000000  0.2499202700000000   0.8568990300000000  0.9770577100000000  0.2500797300000000   0.8568990300000000  0.5229422900000000  0.7500797299999999   0.1431009700000000  0.0229422900000000  0.7499202700000001   0.2535513000000000  0.6944813800000000  0.6394948600000000   0.7464487000000000  0.1944813800000000  0.8605051400000000   0.7464487000000000  0.3055186200000000  0.3605051400000000   0.2535513000000000  0.8055186200000000  0.1394948600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     3     2     3 0.000 0.000 0.000