# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/86448245-8ca7-4bf2-9b80-7fc19875bcb8/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 NaTe / Pbcn (60) / materials id 28353](https://mdr.nims.go.jp/datasets/780ed767-3171-4094-8645-03e9c053e74a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 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>  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/POSCAR-unitcell Na Te   1.0    15.7114531799999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9516504599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0002865300000003 Na Te  24  24Direct   0.1896613900000000  0.5156889099999999  0.7171339299999999   0.3103386100000000  0.9843110900000001  0.2171339300000000   0.8103386100000000  0.5156889099999999  0.7828660700000000   0.6896613899999999  0.9843110900000001  0.2828660700000000   0.8103386100000000  0.4843110900000000  0.2828660700000000   0.6896613899999999  0.0156889100000000  0.7828660700000000   0.1896613900000000  0.4843110900000000  0.2171339300000000   0.3103386100000000  0.0156889100000000  0.7171339299999999   0.0297037500000000  0.6807410899999999  0.9394379900000001   0.4702962500000000  0.8192589100000001  0.4394379900000000   0.9702962500000000  0.6807410899999999  0.5605620099999999   0.5297037499999999  0.8192589100000001  0.0605620100000000   0.9702962500000000  0.3192589100000000  0.0605620100000000   0.5297037499999999  0.1807410900000000  0.5605620099999999   0.0297037500000000  0.3192589100000000  0.4394379900000000   0.4702962500000000  0.1807410900000000  0.9394379900000001   0.3865846300000000  0.6725347900000000  0.7578368700000000   0.1134153700000000  0.8274652100000000  0.2578368700000000   0.6134153700000000  0.6725347900000000  0.7421631300000000   0.8865846300000000  0.8274652100000000  0.2421631300000000   0.6134153700000000  0.3274652100000000  0.2421631300000000   0.8865846300000000  0.1725347900000000  0.7421631300000000   0.3865846300000000  0.3274652100000000  0.2578368700000000   0.1134153700000000  0.1725347900000000  0.7578368700000000   0.5000000000000000  0.9284358100000000  0.7500000000000000   0.0000000000000000  0.5715641900000000  0.2500000000000000   0.5000000000000000  0.0715641900000000  0.2500000000000000   0.0000000000000000  0.4284358100000000  0.7500000000000000   0.7451551700000000  0.2481262500000000  0.5139229300000000   0.7548448300000000  0.2518737500000000  0.0139229300000000   0.2548448300000000  0.2481262500000000  0.9860770700000000   0.2451551700000000  0.2518737500000000  0.4860770700000000   0.2548448300000000  0.7518737500000000  0.4860770700000000   0.2451551700000000  0.7481262500000000  0.9860770700000000   0.7451551700000000  0.7518737500000000  0.0139229300000000   0.7548448300000000  0.7481262500000000  0.5139229300000000   0.8663756700000000  0.1393329600000000  0.3058027500000000   0.6336243300000000  0.3606670400000000  0.8058027500000000   0.1336243300000000  0.1393329600000000  0.1941972500000000   0.3663756700000000  0.3606670400000000  0.6941972500000000   0.1336243300000000  0.8606670400000000  0.6941972500000000   0.3663756700000000  0.6393329600000000  0.1941972500000000   0.8663756700000000  0.8606670400000000  0.8058027500000000   0.6336243300000000  0.6393329600000000  0.3058027500000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     1     2     2 0.000 0.000 0.000