# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/83c9c64b-c211-44bb-816a-3fb6aac78978/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 NaTe3 / P-3c1 (165) / materials id 28478](https://mdr.nims.go.jp/datasets/9a50dcfb-52ad-4a82-b4db-ab709b60e28f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  36</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     8.8853612500000008    0.0000000000000000    0.0000000000000000    -4.4426806299999999    7.6949485600000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   21.7682570899999988 Na Te  12  36Direct   0.0000000000000000  0.0000000000000000  0.1244453800000000   0.0000000000000000  0.0000000000000000  0.3755546200000000   0.0000000000000000  0.0000000000000000  0.8755546200000000   0.0000000000000000  0.0000000000000000  0.6244453800000000   0.3333333300000000  0.6666666700000000  0.9586914300000000   0.6666666700000000  0.3333333300000000  0.5413085700000000   0.6666666700000000  0.3333333300000000  0.0413085700000000   0.3333333300000000  0.6666666700000000  0.4586914300000000   0.3333333300000000  0.6666666700000000  0.2081783200000000   0.6666666700000000  0.3333333300000000  0.2918216800000000   0.6666666700000000  0.3333333300000000  0.7918216800000000   0.3333333300000000  0.6666666700000000  0.7081783200000000   0.8033656100000000  0.6636913600000001  0.2070402800000000   0.3363086400000000  0.1396742400000000  0.2070402800000000   0.8603257600000001  0.1966343900000000  0.2070402800000000   0.1396742400000000  0.3363086400000000  0.2929597200000000   0.1966343900000000  0.8603257600000001  0.2929597200000000   0.6636913600000001  0.8033656100000000  0.2929597200000000   0.1966343900000000  0.3363086400000000  0.7929597200000000   0.6636913600000001  0.8603257600000001  0.7929597200000000   0.1396742400000000  0.8033656100000000  0.7929597200000000   0.8603257600000001  0.6636913600000001  0.7070402800000000   0.8033656100000000  0.1396742400000000  0.7070402800000000   0.3363086400000000  0.1966343900000000  0.7070402800000000   0.6692375200000000  0.8391919800000001  0.5407608100000000   0.1608080200000000  0.8300455400000000  0.5407608100000000   0.1699544600000000  0.3307624800000000  0.5407608100000000   0.8300455400000000  0.1608080200000000  0.9592391900000000   0.3307624800000000  0.1699544600000000  0.9592391900000000   0.8391919800000001  0.6692375200000000  0.9592391900000000   0.3307624800000000  0.1608080200000000  0.4592391900000000   0.8391919800000001  0.1699544600000000  0.4592391900000000   0.8300455400000000  0.6692375200000000  0.4592391900000000   0.1699544600000000  0.8391919800000001  0.0407608100000000   0.6692375200000000  0.8300455400000000  0.0407608100000000   0.1608080200000000  0.3307624800000000  0.0407608100000000   0.0059507900000000  0.5200939800000000  0.6226016200000000   0.4799060200000000  0.4858568100000000  0.6226016200000000   0.5141431900000000  0.9940492100000000  0.6226016200000000   0.4858568100000000  0.4799060200000000  0.8773983800000000   0.9940492100000000  0.5141431900000000  0.8773983800000000   0.5200939800000000  0.0059507900000000  0.8773983800000000   0.9940492100000000  0.4799060200000000  0.3773983800000000   0.5200939800000000  0.5141431900000000  0.3773983800000000   0.4858568100000000  0.0059507900000000  0.3773983800000000   0.5141431900000000  0.5200939800000000  0.1226016200000000   0.0059507900000000  0.4858568100000000  0.1226016200000000   0.4799060200000000  0.9940492100000000  0.1226016200000000vasp-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     3     1 0.000 0.000 0.000