# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d013b167-7b24-4d4f-955b-53b6152349fb/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 Na2TeO3 / P2_1/c (14) / materials id 541619](https://mdr.nims.go.jp/datasets/47ac43ad-cf3c-4333-9136-021c2c04e07e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <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>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Te Na O   1.0     4.9117106699999997    0.0000000000000000   -0.0170644200000000     0.0000000000000000   10.2335893799999997    0.0000000000000000    -0.1785210200000000    0.0000000000000000    6.7983231499999999 Te Na O   4   8  12Direct   0.2603208800000000  0.9175422500000000  0.6580991199999999   0.7396791200000000  0.4175422500000000  0.8419008800000000   0.7396791200000000  0.0824577500000000  0.3419008800000000   0.2603208800000000  0.5824577500000000  0.1580991200000000   0.2470176900000000  0.5857837900000000  0.6358403500000001   0.7529823099999999  0.0857837900000000  0.8641596499999999   0.7529823099999999  0.4142162100000000  0.3641596500000000   0.2470176900000000  0.9142162100000000  0.1358403500000000   0.7450239599999999  0.7522994600000000  0.8956321400000000   0.2549760400000000  0.2522994600000000  0.6043678600000000   0.2549760400000000  0.2477005400000000  0.1043678600000000   0.7450239599999999  0.7477005400000001  0.3956321400000000   0.2331569600000000  0.7813977700000000  0.8488581200000000   0.7668430400000000  0.2813977700000000  0.6511418800000000   0.7668430400000000  0.2186022300000000  0.1511418800000000   0.2331569600000000  0.7186022300000000  0.3488581200000000   0.7537744000000000  0.5615296400000001  0.6667224400000000   0.2462256000000000  0.0615296400000000  0.8332775600000000   0.2462256000000000  0.4384703600000000  0.3332775600000000   0.7537744000000000  0.9384703599999999  0.1667224400000000   0.6463057600000000  0.9071710800000000  0.6406227099999999   0.3536942400000000  0.4071710800000000  0.8593772900000000   0.3536942400000000  0.0928289200000000  0.3593772900000000   0.6463057600000000  0.5928289200000000  0.1406227100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4     2     3 0.000 0.000 0.000