# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f7f94c14-2d77-4083-ba43-ef36cf7c0464/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 ZnTeO3 / Pbca (61) / materials id 16819](https://mdr.nims.go.jp/datasets/dc730e40-fa44-47d7-9e44-7977db394b35)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </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 = 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/POSCAR-unitcell O Zn Te   1.0     6.2843752000000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.2949065500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2925478699999999 O Zn Te  24   8   8Direct   0.5307419700000000  0.0867727700000000  0.3445745500000000   0.0307419700000000  0.4132272300000000  0.6554254500000001   0.9692580300000000  0.9132272299999999  0.8445745500000000   0.4692580300000000  0.5867727700000001  0.1554254500000000   0.4692580300000000  0.9132272299999999  0.6554254500000001   0.9692580300000000  0.5867727700000001  0.3445745500000000   0.0307419700000000  0.0867727700000000  0.1554254500000000   0.5307419700000000  0.4132272300000000  0.8445745500000000   0.6509090900000001  0.4326963900000000  0.4559047300000000   0.1509090900000000  0.0673036100000000  0.5440952700000000   0.8490909100000000  0.5673036100000000  0.9559047300000000   0.3490909100000000  0.9326963900000000  0.0440952700000000   0.3490909100000000  0.5673036100000000  0.5440952700000000   0.8490909100000000  0.9326963900000000  0.4559047300000000   0.1509090900000000  0.4326963900000000  0.0440952700000000   0.6509090900000001  0.0673036100000000  0.9559047300000000   0.7987379000000000  0.2238584300000000  0.5324440800000000   0.2987379000000000  0.2761415700000000  0.4675559200000000   0.7012621000000000  0.7761415700000001  0.0324440800000000   0.2012621000000000  0.7238584299999999  0.9675559200000000   0.2012621000000000  0.7761415700000001  0.4675559200000000   0.7012621000000000  0.7238584299999999  0.5324440800000000   0.2987379000000000  0.2238584300000000  0.9675559200000000   0.7987379000000000  0.2761415700000000  0.0324440800000000   0.8761143100000000  0.4102803400000000  0.8902605700000000   0.3761143100000000  0.0897196600000000  0.1097394300000000   0.6238856900000000  0.5897196600000000  0.3902605700000000   0.1238856900000000  0.9102803400000000  0.6097394300000001   0.1238856900000000  0.5897196600000000  0.1097394300000000   0.6238856900000000  0.9102803400000000  0.8902605700000000   0.3761143100000000  0.4102803400000000  0.6097394300000001   0.8761143100000000  0.0897196600000000  0.3902605700000000   0.9112996700000000  0.1448833200000000  0.9337911200000000   0.4112996700000000  0.3551166800000000  0.0662088800000000   0.5887003300000000  0.8551166800000000  0.4337911200000000   0.0887003300000000  0.6448833199999999  0.5662088800000000   0.0887003300000000  0.8551166800000000  0.0662088800000000   0.5887003300000000  0.6448833199999999  0.9337911200000000   0.4112996700000000  0.1448833200000000  0.5662088800000000   0.9112996700000000  0.3551166800000000  0.4337911200000000vasp-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     3     2     3 0.000 0.000 0.000