# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/33165fae-80dd-4c38-ba9c-ed505a3bedf2/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 Ta2ZnO6 / Pbcn (60) / materials id 17765](https://mdr.nims.go.jp/datasets/da4e0aed-74cb-402d-9b15-24e15f11c6f2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</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>  32</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 Ta   1.0     4.7032896099999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.1107702099999983    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0651981700000004 O Zn Ta  24   4   8Direct   0.7620437200000000  0.7895554300000001  0.4255959100000000   0.2620437200000000  0.7104445699999999  0.5744040900000000   0.7379562800000000  0.7104445699999999  0.9255959100000000   0.2379562800000000  0.7895554300000001  0.0744040900000000   0.2379562800000000  0.2104445700000000  0.5744040900000000   0.7379562800000000  0.2895554300000000  0.4255959100000000   0.2620437200000000  0.2895554300000000  0.0744040900000000   0.7620437200000000  0.2104445700000000  0.9255959100000000   0.7699058300000000  0.8714034100000000  0.9008639300000000   0.2699058300000000  0.6285965900000000  0.0991360700000000   0.7300941700000000  0.6285965900000000  0.4008639300000000   0.2300941700000000  0.8714034100000000  0.5991360700000000   0.7807869900000000  0.4643977700000000  0.4268402400000000   0.2807869900000000  0.0356022300000000  0.5731597600000000   0.7192130100000000  0.0356022300000000  0.9268402400000000   0.2192130100000000  0.4643977700000000  0.0731597600000000   0.2192130100000000  0.5356022300000001  0.5731597600000000   0.7192130100000000  0.9643977700000000  0.4268402400000000   0.2807869900000000  0.9643977700000000  0.0731597600000000   0.7807869900000000  0.5356022300000001  0.9268402400000000   0.7699058300000000  0.1285965900000000  0.4008639300000000   0.2699058300000000  0.3714034100000000  0.5991360700000000   0.7300941700000000  0.3714034100000000  0.9008639300000000   0.2300941700000000  0.1285965900000000  0.0991360700000000   0.0000000000000000  0.1035690600000000  0.7500000000000000   0.5000000000000000  0.3964309400000000  0.2500000000000000   0.0000000000000000  0.8964309400000000  0.2500000000000000   0.5000000000000000  0.6035690600000000  0.7500000000000000   0.5000000000000000  0.9447378800000000  0.7500000000000000   0.0000000000000000  0.5552621200000001  0.2500000000000000   0.5000000000000000  0.0552621200000000  0.2500000000000000   0.0000000000000000  0.4447378800000000  0.7500000000000000   0.0000000000000000  0.2194325300000000  0.2500000000000000   0.5000000000000000  0.2805674700000000  0.7500000000000000   0.0000000000000000  0.7805674700000000  0.7500000000000000   0.5000000000000000  0.7194325300000000  0.2500000000000000vasp-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     1     4 0.000 0.000 0.000