# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/206d58af-1be8-40d1-afc0-22cdfb049557/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 Al10ZnO16 / R3m (160) / materials id 760795](https://mdr.nims.go.jp/datasets/671ee583-4e4b-4874-a15d-4c7bf1628414)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  30</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   3</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  48</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/POSCAR-unitcell Al Zn O   1.0     5.6727612699999996    0.0000000000000000    0.0000000000000000    -2.8363806299999998    4.9127553700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   27.1587456799999991 Al Zn O  30   3  48Direct   0.6666666700000000  0.3333333300000000  0.3347904200000000   0.3333333300000000  0.6666666700000000  0.4748608400000000   0.8353370300000000  0.6706740700000000  0.4199138000000000   0.8353370300000000  0.1646629700000000  0.4199138000000000   0.1617284500000000  0.8382715500000000  0.5793107700000000   0.6666666700000000  0.3333333300000000  0.6441062799999999   0.6765430900000000  0.8382715500000000  0.5793107700000000   0.3293259300000000  0.1646629700000000  0.4199138000000000   0.1617284500000000  0.3234569100000000  0.5793107700000000   0.6666666700000000  0.3333333300000000  0.5233146400000002   0.3333333300000000  0.6666666700000000  0.6681237500000000   0.0000000000000000  0.0000000000000000  0.8081941699999999   0.5020037000000002  0.0040074000000000  0.7532471300000000   0.5020037000000002  0.4979963000000000  0.7532471300000000   0.8283951200000000  0.1716048800000000  0.9126441000000000   0.3333333300000000  0.6666666700000000  0.9774396100000000   0.3432097600000000  0.1716048800000000  0.9126441000000000   0.9959926000000000  0.4979963000000000  0.7532471300000000   0.8283951200000000  0.6567902400000001  0.9126441000000000   0.3333333300000000  0.6666666700000000  0.8566479700000000   0.0000000000000000  0.0000000000000000  0.0014570900000000   0.6666666700000000  0.3333333300000000  0.1415275000000000   0.1686703700000000  0.3373407400000000  0.0865804700000000   0.1686703700000000  0.8313296300000000  0.0865804700000000   0.4950617900000000  0.5049382100000002  0.2459774300000000   0.0000000000000000  0.0000000000000000  0.3107729400000000   0.0098764300000000  0.5049382100000002  0.2459774300000000   0.6626592600000001  0.8313296300000000  0.0865804700000000   0.4950617900000000  0.9901235700000000  0.2459774300000000   0.0000000000000000  0.0000000000000000  0.1899813100000000   0.3333333300000000  0.6666666700000000  0.3567617000000000   0.0000000000000000  0.0000000000000000  0.6900950299999999   0.6666666700000000  0.3333333300000000  0.0234283600000000   0.9585848800000000  0.4792924400000000  0.3781741800000000   0.5207075600000000  0.4792924400000000  0.3781741800000000   0.3333333300000000  0.6666666700000000  0.5437700200000000   0.1646468700000000  0.8353531300000000  0.4528308200000000   0.0000000000000000  0.0000000000000000  0.3775779300000000   0.6707062699999999  0.8353531300000000  0.4528308200000000   0.4871872600000000  0.9743745200000000  0.6239986900000001   0.1646468700000000  0.3292937300000000  0.4528308200000000   0.5207075600000000  0.0414151200000000  0.3781741800000000   0.3343028800000000  0.1671514400000000  0.5468896800000000   0.8328485600000000  0.6656971199999999  0.5468896800000000   0.8328485600000000  0.1671514400000000  0.5468896800000000   0.6666666700000000  0.3333333300000000  0.4574769300000000   0.0000000000000000  0.0000000000000000  0.6173116400000001   0.4871872600000000  0.5128127400000000  0.6239986900000001   0.0256254800000000  0.5128127400000000  0.6239986900000001   0.6252515400000001  0.8126257800000000  0.7115075100000000   0.1873742200000000  0.8126257800000000  0.7115075100000000   0.0000000000000000  0.0000000000000000  0.8771033600000000   0.8313135400000000  0.1686864600000000  0.7861641600000000   0.6666666700000000  0.3333333300000000  0.7109112600000000   0.3373729300000000  0.1686864600000000  0.7861641600000000   0.1538539300000000  0.3077078600000000  0.9573320300000000   0.8313135400000000  0.6626270700000000  0.7861641600000000   0.1873742200000000  0.3747484600000000  0.7115075100000000   0.0009695400000000  0.5004847700000000  0.8802230100000000   0.4995152300000000  0.9990304600000000  0.8802230100000000   0.4995152300000000  0.5004847700000000  0.8802230100000000   0.3333333300000000  0.6666666700000000  0.7908102600000000   0.6666666700000000  0.3333333300000000  0.9506449800000000   0.1538539300000000  0.8461460700000000  0.9573320300000000   0.6922921399999999  0.8461460700000000  0.9573320300000000   0.2919182100000000  0.1459591100000000  0.0448408500000000   0.8540408900000001  0.1459591100000000  0.0448408500000000   0.6666666700000000  0.3333333300000000  0.2104366900000000   0.4979802000000000  0.5020198000000000  0.1194974900000000   0.3333333300000000  0.6666666700000000  0.0442445900000000   0.0040396000000000  0.5020198000000000  0.1194974900000000   0.8205206000000000  0.6410411899999999  0.2906653600000000   0.4979802000000000  0.9959604000000000  0.1194974900000000   0.8540408900000001  0.7080817900000000  0.0448408500000000   0.6676362100000000  0.8338181000000000  0.2135563500000000   0.1661819000000000  0.3323637900000000  0.2135563500000000   0.1661819000000000  0.8338181000000000  0.2135563500000000   0.0000000000000000  0.0000000000000000  0.1241436000000000   0.3333333300000000  0.6666666700000000  0.2839783100000000   0.8205206000000000  0.1794794000000000  0.2906653600000000   0.3589588100000000  0.1794794000000000  0.2906653600000000vasp-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     4     1 0.000 0.000 0.000