# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bb123c33-3afd-4d14-b547-9e9327170f5a/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 Li10Zn4O9 / P4_2/nmc (137) / materials id 3297](https://mdr.nims.go.jp/datasets/3442f9a7-af5e-4dba-bcf0-1a444733a5a2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  60</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  54</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li O Zn   1.0     9.6666401499999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.6666401499999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.6361188599999998 Li O Zn  20  18   8Direct   0.1878980600000000  0.6435395699999999  0.2902939900000000   0.8121019400000000  0.3564604300000000  0.2902939900000000   0.1435395700000000  0.3121019400000000  0.7902939900000000   0.8564604300000001  0.6878980600000000  0.7902939900000000   0.6435395699999999  0.1878980600000000  0.7097060100000000   0.3121019400000000  0.1435395700000000  0.2097060100000000   0.6878980600000000  0.8564604300000001  0.2097060100000000   0.3564604300000000  0.8121019400000000  0.7097060100000000   0.3564604300000000  0.1878980600000000  0.7097060100000000   0.6435395699999999  0.8121019400000000  0.7097060100000000   0.8564604300000001  0.3121019400000000  0.7902939900000000   0.1878980600000000  0.3564604300000000  0.2902939900000000   0.8121019400000000  0.6435395699999999  0.2902939900000000   0.1435395700000000  0.6878980600000000  0.7902939900000000   0.5000000000000000  0.0000000000000000  0.1681474700000000   0.5000000000000000  0.0000000000000000  0.6681474700000001   0.0000000000000000  0.5000000000000000  0.3318525300000000   0.0000000000000000  0.5000000000000000  0.8318525300000000   0.6878980600000000  0.1435395700000000  0.2097060100000000   0.3121019400000000  0.8564604300000001  0.2097060100000000   0.1736747000000000  0.1736747000000000  0.5000000000000000   0.6736747000000001  0.3263253000000000  0.0000000000000000   0.1736747000000000  0.8263253000000000  0.5000000000000000   0.6736747000000001  0.6736747000000001  0.0000000000000000   0.3263253000000000  0.3263253000000000  0.0000000000000000   0.8263253000000000  0.1736747000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.6572287800000001  0.0710175100000000   0.0000000000000000  0.3427712200000000  0.0710175100000000   0.1572287800000000  0.5000000000000000  0.5710175100000000   0.8427712199999999  0.5000000000000000  0.5710175100000000   0.6572287800000001  0.0000000000000000  0.9289824900000000   0.5000000000000000  0.1572287800000000  0.4289824900000000   0.5000000000000000  0.8427712199999999  0.4289824900000000   0.3427712200000000  0.0000000000000000  0.9289824900000000   0.3263253000000000  0.6736747000000001  0.0000000000000000   0.8263253000000000  0.8263253000000000  0.5000000000000000   0.5000000000000000  0.6617342900000001  0.2308419200000000   0.5000000000000000  0.3382657100000000  0.2308419200000000   0.1617342900000000  0.0000000000000000  0.7308419200000000   0.8382657099999999  0.0000000000000000  0.7308419200000000   0.6617342900000001  0.5000000000000000  0.7691580800000000   0.0000000000000000  0.1617342900000000  0.2691580800000000   0.0000000000000000  0.8382657099999999  0.2691580800000000   0.3382657100000000  0.5000000000000000  0.7691580800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     2     2     4 0.000 0.000 0.000