# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b1fafdfd-ea17-4f57-832c-fa075ba901bb/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 Li2ZrO3 / C2/c (15) / materials id 4156](https://mdr.nims.go.jp/datasets/8cd3bcd9-1107-477d-86cf-0751f6d50779)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <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>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Li O Zr   1.0     5.3227019599999998    0.0000000000000000    0.0215875000000000     0.0000000000000000    9.0163519000000001    0.0000000000000000    -1.9886246200000000    0.0000000000000000    4.9770133100000002 Li O Zr   8  12   4Direct   0.5000000000000000  0.7570926700000000  0.7500000000000000   0.5000000000000000  0.2429073300000000  0.2500000000000000   0.5000000000000000  0.0758703400000000  0.7500000000000000   0.5000000000000000  0.9241296600000000  0.2500000000000000   0.0000000000000000  0.2570926700000000  0.7500000000000000   0.0000000000000000  0.7429073300000000  0.2500000000000000   0.0000000000000000  0.5758703400000000  0.7500000000000000   0.0000000000000000  0.4241296600000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.7681252500000000  0.0759513900000000  0.4899209100000000   0.7681252500000000  0.9240486100000000  0.9899209100000000   0.2318747500000000  0.9240486100000000  0.5100790900000001   0.2318747500000000  0.0759513900000000  0.0100790900000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.2681252500000000  0.5759513900000000  0.4899209100000000   0.2681252500000000  0.4240486100000000  0.9899209100000000   0.7318747500000000  0.4240486100000000  0.5100790900000001   0.7318747500000000  0.5759513900000000  0.0100790900000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.4086842700000000  0.7500000000000000   0.5000000000000000  0.5913157300000000  0.2500000000000000   0.0000000000000000  0.9086842700000000  0.7500000000000000   0.0000000000000000  0.0913157300000000  0.2500000000000000vasp-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     4     2     4 0.000 0.000 0.000