# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/da1d4f26-d0ae-4e2d-82c8-3e5104d6d83d/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 Zn(CuO2)2 / I4_1/a (88) / materials id 752451](https://mdr.nims.go.jp/datasets/ed72a36a-2ed7-4dc8-842b-f2eacdddeaec)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  64</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Zn Cu O   1.0     5.3312408299999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.3312408299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4430591899999996 Zn Cu O   4   8  16Direct   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.0000000000000000  0.8750000000000000   0.5000000000000000  0.2500000000000000  0.6250000000000000   0.0000000000000000  0.2500000000000000  0.1250000000000000   0.2500000000000000  0.0000000000000000  0.8750000000000000   0.2500000000000000  0.5000000000000000  0.3750000000000000   0.0000000000000000  0.7500000000000000  0.1250000000000000   0.5000000000000000  0.7500000000000000  0.6250000000000000   0.7500000000000000  0.5000000000000000  0.3750000000000000   0.1645869200000000  0.7010926500000000  0.9560687500000000   0.6645869200000001  0.7010926500000000  0.7939312500000000   0.7989073500000000  0.1645869200000000  0.7060687500000000   0.2989073500000000  0.1645869200000000  0.0439312500000000   0.2010926500000000  0.8354130800000000  0.7060687500000000   0.7010926500000000  0.8354130800000000  0.0439312500000000   0.8354130800000000  0.2989073500000000  0.9560687500000000   0.3354130800000000  0.2989073500000000  0.7939312500000000   0.6645869200000001  0.2010926500000000  0.4560687500000000   0.1645869200000000  0.2010926500000000  0.2939312500000000   0.2989073500000000  0.6645869200000001  0.2060687500000000   0.7989073500000000  0.6645869200000001  0.5439312500000000   0.7010926500000000  0.3354130800000000  0.2060687500000000   0.2010926500000000  0.3354130800000000  0.5439312500000000   0.3354130800000000  0.7989073500000000  0.4560687500000000   0.8354130800000000  0.7989073500000000  0.2939312500000000vasp-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     2 0.000 0.000 0.000