# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/005fbf78-08cb-4ea1-8310-9d09f8ed7be7/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 Na4Cu6O5 / P-62c (190) / materials id 762063](https://mdr.nims.go.jp/datasets/91c664b4-e6a7-4e5a-b70b-67a3cc48acbe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  48</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  40</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 Na Cu O   1.0     7.6562943800000003    0.0000000000000000    0.0000000000000000    -3.8281471900000001    6.6305454299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8985896300000000 Na Cu O   8  12  10Direct   0.7228691500000000  0.1220714300000000  0.2500000000000000   0.3992022700000000  0.2771308500000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8779285700000000  0.6007977300000000  0.2500000000000000   0.1220714300000000  0.7228691500000000  0.7500000000000000   0.2771308500000000  0.3992022700000000  0.7500000000000000   0.6007977300000000  0.8779285700000000  0.7500000000000000   0.4555407900000000  0.1704142700000000  0.9102089600000000   0.4555407900000000  0.1704142700000000  0.5897910399999999   0.8295857300000000  0.2851265200000000  0.9102089600000000   0.8295857300000000  0.2851265200000000  0.5897910399999999   0.7148734800000001  0.5444592100000001  0.5897910399999999   0.7148734800000001  0.5444592100000001  0.9102089600000000   0.1704142700000000  0.4555407900000000  0.0897910400000000   0.1704142700000000  0.4555407900000000  0.4102089600000000   0.2851265200000000  0.8295857300000000  0.0897910400000000   0.2851265200000000  0.8295857300000000  0.4102089600000000   0.5444592100000001  0.7148734800000001  0.0897910400000000   0.5444592100000001  0.7148734800000001  0.4102089600000000   0.2588711600000000  0.0643681900000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.4417232500000000   0.6666666700000000  0.3333333300000000  0.0582767500000000   0.9356318100000000  0.1945029600000000  0.7500000000000000   0.0643681900000000  0.2588711600000000  0.2500000000000000   0.8054970400000000  0.7411288400000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.5582767500000000   0.3333333300000000  0.6666666700000000  0.9417232500000000   0.1945029600000000  0.9356318100000000  0.2500000000000000   0.7411288400000000  0.8054970400000000  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     3     3     2 0.000 0.000 0.000