# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c9a1782b-ad7a-47a1-bc50-b48d41409e31/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 Na3CuO3 / P4_2/mnm (136) / materials id 761827](https://mdr.nims.go.jp/datasets/2a2d77eb-d2f2-4c8e-b3ed-0092fd999f52)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  36</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     9.1393719900000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.1393719900000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.4336738999999996 Na Cu O  12   4  12Direct   0.6295920300000000  0.8741492300000000  0.5000000000000000   0.6258507700000000  0.1295920300000000  0.0000000000000000   0.6489128300000000  0.6489128300000000  0.0000000000000000   0.8510871700000000  0.1489128300000000  0.5000000000000000   0.8741492300000000  0.6295920300000000  0.5000000000000000   0.8704079700000000  0.3741492300000000  0.0000000000000000   0.1295920300000000  0.6258507700000000  0.0000000000000000   0.1258507700000000  0.3704079700000000  0.5000000000000000   0.1489128300000000  0.8510871700000000  0.5000000000000000   0.3510871700000000  0.3510871700000000  0.0000000000000000   0.3741492300000000  0.8704079700000000  0.0000000000000000   0.3704079700000000  0.1258507700000000  0.5000000000000000   0.6095245899999999  0.3904754100000000  0.5000000000000000   0.8904754100000000  0.8904754100000000  0.0000000000000000   0.1095245900000000  0.1095245900000000  0.0000000000000000   0.3904754100000000  0.6095245899999999  0.5000000000000000   0.5947051400000001  0.5947051400000001  0.5000000000000000   0.6057083599999999  0.1912619000000000  0.5000000000000000   0.6912619000000000  0.8942916400000001  0.0000000000000000   0.8087381000000000  0.3942916400000000  0.5000000000000000   0.8942916400000001  0.6912619000000000  0.0000000000000000   0.9052948600000000  0.0947051400000000  0.0000000000000000   0.0947051400000000  0.9052948600000000  0.0000000000000000   0.1057083600000000  0.3087381000000000  0.0000000000000000   0.1912619000000000  0.6057083599999999  0.5000000000000000   0.3087381000000000  0.1057083600000000  0.0000000000000000   0.3942916400000000  0.8087381000000000  0.5000000000000000   0.4052948600000000  0.4052948600000000  0.5000000000000000vasp-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     2     2     5 0.000 0.000 0.000