# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1661e64d-4331-466e-bdcf-985788477bff/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 Na3CuO2 / Ibam (72) / materials id 754352](https://mdr.nims.go.jp/datasets/5be65c3b-0c05-444f-b8f0-77baa8515fe2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  32</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     5.2639173699999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4199708399999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9075043200000001 Na Cu O  12   4   8Direct   0.0000000000000000  0.7623047199999999  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.7623047199999999  0.7500000000000000   0.5000000000000000  0.7376952800000001  0.2500000000000000   0.5000000000000000  0.7376952800000001  0.7500000000000000   0.5000000000000000  0.2623047200000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.2623047200000000  0.2500000000000000   0.0000000000000000  0.2376952800000000  0.7500000000000000   0.0000000000000000  0.2376952800000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2490039600000000  0.6252712700000000  0.0000000000000000   0.7509960400000000  0.6252712700000000  0.5000000000000000   0.7490039600000000  0.8747287300000000  0.0000000000000000   0.2509960400000000  0.8747287300000000  0.5000000000000000   0.7490039600000000  0.1252712700000000  0.5000000000000000   0.2509960400000000  0.1252712700000000  0.0000000000000000   0.2490039600000000  0.3747287300000000  0.5000000000000000   0.7509960400000000  0.3747287300000000  0.0000000000000000vasp-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     2     3 0.000 0.000 0.000