# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7efa1774-ac87-48ca-8236-b158e0dbacdb/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 Ba4NaCu(CO5)2 / I-42m (121) / materials id 6841](https://mdr.nims.go.jp/datasets/b455f144-6b14-485b-a71b-c484eb6a7e40)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</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>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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/POSCAR-unitcell C O Na Cu Ba   1.0     5.8085858699999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.8085858699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.4142119799999993 C O Na Cu Ba   4  20   2   2   8Direct   0.0000000000000000  0.0000000000000000  0.2330428000000000   0.5000000000000000  0.5000000000000000  0.2669572000000000   0.5000000000000000  0.5000000000000000  0.7330428000000000   0.0000000000000000  0.0000000000000000  0.7669572000000000   0.3619645300000000  0.3619645300000000  0.2267018500000000   0.1380354700000000  0.8619645300000001  0.2732981500000000   0.5000000000000000  0.5000000000000000  0.3517911000000000   0.0000000000000000  0.0000000000000000  0.1482089000000000   0.8619645300000001  0.1380354700000000  0.2732981500000000   0.6380354699999999  0.6380354699999999  0.2267018500000000   0.2236771200000000  0.2236771200000000  0.4973794000000000   0.7236771200000001  0.2763228800000000  0.0026206000000000   0.2763228800000000  0.7236771200000001  0.0026206000000000   0.7763228799999999  0.7763228799999999  0.4973794000000000   0.8619645300000001  0.8619645300000001  0.7267018500000000   0.6380354699999999  0.3619645300000000  0.7732981500000000   0.0000000000000000  0.0000000000000000  0.8517911000000000   0.5000000000000000  0.5000000000000000  0.6482089000000000   0.3619645300000000  0.6380354699999999  0.7732981500000000   0.1380354700000000  0.1380354700000000  0.7267018500000000   0.7236771200000001  0.7236771200000001  0.9973794000000000   0.2236771200000000  0.7763228799999999  0.5026206000000000   0.7763228799999999  0.2236771200000000  0.5026206000000000   0.2763228800000000  0.2763228800000000  0.9973794000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.1174165100000000   0.5000000000000000  0.0000000000000000  0.3825834900000000   0.0000000000000000  0.5000000000000000  0.3825834900000000   0.0000000000000000  0.5000000000000000  0.1174165100000000   0.0000000000000000  0.5000000000000000  0.6174165100000000   0.0000000000000000  0.5000000000000000  0.8825834900000000   0.5000000000000000  0.0000000000000000  0.8825834900000000   0.5000000000000000  0.0000000000000000  0.6174165100000000vasp-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     1 0.000 0.000 0.000