# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/012636ac-08e6-4ce3-894c-37ea06eaaa66/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 Na2Mg(CO3)2 / R-3 (148) / materials id 6026](https://mdr.nims.go.jp/datasets/a460d287-fed1-488a-a59e-a4bf716044c7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</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>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 Mg   1.0     4.9523008500000003    0.0000000300000000    0.0000000000000000    -2.4761504599999999    4.2888183199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.2663906699999998 C O Na Mg   6  18   6   3Direct   0.3333333300000000  0.6666666700000000  0.2571015200000000   0.3333333300000000  0.6666666700000000  0.0762318100000000   0.0000000000000000  0.0000000000000000  0.5904348500000001   0.0000000000000000  0.0000000000000000  0.4095651500000000   0.6666666700000000  0.3333333300000000  0.9237681900000000   0.6666666700000000  0.3333333300000000  0.7428984800000000   0.2585542900000000  0.3759839300000000  0.0775217700000000   0.1174296300000000  0.7414457100000000  0.0775217700000000   0.6240160699999999  0.8825703700000000  0.0775217700000000   0.4081123700000000  0.9573494100000000  0.2558115700000000   0.0426505900000000  0.4507629600000000  0.2558115700000000   0.5492370400000000  0.5918876300000000  0.2558115700000000   0.9252209600000000  0.7093172599999999  0.4108551000000000   0.7840962900000000  0.0747790400000000  0.4108551000000000   0.2906827400000000  0.2159037100000000  0.4108551000000000   0.0747790400000000  0.2906827400000000  0.5891449000000000   0.7093172599999999  0.7840962900000000  0.5891449000000000   0.2159037100000000  0.9252209600000000  0.5891449000000000   0.5918876300000000  0.0426505900000000  0.7441884300000000   0.4507629600000000  0.4081123700000000  0.7441884300000000   0.9573494100000000  0.5492370400000000  0.7441884300000000   0.7414457100000000  0.6240160699999999  0.9224782300000000   0.3759839300000000  0.1174296300000000  0.9224782300000000   0.8825703700000000  0.2585542900000000  0.9224782300000000   0.0000000000000000  0.0000000000000000  0.1994444500000000   0.6666666700000000  0.3333333300000000  0.1338888800000000   0.6666666700000000  0.3333333300000000  0.5327777899999999   0.3333333300000000  0.6666666700000000  0.4672222100000000   0.3333333300000000  0.6666666700000000  0.8661111200000000   0.0000000000000000  0.0000000000000000  0.8005555500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     5     5     1 0.000 0.000 0.000