# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d6828604-863d-4484-8971-ab393ae98c9a/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 K2Mg(CO3)2 / R-3m (166) / materials id 8127](https://mdr.nims.go.jp/datasets/71d259f8-e305-4c87-bb5f-bc95ed7bfdd6)

## 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>  12</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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 Mg K   1.0     5.1771320899999997    0.0000000000000000    0.0000000000000000    -2.5885660399999999    4.4835279000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.3334806899999982 C O Mg K   6  18   3   6Direct   0.3333333300000000  0.6666666700000000  0.0700716600000000   0.3333333300000000  0.6666666700000000  0.2632616700000000   0.0000000000000000  0.0000000000000000  0.4034050000000000   0.0000000000000000  0.0000000000000000  0.5965950000000000   0.6666666700000000  0.3333333300000000  0.7367383300000000   0.6666666700000000  0.3333333300000000  0.9299283400000000   0.0441523000000000  0.5220761500000000  0.2619557000000000   0.4779238500000000  0.5220761500000000  0.2619557000000000   0.4779238500000000  0.9558477000000000  0.2619557000000000   0.1887428100000000  0.3774856300000000  0.0713776300000000   0.1887428100000000  0.8112571900000000  0.0713776300000000   0.6225143700000000  0.8112571900000000  0.0713776300000000   0.7108189600000000  0.8554094800000001  0.5952890399999999   0.1445905200000000  0.8554094800000001  0.5952890399999999   0.1445905200000000  0.2891810400000000  0.5952890399999999   0.8554094800000001  0.7108189600000000  0.4047109600000000   0.8554094800000001  0.1445905200000000  0.4047109600000000   0.2891810400000000  0.1445905200000000  0.4047109600000000   0.3774856300000000  0.1887428100000000  0.9286223700000000   0.8112571900000000  0.1887428100000000  0.9286223700000000   0.8112571900000000  0.6225143700000000  0.9286223700000000   0.5220761500000000  0.0441523000000000  0.7380443000000000   0.5220761500000000  0.4779238500000000  0.7380443000000000   0.9558477000000000  0.4779238500000000  0.7380443000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.2105384000000000   0.6666666700000000  0.3333333300000000  0.1227949400000000   0.6666666700000000  0.3333333300000000  0.5438717300000000   0.3333333300000000  0.6666666700000000  0.4561282700000000   0.3333333300000000  0.6666666700000000  0.8772050600000000   0.0000000000000000  0.0000000000000000  0.7894616000000000vasp-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     4     4     1 0.000 0.000 0.000