# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2dc3cea9-a6e8-4c60-9f00-21f75e3943e5/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 K2Ca(CO3)2 / R-3m (166) / materials id 6494](https://mdr.nims.go.jp/datasets/26700ebb-5ac6-422d-ae89-e2f81c212ccc)

## 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>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  12</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 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 K Ca   1.0     5.3930972199999996    0.0000000000000000    0.0000000000000000    -2.6965486099999998    4.6705591899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.0291733299999990 C O K Ca   6  18   6   3Direct   0.3333333300000000  0.6666666700000000  0.0780928700000000   0.3333333300000000  0.6666666700000000  0.2552404600000000   0.0000000000000000  0.0000000000000000  0.4114262100000000   0.0000000000000000  0.0000000000000000  0.5885737900000000   0.6666666700000000  0.3333333300000000  0.7447595400000000   0.6666666700000000  0.3333333300000000  0.9219071300000000   0.0557291900000000  0.5278645900000001  0.2548065900000000   0.4721354100000000  0.5278645900000001  0.2548065900000000   0.4721354100000000  0.9442708100000000  0.2548065900000000   0.1945312600000000  0.3890625200000000  0.0785267500000000   0.1945312600000000  0.8054687400000000  0.0785267500000000   0.6109374800000000  0.8054687400000000  0.0785267500000000   0.7223958500000001  0.8611979300000000  0.5881399199999999   0.1388020700000000  0.8611979300000000  0.5881399199999999   0.1388020700000000  0.2776041500000000  0.5881399199999999   0.8611979300000000  0.7223958500000001  0.4118600800000000   0.8611979300000000  0.1388020700000000  0.4118600800000000   0.2776041500000000  0.1388020700000000  0.4118600800000000   0.3890625200000000  0.1945312600000000  0.9214732500000000   0.8054687400000000  0.1945312600000000  0.9214732500000000   0.8054687400000000  0.6109374800000000  0.9214732500000000   0.5278645900000001  0.0557291900000000  0.7451934099999999   0.5278645900000001  0.4721354100000000  0.7451934099999999   0.9442708100000000  0.4721354100000000  0.7451934099999999   0.6666666700000000  0.3333333300000000  0.1235517000000000   0.0000000000000000  0.0000000000000000  0.2097816300000000   0.3333333300000000  0.6666666700000000  0.4568850400000000   0.6666666700000000  0.3333333300000000  0.5431149600000000   0.0000000000000000  0.0000000000000000  0.7902183700000001   0.3333333300000000  0.6666666700000000  0.8764483000000000   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 = 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     4     1 0.000 0.000 0.000