# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7de2f89f-e903-4282-80c1-d18386b586d7/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 CsK4GaO4 / Pbca (61) / materials id 14429](https://mdr.nims.go.jp/datasets/65c584f5-0e5b-49e3-aac1-696a73df57e3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 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/POSCAR-unitcell O K Ga Cs   1.0     6.6982842399999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   20.9219055400000009    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5380408299999999 O K Ga Cs  32  32   8   8Direct   0.2750031700000000  0.7973687500000000  0.8831419600000000   0.7750031700000000  0.7026312500000000  0.1168580400000000   0.2249968300000000  0.2026312500000000  0.3831419600000000   0.7249968300000000  0.2973687500000000  0.6168580400000000   0.7249968300000000  0.2026312500000000  0.1168580400000000   0.2249968300000000  0.2973687500000000  0.8831419600000000   0.7750031700000000  0.7973687500000000  0.6168580400000000   0.2750031700000000  0.7026312500000000  0.3831419600000000   0.3121711200000000  0.5557175400000001  0.3944267600000000   0.8121711200000000  0.9442824600000000  0.6055732400000000   0.8121711200000000  0.5557175400000001  0.1055732400000000   0.3121711200000000  0.9442824600000000  0.8944267600000000   0.6878288800000000  0.4442824600000000  0.6055732400000000   0.1878288800000000  0.0557175400000000  0.3944267600000000   0.0877474800000000  0.3796652800000000  0.5398368600000000   0.5877474800000000  0.1203347200000000  0.4601631400000000   0.4122525200000000  0.6203347200000000  0.0398368600000000   0.9122525200000000  0.8796652800000000  0.9601631400000000   0.9122525200000000  0.6203347200000000  0.4601631400000000   0.4122525200000000  0.8796652800000000  0.5398368600000000   0.1878288800000000  0.4442824600000000  0.8944267600000000   0.5877474800000000  0.3796652800000000  0.9601631400000000   0.0877474800000000  0.1203347200000000  0.0398368600000000   0.7257602599999999  0.3652536600000000  0.3767110500000000   0.2257602600000000  0.1347463400000000  0.6232889500000001   0.7742397400000001  0.6347463400000000  0.8767110500000000   0.2742397400000000  0.8652536600000000  0.1232889500000000   0.2742397400000000  0.6347463400000000  0.6232889500000001   0.7742397400000001  0.8652536600000000  0.3767110500000000   0.2257602600000000  0.3652536600000000  0.1232889500000000   0.7257602599999999  0.1347463400000000  0.8767110500000000   0.6878288800000000  0.0557175400000000  0.1055732400000000   0.5934115799999999  0.2526541000000000  0.9194503500000000   0.0934115800000000  0.2473459000000000  0.0805496500000000   0.9065884200000001  0.7473459000000000  0.4194503500000000   0.4065884200000000  0.7526541000000000  0.5805496500000000   0.4065884200000000  0.7473459000000000  0.0805496500000000   0.9065884200000001  0.7526541000000000  0.9194503500000000   0.0934115800000000  0.2526541000000000  0.5805496500000000   0.5934115799999999  0.2473459000000000  0.4194503500000000   0.4079133600000000  0.0668795400000000  0.9402331400000000   0.5920866400000000  0.5668795400000000  0.5597668600000000   0.0920866400000000  0.9331204600000000  0.4402331400000000   0.0920866400000000  0.5668795400000000  0.9402331400000000   0.5920866400000000  0.9331204600000000  0.0597668600000000   0.4079133600000000  0.4331204600000000  0.4402331400000000   0.9079133600000000  0.0668795400000000  0.5597668600000000   0.0932989800000000  0.3223956700000000  0.3271144500000000   0.5932989799999999  0.1776043300000000  0.6728855499999999   0.4067010200000000  0.6776043300000000  0.8271144500000001   0.9067010200000000  0.6776043300000000  0.6728855499999999   0.4067010200000000  0.8223956700000000  0.3271144500000000   0.5932989799999999  0.3223956700000000  0.1728855500000000   0.0932989800000000  0.1776043300000000  0.8271144500000001   0.4103218900000000  0.3621978200000000  0.7031961700000000   0.9103218900000000  0.1378021800000000  0.2968038300000000   0.0896781100000000  0.6378021800000000  0.2031961700000000   0.5896781099999999  0.8621978200000000  0.7968038300000000   0.5896781099999999  0.6378021800000000  0.2968038300000000   0.0896781100000000  0.8621978200000000  0.7031961700000000   0.9103218900000000  0.3621978200000000  0.7968038300000000   0.4103218900000000  0.1378021800000000  0.2031961700000000   0.9079133600000000  0.4331204600000000  0.0597668600000000   0.9067010200000000  0.8223956700000000  0.1728855500000000   0.8059506800000000  0.3720675000000000  0.5339947000000000   0.3059506800000000  0.1279325000000000  0.4660053000000000   0.6940493200000000  0.6279325000000000  0.0339947000000000   0.1940493200000000  0.8720675000000000  0.9660053000000000   0.1940493200000000  0.6279325000000000  0.4660053000000000   0.6940493200000000  0.8720675000000000  0.5339947000000000   0.3059506800000000  0.3720675000000000  0.9660053000000000   0.8059506800000000  0.1279325000000000  0.0339947000000000   0.4219225000000000  0.4976605900000000  0.1539974400000000   0.9219225000000000  0.0023394100000000  0.8460025600000000   0.0780775000000000  0.5023394100000000  0.6539974399999999   0.5780775000000000  0.9976605900000000  0.3460025600000000   0.5780775000000000  0.5023394100000000  0.8460025600000000   0.0780775000000000  0.9976605900000000  0.1539974400000000   0.9219225000000000  0.4976605900000000  0.3460025600000000   0.4219225000000000  0.0023394100000000  0.6539974399999999vasp-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     1     2 0.000 0.000 0.000