# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/78368959-2c3c-4d61-a17d-45d61b6230d1/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 KSbClF3 / Pbca (61) / materials id 23634](https://mdr.nims.go.jp/datasets/1e059ca4-726c-46dd-b968-eadf3a389be0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 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 F Cl K Sb   1.0     7.8469892799999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9928714400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.8805528099999993 F Cl K Sb  24   8   8   8Direct   0.8887959500000000  0.2613915100000000  0.3488991300000000   0.3887959500000000  0.2386084900000000  0.6511008700000001   0.1112040500000000  0.7613915099999999  0.1511008700000000   0.6112040500000000  0.7386084900000001  0.8488991299999999   0.1112040500000000  0.7386084900000001  0.6511008700000001   0.6112040500000000  0.7613915099999999  0.3488991300000000   0.8887959500000000  0.2386084900000000  0.8488991299999999   0.3887959500000000  0.2613915100000000  0.1511008700000000   0.6153401900000000  0.4979681100000000  0.1526498800000000   0.1153401900000000  0.0020318900000000  0.8473501200000000   0.3846598100000000  0.9979681100000000  0.3473501200000000   0.8846598100000000  0.5020318900000000  0.6526498800000000   0.3846598100000000  0.5020318900000000  0.8473501200000000   0.8846598100000000  0.9979681100000000  0.1526498800000000   0.6153401900000000  0.0020318900000000  0.6526498800000000   0.1653275600000000  0.0316684700000000  0.0472571100000000   0.6653275599999999  0.0316684700000000  0.4527428900000000   0.1653275600000000  0.4683315300000000  0.5472571100000000   0.3346724400000000  0.5316684699999998  0.0472571100000000   0.8346724400000000  0.9683315300000001  0.9527428900000000   0.3346724400000000  0.9683315300000001  0.5472571100000000   0.8346724400000000  0.5316684699999998  0.4527428900000000   0.6653275599999999  0.4683315300000000  0.9527428900000000   0.1153401900000000  0.4979681100000000  0.3473501200000000   0.0190133600000000  0.3707145200000000  0.1497755900000000   0.0190133600000000  0.1292854800000000  0.6497755900000000   0.4809866400000000  0.8707145199999999  0.1497755900000000   0.9809866400000000  0.6292854800000001  0.8502244100000000   0.4809866400000000  0.6292854800000001  0.6497755900000000   0.9809866400000000  0.8707145199999999  0.3502244100000000   0.5190133600000000  0.1292854800000000  0.8502244100000000   0.5190133600000000  0.3707145200000000  0.3502244100000000   0.6799890000000000  0.1990393600000000  0.0585530500000000   0.1799890000000000  0.3009606400000000  0.9414469500000000   0.3200110000000000  0.6990393600000000  0.4414469500000000   0.8200110000000000  0.8009606400000000  0.5585530500000000   0.1799890000000000  0.1990393600000000  0.4414469500000000   0.8200110000000000  0.6990393600000000  0.0585530500000000   0.6799890000000000  0.3009606400000000  0.5585530500000000   0.3200110000000000  0.8009606400000000  0.9414469500000000   0.6344935400000000  0.0039489600000000  0.3215711300000000   0.1344935400000000  0.4960510400000000  0.6784288700000001   0.3655064600000000  0.5039489600000000  0.1784288700000000   0.8655064600000000  0.9960510400000000  0.8215711300000000   0.3655064600000000  0.9960510400000000  0.6784288700000001   0.8655064600000000  0.5039489600000000  0.3215711300000000   0.6344935400000000  0.4960510400000000  0.8215711300000000   0.1344935400000000  0.0039489600000000  0.1784288700000000vasp-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     2     2     1 0.000 0.000 0.000