# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/17356e96-f484-4c7a-a0a3-60db8ac6d76f/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 K5ThF9 / Cmc2_1 (36) / materials id 27390](https://mdr.nims.go.jp/datasets/c81a3f7d-1963-440d-8499-d66d214316e2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  40</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>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </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 K Th   1.0     7.8817671100000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.8133845799999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.7156575899999993 F K Th  36  20   4Direct   0.2740207800000000  0.7782932000000000  0.7672998700000000   0.7259792199999999  0.2217068000000000  0.2672998700000000   0.7259792199999999  0.7782932000000000  0.7672998700000000   0.2740207800000000  0.2217068000000000  0.2672998700000000   0.1812458600000000  0.9711907400000001  0.6851852600000000   0.8187541400000000  0.0288092600000000  0.1851852600000000   0.8187541400000000  0.9711907400000001  0.6851852600000000   0.1812458600000000  0.0288092600000000  0.1851852600000000   0.5000000000000000  0.9806896000000001  0.9603774400000000   0.5000000000000000  0.0193104000000000  0.4603774400000000   0.5000000000000000  0.2522775100000000  0.9483704500000000   0.5000000000000000  0.7477224900000000  0.4483704500000000   0.5000000000000000  0.5431037100000000  0.4126749500000000   0.5000000000000000  0.4568962900000000  0.9126749500000000   0.5000000000000000  0.6967986100000000  0.0401358700000000   0.5000000000000000  0.3032013900000000  0.5401358700000001   0.5000000000000000  0.8484471800000000  0.2233603800000000   0.5000000000000000  0.1515528200000000  0.7233603800000000   0.7740207800000000  0.2782932000000000  0.7672998700000000   0.2259792200000000  0.7217068000000000  0.2672998700000000   0.2259792200000000  0.2782932000000000  0.7672998700000000   0.7740207800000000  0.7217068000000000  0.2672998700000000   0.6812458600000000  0.4711907400000000  0.6851852600000000   0.3187541400000000  0.5288092599999998  0.1851852600000000   0.3187541400000000  0.4711907400000000  0.6851852600000000   0.6812458600000000  0.5288092599999998  0.1851852600000000   0.0000000000000000  0.4806896000000000  0.9603774400000000   0.0000000000000000  0.5193103999999999  0.4603774400000000   0.0000000000000000  0.7522775100000000  0.9483704500000000   0.0000000000000000  0.2477224900000000  0.4483704500000000   0.0000000000000000  0.0431037100000000  0.4126749500000000   0.0000000000000000  0.9568962900000000  0.9126749500000000   0.0000000000000000  0.1967986100000000  0.0401358700000000   0.0000000000000000  0.8032013900000000  0.5401358700000001   0.0000000000000000  0.3484471800000000  0.2233603800000000   0.0000000000000000  0.6515528200000000  0.7233603800000000   0.2480676900000000  0.1033995800000000  0.8977214400000000   0.7519323099999999  0.8966004200000000  0.3977214400000000   0.7519323099999999  0.1033995800000000  0.8977214400000000   0.2480676900000000  0.8966004200000000  0.3977214400000000   0.2581877700000000  0.1391650300000000  0.5531702000000001   0.7418122300000001  0.8608349700000000  0.0531702000000000   0.7418122300000001  0.1391650300000000  0.5531702000000001   0.2581877700000000  0.8608349700000000  0.0531702000000000   0.5000000000000000  0.9233128200000000  0.7120767200000000   0.5000000000000000  0.0766871800000000  0.2120767200000000   0.7480676900000001  0.6033995800000000  0.8977214400000000   0.2519323100000000  0.3966004200000000  0.3977214400000000   0.2519323100000000  0.6033995800000000  0.8977214400000000   0.7480676900000001  0.3966004200000000  0.3977214400000000   0.7581877700000000  0.6391650300000000  0.5531702000000001   0.2418122300000000  0.3608349700000000  0.0531702000000000   0.2418122300000000  0.6391650300000000  0.5531702000000001   0.7581877700000000  0.3608349700000000  0.0531702000000000   0.0000000000000000  0.4233128200000000  0.7120767200000000   0.0000000000000000  0.5766871800000000  0.2120767200000000   0.5000000000000000  0.3384036500000000  0.7507506700000000   0.5000000000000000  0.6615963499999999  0.2507506700000000   0.0000000000000000  0.8384036500000001  0.7507506700000000   0.0000000000000000  0.1615963500000000  0.2507506700000000vasp-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     2     2 0.000 0.000 0.000