# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e7d5ffd2-2df3-4e76-96ed-5ab0c23c5e0f/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 KScF4 / C2/m (12) / materials id 28778](https://mdr.nims.go.jp/datasets/41b6f2c1-2038-4dae-b97d-03be1f51e3e9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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>  24</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 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 Sc   1.0    15.6569641100000005    0.0000000000000000   -0.0412926800000000     0.0000000000000000    4.0780376800000004    0.0000000000000000    -4.0831608499999996    0.0000000000000000   12.7289909399999992 F K Sc  32   8   8Direct   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0448410700000000  0.0000000000000000  0.7167416200000001   0.4551589300000000  0.5000000000000000  0.2832583800000000   0.0282820700000000  0.5000000000000000  0.8571976299999999   0.4717179300000000  0.0000000000000000  0.1428023700000000   0.2322916600000000  0.0000000000000000  0.7315881700000000   0.2677083400000000  0.5000000000000000  0.2684118300000000   0.1030965400000000  0.0000000000000000  0.2165224600000000   0.3969034600000000  0.5000000000000000  0.7834775400000000   0.3826991500000000  0.0000000000000000  0.3815492700000000   0.1173008500000000  0.5000000000000000  0.6184507299999999   0.3218684300000000  0.5000000000000000  0.4950657000000000   0.1781315700000000  0.0000000000000000  0.5049342999999999   0.3406771100000000  0.5000000000000000  0.0709763000000000   0.1593228900000000  0.0000000000000000  0.9290237000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5448410699999999  0.5000000000000000  0.7167416200000001   0.9551589300000000  0.0000000000000000  0.2832583800000000   0.5282820699999999  0.0000000000000000  0.8571976299999999   0.9717179300000000  0.5000000000000000  0.1428023700000000   0.7322916600000000  0.5000000000000000  0.7315881700000000   0.7677083400000000  0.0000000000000000  0.2684118300000000   0.6030965400000000  0.5000000000000000  0.2165224600000000   0.8969034600000000  0.0000000000000000  0.7834775400000000   0.8826991500000000  0.5000000000000000  0.3815492700000000   0.6173008500000000  0.0000000000000000  0.6184507299999999   0.8218684300000000  0.0000000000000000  0.4950657000000000   0.6781315700000000  0.5000000000000000  0.5049342999999999   0.8406771100000000  0.0000000000000000  0.0709763000000000   0.6593228900000000  0.5000000000000000  0.9290237000000000   0.2555042300000000  0.5000000000000000  0.8648350600000000   0.2444957700000000  0.0000000000000000  0.1351649400000000   0.3604583500000000  0.0000000000000000  0.6358263700000000   0.1395416500000000  0.5000000000000000  0.3641736300000000   0.7555042300000000  0.0000000000000000  0.8648350600000000   0.7444957700000000  0.5000000000000000  0.1351649400000000   0.8604583500000000  0.5000000000000000  0.6358263700000000   0.6395416500000000  0.0000000000000000  0.3641736300000000   0.1199787000000000  0.0000000000000000  0.6145188200000000   0.3800213000000000  0.5000000000000000  0.3854811800000000   0.0267199900000000  0.0000000000000000  0.8608444600000000   0.4732800100000000  0.5000000000000000  0.1391555400000000   0.6199787000000000  0.5000000000000000  0.6145188200000000   0.8800213000000000  0.0000000000000000  0.3854811800000000   0.5267199900000000  0.5000000000000000  0.8608444600000000   0.9732800100000000  0.0000000000000000  0.1391555400000000vasp-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     1     5     2 0.000 0.000 0.000