# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/64edf15e-c4de-4311-ac23-f99bd9dd9a39/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 KTh6F25 / R-3m (166) / materials id 27185](https://mdr.nims.go.jp/datasets/80efa68c-c0b4-4b7f-892f-925cd63e2bd7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  75</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   3</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  18</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     8.2599894000000003    0.0000000000000000    0.0000000000000000    -4.1299946900000002    7.1533606499999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   25.2512881399999998 F K Th  75   3  18Direct   0.1876018300000000  0.3752036600000000  0.0645458100000000   0.1876018300000000  0.8123981700000000  0.0645458100000000   0.6247963400000001  0.8123981700000000  0.0645458100000000   0.0418703300000000  0.5209351600000001  0.2687875300000000   0.4790648400000000  0.9581296700000000  0.2687875300000000   0.4790648400000000  0.5209351600000001  0.2687875300000000   0.3333333300000000  0.6666666700000000  0.2163154800000000   0.1666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.8333333300000000  0.3333333300000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.8573498300000000  0.1426501700000000  0.2688139600000000   0.8573498300000000  0.7146996600000000  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0.3333333300000000  0.6666666700000000  0.6666666700000000   0.1664265700000000  0.8335734299999999  0.2417968700000000   0.6671468800000000  0.8335734299999999  0.2417968700000000   0.9995197900000000  0.4997599000000000  0.0915364700000000   0.5002401000000001  0.0004802100000000  0.0915364700000000   0.5002401000000001  0.4997599000000000  0.0915364700000000   0.1664265700000000  0.3328531200000000  0.2417968700000000   0.8330932300000000  0.1669067700000000  0.5751302000000000   0.3338135500000000  0.1669067700000000  0.5751302000000000   0.6661864500000000  0.8330932300000000  0.4248698000000000   0.1669067700000000  0.3338135500000000  0.4248698000000000   0.1669067700000000  0.8330932300000000  0.4248698000000000   0.8330932300000000  0.6661864500000000  0.5751302000000000   0.4997599000000000  0.5002401000000001  0.9084635300000000   0.0004802100000000  0.5002401000000001  0.9084635300000000   0.3328531200000000  0.1664265700000000  0.7582031300000001   0.8335734299999999  0.6671468800000000  0.7582031300000001   0.8335734299999999  0.1664265700000000  0.7582031300000001   0.4997599000000000  0.9995197900000000  0.9084635300000000vasp-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     3     1 0.000 0.000 0.000