# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e38a5d9b-d316-4d54-801d-537fc8db94b3/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 ThF4 / C2/c (15) / materials id 31034](https://mdr.nims.go.jp/datasets/042e9891-a45e-4c13-b885-854a5e3d971a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>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 Th   1.0    13.0330468600000007    0.0000000000000000   -0.0128066400000000     0.0000000000000000   10.9848215299999996    0.0000000000000000    -5.0231771299999997    0.0000000000000000    6.8861478800000002 F Th  48  12Direct   0.2100020000000000  0.4707345500000000  0.6017759600000000   0.7899980000000000  0.4707345500000000  0.8982240400000000   0.7899980000000000  0.5292654500000000  0.3982240400000000   0.2100020000000000  0.5292654500000000  0.1017759600000000   0.8928373900000000  0.2947512800000000  0.4326010300000000   0.1071626100000000  0.2947512800000000  0.0673989700000000   0.0000000000000000  0.3971178400000000  0.2500000000000000   0.0000000000000000  0.6028821600000001  0.7500000000000000   0.1174582300000000  0.6205040500000000  0.2805281400000000   0.8825417700000000  0.6205040500000000  0.2194718600000000   0.8825417700000000  0.3794959500000000  0.7194718600000001   0.1174582300000000  0.3794959500000000  0.7805281400000000   0.1253691200000000  0.8484558799999999  0.1548665800000000   0.8746308800000000  0.8484558799999999  0.3451334200000000   0.8746308800000000  0.1515441200000000  0.8451334200000000   0.1253691200000000  0.1515441200000000  0.6548665800000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.3779741900000000  0.4455696700000000  0.0418114200000000   0.6220258100000000  0.4455696700000000  0.4581885800000000   0.6220258100000000  0.5544303300000000  0.9581885800000000   0.3779741900000000  0.5544303300000000  0.5418114199999999   0.8928373900000000  0.7052487199999999  0.9326010300000001   0.1071626100000000  0.7052487199999999  0.5673989699999999   0.7100020000000000  0.9707345500000000  0.6017759600000000   0.2899980000000000  0.9707345500000000  0.8982240400000000   0.2899980000000000  0.0292654500000000  0.3982240400000000   0.7100020000000000  0.0292654500000000  0.1017759600000000   0.3928373900000000  0.7947512800000001  0.4326010300000000   0.6071626100000000  0.7947512800000001  0.0673989700000000   0.5000000000000000  0.8971178399999999  0.2500000000000000   0.5000000000000000  0.1028821600000000  0.7500000000000000   0.6174582300000000  0.1205040500000000  0.2805281400000000   0.3825417700000000  0.1205040500000000  0.2194718600000000   0.3825417700000000  0.8794959500000000  0.7194718600000001   0.6174582300000000  0.8794959500000000  0.7805281400000000   0.6253691200000000  0.3484558800000000  0.1548665800000000   0.3746308800000000  0.3484558800000000  0.3451334200000000   0.3746308800000000  0.6515441200000001  0.8451334200000000   0.6253691200000000  0.6515441200000001  0.6548665800000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.8779741900000000  0.9455696700000000  0.0418114200000000   0.1220258100000000  0.9455696700000000  0.4581885800000000   0.1220258100000000  0.0544303300000000  0.9581885800000000   0.8779741900000000  0.0544303300000000  0.5418114199999999   0.3928373900000000  0.2052487200000000  0.9326010300000001   0.6071626100000000  0.2052487200000000  0.5673989699999999   0.0000000000000000  0.2126208600000000  0.7500000000000000   0.0000000000000000  0.7873791400000000  0.2500000000000000   0.2036656500000000  0.5717210300000000  0.8297241700000000   0.7963343500000000  0.5717210300000000  0.6702758300000000   0.7963343500000000  0.4282789700000000  0.1702758300000000   0.2036656500000000  0.4282789700000000  0.3297241700000000   0.5000000000000000  0.7126208600000000  0.7500000000000000   0.5000000000000000  0.2873791400000000  0.2500000000000000   0.7036656500000000  0.0717210300000000  0.8297241700000000   0.2963343500000000  0.0717210300000000  0.6702758300000000   0.2963343500000000  0.9282789700000000  0.1702758300000000   0.7036656500000000  0.9282789700000000  0.3297241700000000vasp-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     3 0.000 0.000 0.000