# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f2c0b112-e9fa-441a-a352-be4b70740b8a/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 Na2ThF6 / C2/c (15) / materials id 676074](https://mdr.nims.go.jp/datasets/8901c2ef-a461-45bf-b49a-697e2c99df7e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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 Na Th F   1.0     6.7930851900000002    0.0000000000000000    0.0301367300000000     0.0000000000000000   11.6620028900000001    0.0000000000000000    -2.2616091300000001    0.0000000000000000    6.4923170399999997 Na Th F   8   4  24Direct   0.5000000000000000  0.5802498800000000  0.7500000000000000   0.5000000000000000  0.2601065600000000  0.7500000000000000   0.5000000000000000  0.4197501200000000  0.2500000000000000   0.0000000000000000  0.2398934400000000  0.2500000000000000   0.0000000000000000  0.0802498800000000  0.7500000000000000   0.0000000000000000  0.7601065600000000  0.7500000000000000   0.0000000000000000  0.9197501200000000  0.2500000000000000   0.5000000000000000  0.7398934400000000  0.2500000000000000   0.0000000000000000  0.4068338000000000  0.7500000000000000   0.5000000000000000  0.0931662000000000  0.2500000000000000   0.5000000000000000  0.9068338000000000  0.7500000000000000   0.0000000000000000  0.5931662000000000  0.2500000000000000   0.8953997400000000  0.5794555800000001  0.8848990300000000   0.3503532400000000  0.4205563600000000  0.8709087400000000   0.3503532400000000  0.5794436400000000  0.3709087400000000   0.8814888300000000  0.2520993600000000  0.8728336900000000   0.6496467600000000  0.5794436400000000  0.1290912600000000   0.8953997400000000  0.4205444200000000  0.3848990300000000   0.1046002600000000  0.4205444200000000  0.1151009700000000   0.3814888300000000  0.2479006400000000  0.3728336900000000   0.1046002600000000  0.5794555800000001  0.6151009700000001   0.6185111700000000  0.2479006400000000  0.1271663100000000   0.6496467600000000  0.4205563600000000  0.6290912600000000   0.1185111700000000  0.2520993600000000  0.6271663100000000   0.3953997400000000  0.0794555800000000  0.8848990300000000   0.8503532400000000  0.9205563600000000  0.8709087400000000   0.8503532400000000  0.0794436400000000  0.3709087400000000   0.3814888300000000  0.7520993600000000  0.8728336900000000   0.1496467600000000  0.0794436400000000  0.1290912600000000   0.3953997400000000  0.9205444200000000  0.3848990300000000   0.6046002600000000  0.9205444200000000  0.1151009700000000   0.8814888300000000  0.7479006400000000  0.3728336900000000   0.6046002600000000  0.0794555800000000  0.6151009700000001   0.1185111700000000  0.7479006400000000  0.1271663100000000   0.1496467600000000  0.9205563600000000  0.6290912600000000   0.6185111700000000  0.7520993600000000  0.6271663100000000vasp-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     3 0.000 0.000 0.000