# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/73886b1f-53e0-49c2-9176-50867c9dda32/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 Cs3B12H12Cl / R-3m (166) / materials id 24799](https://mdr.nims.go.jp/datasets/1ca2c161-6d2e-4cc6-aa9b-3801f8ded050)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  36</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   3</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   9</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 H B Cl Cs   1.0    10.1958350699999993    0.0000000000000000    0.0000000000000000    -5.0979175300000001    8.8298521700000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5616990200000007 H B Cl Cs  36  36   3   9Direct   0.4943294400000000  0.9886588600000000  0.7151363800000000   0.0113411400000000  0.5056705600000000  0.7151363800000000   0.4943294400000000  0.5056705600000000  0.7151363800000000   0.8390039000000000  0.1609961000000000  0.9515302900000000   0.5667883800000000  0.1335767800000000  0.5316295700000000   0.8664232199999999  0.4332116200000000  0.5316295700000000   0.5667883800000000  0.4332116200000000  0.5316295700000000   0.7665449600000001  0.2334550400000000  0.1350370900000000   0.7665449600000001  0.5330898900000001  0.1350370900000000   0.4669101100000000  0.2334550400000000  0.1350370900000000   0.8390039000000000  0.6780078000000000  0.9515302900000000   0.3219922000000000  0.1609961000000000  0.9515302900000000   0.1609961000000000  0.3219922000000000  0.0484697100000000   0.6780078000000000  0.8390039000000000  0.0484697100000000   0.1609961000000000  0.8390039000000000  0.0484697100000000   0.5056705600000000  0.4943294400000000  0.2848636200000000   0.2334550400000000  0.4669101100000000  0.8649629100000000   0.5330898900000001  0.7665449600000001  0.8649629100000000   0.2334550400000000  0.7665449600000001  0.8649629100000000   0.4332116200000000  0.5667883800000000  0.4683704300000000   0.4332116200000000  0.8664232199999999  0.4683704300000000   0.1335767800000000  0.5667883800000000  0.4683704300000000   0.5056705600000000  0.0113411400000000  0.2848636200000000   0.9886588600000000  0.4943294400000000  0.2848636200000000   0.8276627700000000  0.6553255300000000  0.3818030400000000   0.3446744700000000  0.1723372300000000  0.3818030400000000   0.8276627700000000  0.1723372300000000  0.3818030400000000   0.1723372300000000  0.8276627700000000  0.6181969600000000   0.9001217100000000  0.8002434500000000  0.1982962400000000   0.1997565500000000  0.0998782900000000  0.1982962400000000   0.9001217100000000  0.0998782900000000  0.1982962400000000   0.0998782900000000  0.9001217100000000  0.8017037600000000   0.0998782900000000  0.1997565500000000  0.8017037600000000   0.8002434500000000  0.9001217100000000  0.8017037600000000   0.1723372300000000  0.3446744700000000  0.6181969600000000   0.6553255300000000  0.8276627700000000  0.6181969600000000   0.9062519200000000  0.0937480800000000  0.9724712200000000   0.4270814100000000  0.5729185900000000  0.6941954500000000   0.1458371700000000  0.5729185900000000  0.6941954500000000   0.4270814100000000  0.8541628300000000  0.6941954500000000   0.7245719600000000  0.4491439100000000  0.2174772700000000   0.5508560900000000  0.2754280400000000  0.2174772700000000   0.7245719600000000  0.2754280400000000  0.2174772700000000   0.6087613700000001  0.3912386300000000  0.4491894000000000   0.6087613700000001  0.2175227600000000  0.4491894000000000   0.7824772400000000  0.3912386300000000  0.4491894000000000   0.9062519200000000  0.8125038400000000  0.9724712200000000   0.1874961600000000  0.0937480800000000  0.9724712200000000   0.5729185900000000  0.4270814100000000  0.3058045500000000   0.0937480800000000  0.9062519200000000  0.0275287800000000   0.8125038400000000  0.9062519200000000  0.0275287800000000   0.0937480800000000  0.1874961600000000  0.0275287800000000   0.3912386300000000  0.7824772400000000  0.5508105999999999   0.2175227600000000  0.6087613700000001  0.5508105999999999   0.3912386300000000  0.6087613700000001  0.5508105999999999   0.2754280400000000  0.7245719600000000  0.7825227299999999   0.2754280400000000  0.5508560900000000  0.7825227299999999   0.4491439100000000  0.7245719600000000  0.7825227299999999   0.5729185900000000  0.1458371700000000  0.3058045500000000   0.8541628300000000  0.4270814100000000  0.3058045500000000   0.2395852600000000  0.7604147400000000  0.6391378900000000   0.7604147400000000  0.2395852600000000  0.3608621100000000   0.4791705100000000  0.2395852600000000  0.3608621100000000   0.7604147400000000  0.5208294900000000  0.3608621100000000   0.0579052900000000  0.1158105800000000  0.8841439300000000   0.8841894200000000  0.9420947100000000  0.8841439300000000   0.0579052900000000  0.9420947100000000  0.8841439300000000   0.9420947100000000  0.0579052900000000  0.1158560700000000   0.9420947100000000  0.8841894200000000  0.1158560700000000   0.1158105800000000  0.0579052900000000  0.1158560700000000   0.2395852600000000  0.4791705100000000  0.6391378900000000   0.5208294900000000  0.7604147400000000  0.6391378900000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.1666666700000000  0.6666666700000000   0.8333333300000000  0.1666666700000000  0.6666666700000000   0.8333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.8333333300000000  0.3333333300000000   0.1666666700000000  0.8333333300000000  0.3333333300000000   0.1666666700000000  0.3333333300000000  0.3333333300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     2 0.000 0.000 0.000