# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fdb57f1f-1df6-4367-bb8d-e5d9acf956f5/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 Cs3B12H12I / R-3m (166) / materials id 643710](https://mdr.nims.go.jp/datasets/9b7e68e8-0bda-44d9-9ba5-621da0fad188)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   9</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </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>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   3</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 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 Cs B H I   1.0    10.5318981199999993    0.0000000000000000    0.0000000000000000    -5.2659490699999996    9.1208913400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.6978481700000003 Cs B H I   9  36  36   3Direct   0.1666666700000000  0.8333333300000000  0.3333333300000000   0.6666666700000000  0.8333333300000000  0.3333333300000000   0.1666666700000000  0.3333333300000000  0.3333333300000000   0.8333333300000000  0.1666666700000000  0.6666666700000000   0.3333333300000000  0.1666666700000000  0.6666666700000000   0.8333333300000000  0.6666666700000000  0.6666666700000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.9438521900000000  0.8877043800000000  0.1147338100000000   0.9438521900000000  0.0561478100000000  0.1147338100000000   0.1122956200000000  0.0561478100000000  0.1147338100000000   0.0561478100000000  0.1122956200000000  0.8852661900000000   0.0561478100000000  0.9438521900000000  0.8852661900000000   0.8877043800000000  0.9438521900000000  0.8852661900000000   0.2424216200000000  0.4848432300000000  0.6394843500000000   0.2424216200000000  0.7575783800000000  0.6394843500000000   0.5151567699999999  0.7575783800000000  0.6394843500000000   0.7575783800000000  0.5151567699999999  0.3605156500000000   0.7575783800000000  0.2424216200000000  0.3605156500000000   0.4848432300000000  0.2424216200000000  0.3605156500000000   0.6105188600000000  0.2210377200000000  0.4480671500000000   0.6105188600000000  0.3894811400000000  0.4480671500000000   0.7789622800000000  0.3894811400000000  0.4480671500000000   0.7228144700000000  0.4456289500000000  0.2185995200000000   0.7228144700000000  0.2771855300000000  0.2185995200000000   0.5543710500000000  0.2771855300000000  0.2185995200000000   0.9090882900000000  0.8181765700000000  0.9728176800000000   0.9090882900000000  0.0909117100000000  0.9728176800000000   0.1818234300000000  0.0909117100000000  0.9728176800000000   0.4242450500000000  0.8484901000000000  0.6938489800000001   0.4242450500000000  0.5757549500000000  0.6938489800000001   0.1515099000000000  0.5757549500000000  0.6938489800000001   0.2771855300000000  0.5543710500000000  0.7814004800000001   0.2771855300000000  0.7228144700000000  0.7814004800000001   0.4456289500000000  0.7228144700000000  0.7814004800000001   0.3894811400000000  0.7789622800000000  0.5519328500000000   0.3894811400000000  0.6105188600000000  0.5519328500000000   0.2210377200000000  0.6105188600000000  0.5519328500000000   0.5757549500000000  0.1515099000000000  0.3061510200000000   0.5757549500000000  0.4242450500000000  0.3061510200000000   0.8484901000000000  0.4242450500000000  0.3061510200000000   0.0909117100000000  0.1818234300000000  0.0271823200000000   0.0909117100000000  0.9090882900000000  0.0271823200000000   0.8181765700000000  0.9090882900000000  0.0271823200000000   0.0967653100000000  0.1935306000000000  0.8034570900000000   0.0967653100000000  0.9032346900000000  0.8034570900000000   0.8064694000000000  0.9032346900000000  0.8034570900000000   0.9032346900000000  0.8064694000000000  0.1965429100000000   0.9032346900000000  0.0967653100000000  0.1965429100000000   0.1935306000000000  0.0967653100000000  0.1965429100000000   0.1771091000000000  0.3542182000000000  0.6192909700000000   0.1771091000000000  0.8228909000000000  0.6192909700000000   0.6457818000000000  0.8228909000000000  0.6192909700000000   0.8228909000000000  0.6457818000000000  0.3807090300000000   0.8228909000000000  0.1771091000000000  0.3807090300000000   0.3542182000000000  0.1771091000000000  0.3807090300000000   0.7634319700000000  0.5268639399999999  0.1367904300000000   0.7634319700000000  0.2365680300000000  0.1367904300000000   0.4731360600000000  0.2365680300000000  0.1367904300000000   0.5699013600000000  0.1398027300000000  0.5298762400000000   0.5699013600000000  0.4300986400000000  0.5298762400000000   0.8601972700000000  0.4300986400000000  0.5298762400000000   0.8437757700000000  0.6875515300000000  0.9526243000000000   0.8437757700000000  0.1562242300000000  0.9526243000000000   0.3124484700000000  0.1562242300000000  0.9526243000000000   0.4895575700000000  0.9791151299999999  0.7140423600000000   0.4895575700000000  0.5104424300000000  0.7140423600000000   0.0208848700000000  0.5104424300000000  0.7140423600000000   0.4300986400000000  0.8601972700000000  0.4701237600000000   0.4300986400000000  0.5699013600000000  0.4701237600000000   0.1398027300000000  0.5699013600000000  0.4701237600000000   0.2365680300000000  0.4731360600000000  0.8632095700000000   0.2365680300000000  0.7634319700000000  0.8632095700000000   0.5268639399999999  0.7634319700000000  0.8632095700000000   0.5104424300000000  0.0208848700000000  0.2859576400000000   0.5104424300000000  0.4895575700000000  0.2859576400000000   0.9791151299999999  0.4895575700000000  0.2859576400000000   0.1562242300000000  0.3124484700000000  0.0473757000000000   0.1562242300000000  0.8437757700000000  0.0473757000000000   0.6875515300000000  0.8437757700000000  0.0473757000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000vasp-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