# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4df2ca76-0bf2-4a99-8aaa-4e40de6722a7/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 AlBiSeCl4 / I-4 (82) / materials id 637206](https://mdr.nims.go.jp/datasets/1ad7440a-c9a8-4a84-9335-b051c30a645b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Al Bi Se Cl   1.0    11.9143712799999992   -0.0000000400000000    0.0000000000000000     0.0000000400000000   11.9143712799999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2934872300000002 Al Bi Se Cl   8   8   8  32Direct   0.9259214400000000  0.3038766800000000  0.5430554599999999   0.6961233200000000  0.9259214400000000  0.4569445400000000   0.5740785600000000  0.1961233200000000  0.0430554600000000   0.8038766800000000  0.5740785600000000  0.9569445400000000   0.4259214400000000  0.8038766800000000  0.0430554600000000   0.1961233200000000  0.4259214400000000  0.9569445400000000   0.0740785600000000  0.6961233200000000  0.5430554599999999   0.3038766800000000  0.0740785600000000  0.4569445400000000   0.6589144300000001  0.5619851400000000  0.6190932099999999   0.3410855700000000  0.4380148600000000  0.6190932099999999   0.4380148600000000  0.6589144300000001  0.3809067900000000   0.5619851400000000  0.3410855700000000  0.3809067900000000   0.1589144300000000  0.0619851400000000  0.1190932100000000   0.8410855699999999  0.9380148600000000  0.1190932100000000   0.9380148600000000  0.1589144300000000  0.8809067900000001   0.0619851400000000  0.8410855699999999  0.8809067900000001   0.9427517300000000  0.1484938200000000  0.1303617000000000   0.6484938200000000  0.5572482700000000  0.3696383000000000   0.5572482700000000  0.3515061800000000  0.6303617000000000   0.8515061800000000  0.9427517300000000  0.8696383000000000   0.4427517300000000  0.6484938200000000  0.6303617000000000   0.1484938200000000  0.0572482700000000  0.8696383000000000   0.0572482700000000  0.8515061800000000  0.1303617000000000   0.3515061800000000  0.4427517300000000  0.3696383000000000   0.1365993100000000  0.0545242300000000  0.3822918400000000   0.8634006900000000  0.9454757700000000  0.3822918400000000   0.6558316200000001  0.1057820700000000  0.1849239600000000   0.8168542700000000  0.3016100600000000  0.3903919500000000   0.4162035500000000  0.1312965400000000  0.9885926700000000   0.8441683799999999  0.3942179300000000  0.6849239600000000   0.8942179299999999  0.6558316200000001  0.8150760400000000   0.9454757700000000  0.1365993100000000  0.6177081600000001   0.6312965400000000  0.0837964500000000  0.5114073299999999   0.6983899400000000  0.8168542700000000  0.6096080500000001   0.0837964500000000  0.3687034600000000  0.4885926700000000   0.6057820700000001  0.8441683799999999  0.3150760400000000   0.6831457300000000  0.1983899400000000  0.8903919500000000   0.0545242300000000  0.8634006900000000  0.6177081600000001   0.8687034600000000  0.4162035500000000  0.0114073300000000   0.8016100600000000  0.6831457300000000  0.1096080500000000   0.6365993100000000  0.5545242300000000  0.8822918399999999   0.3634006900000000  0.4454757700000000  0.8822918399999999   0.1558316200000000  0.6057820700000001  0.6849239600000000   0.3168542700000000  0.8016100600000000  0.8903919500000000   0.9162035500000000  0.6312965400000000  0.4885926700000000   0.3441683800000000  0.8942179299999999  0.1849239600000000   0.3942179300000000  0.1558316200000000  0.3150760400000000   0.4454757700000000  0.6365993100000000  0.1177081600000000   0.1312965400000000  0.5837964500000000  0.0114073300000000   0.1983899400000000  0.3168542700000000  0.1096080500000000   0.5837964500000000  0.8687034600000000  0.9885926700000000   0.1057820700000000  0.3441683800000000  0.8150760400000000   0.1831457300000000  0.6983899400000000  0.3903919500000000   0.5545242300000000  0.3634006900000000  0.1177081600000000   0.3687034600000000  0.9162035500000000  0.5114073299999999   0.3016100600000000  0.1831457300000000  0.6096080500000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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