# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/46245938-ae6b-4486-b7d6-df8264a8d9fc/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 AlBiCl6 / P2_1/c (14) / materials id 672273](https://mdr.nims.go.jp/datasets/4cdde193-23ef-4fcf-be6b-bfbc5b1f6588)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     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>  96</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 Cl   1.0     7.7713268400000004    0.0000000000000000   -0.1130288800000000     0.0000000000000000   11.9135071799999999    0.0000000000000000    -1.2281301700000000    0.0000000000000000   10.6573190699999998 Al Bi Cl   4   4  24Direct   0.5038358300000000  0.2266469400000000  0.2191117400000000   0.5038358300000000  0.2733530600000000  0.7191117400000000   0.4961641700000000  0.7266469400000000  0.2808882600000000   0.4961641700000000  0.7733530600000000  0.7808882600000000   0.8003593000000000  0.0376113200000000  0.8555059899999999   0.8003593000000000  0.4623886800000000  0.3555059900000000   0.1996407000000000  0.9623886800000000  0.1444940100000000   0.1996407000000000  0.5376113200000000  0.6444940100000001   0.0012144300000000  0.5695686000000000  0.7989808500000000   0.4707158400000000  0.0969511200000000  0.6826224200000000   0.2978269700000000  0.3450300100000000  0.8107878200000000   0.5007612699999999  0.8695107500000000  0.9505299000000000   0.4992387300000000  0.1304892500000000  0.0494701000000000   0.0012144300000000  0.9304314000000000  0.2989808500000000   0.5007612699999999  0.6304892500000000  0.4505299000000000   0.5292841600000000  0.9030488800000001  0.3173775800000000   0.7021730300000000  0.8450300100000000  0.6892121800000000   0.5292841600000000  0.5969511199999999  0.8173775800000000   0.4707158400000000  0.4030488800000000  0.1826224200000000   0.4992387300000000  0.3695107500000000  0.5494701000000000   0.0116012300000000  0.3641380200000000  0.5425494300000000   0.7491257099999999  0.2839266900000000  0.8375578299999999   0.2508742900000000  0.7839266900000000  0.6624421700000001   0.9883987700000000  0.6358619800000000  0.4574505700000000   0.2508742900000000  0.7160733100000001  0.1624421700000000   0.9987855700000000  0.0695686000000000  0.7010191500000000   0.7021730300000000  0.6549699900000000  0.1892121800000000   0.7491257099999999  0.2160733100000000  0.3375578300000000   0.9883987700000000  0.8641380200000000  0.9574505700000000   0.2978269700000000  0.1549699900000000  0.3107878200000000   0.9987855700000000  0.4304314000000000  0.2010191500000000   0.0116012300000000  0.1358619800000000  0.0425494300000000vasp-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     3     2     2 0.000 0.000 0.000