# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cc334ca6-18d6-4861-932e-581676a22fed/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 Al3Bi5Cl12 / R-3c (167) / materials id 646102](https://mdr.nims.go.jp/datasets/88b158b0-c1cf-4fd3-8844-9eeefdaafe33)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  30</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  72</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    11.6755702800000005    0.0000000000000000    0.0000000000000000    -5.8377851400000003   10.1113404599999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   30.0033637300000002 Al Bi Cl  18  30  72Direct   0.6666666700000000  0.8071586400000000  0.0833333300000000   0.0000000000000000  0.5261747000000000  0.2500000000000000   0.5261747000000000  0.0000000000000000  0.2500000000000000   0.1404919700000000  0.3333333300000000  0.0833333300000000   0.4738253000000000  0.4738253000000000  0.2500000000000000   0.1928413600000000  0.8595080300000000  0.0833333300000000   0.3333333300000000  0.1404919700000000  0.4166666700000000   0.6666666700000000  0.8595080300000000  0.5833333300000000   0.1928413600000000  0.3333333300000000  0.5833333300000000   0.8071586400000000  0.6666666700000000  0.4166666700000000   0.1404919700000000  0.8071586400000000  0.5833333300000000   0.8595080300000000  0.1928413600000000  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0.9454561800000000  0.4096263900000000   0.6694882400000000  0.7554943400000000  0.5248351499999999   0.9454561800000000  0.7830136300000000  0.5903736100000000   0.7830136300000000  0.9454561800000000  0.9096263900000000   0.5778389900000001  0.9971784200000000  0.6915018200000000   0.4496803000000000  0.1708907800000000  0.7429597200000000   0.4193394200000000  0.4221610100000000  0.6915018200000000   0.0545438200000000  0.8375574500000000  0.9096263900000000   0.2787895200000000  0.8291092200000000  0.7570402800000000   0.3305117600000000  0.0860060900000000  0.9751648500000000   0.7554943400000000  0.6694882400000000  0.9751648500000000   0.7212104800000000  0.5503197000000000  0.7429597200000000   0.9111723200000000  0.2473272400000000  0.8581684800000000   0.1624425500000000  0.2169863700000000  0.9096263900000000   0.1708907800000000  0.4496803000000000  0.7570402800000000   0.0028215800000000  0.5806605800000000  0.6915018200000000   0.8836530400000000  0.4957758800000000  0.9237069500000000   0.5042241200000002  0.3878771500000000  0.9237069500000000   0.9139939100000000  0.2445056600000000  0.9751648500000000   0.7526727600000001  0.6638450900000000  0.8581684800000000   0.9971784200000000  0.5778389900000001  0.8084981800000000   0.5806605800000000  0.0028215800000000  0.8084981800000000   0.5503197000000000  0.7212104800000000  0.7570402800000000   0.4221610100000000  0.4193394200000000  0.8084981800000000   0.8291092200000000  0.2787895200000000  0.7429597200000000   0.3361549100000000  0.0888276800000000  0.8581684800000000   0.6121228500000000  0.1163469600000000  0.9237069500000000vasp-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     1 0.000 0.000 0.000