# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3ee6330e-c6ba-44c2-9213-9977b3d2e840/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 Ga3Bi5Cl12 / R3c (161) / materials id 569854](https://mdr.nims.go.jp/datasets/28f59f5e-0175-4b27-bc64-810f85abdc9a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 = 367.498300     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 Ga Bi Cl   1.0    11.6903065500000007    0.0000000000000000    0.0000000000000000    -5.8451532700000000   10.1241024500000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   30.0931443499999993 Ga Bi Cl  18  30  72Direct   0.4726126000000000  0.9999996300000000  0.7502326900000000   0.0000003700000000  0.4726129600000000  0.7502326900000000   0.8059459300000000  0.1392796200000000  0.9168993500000000   0.5273870400000000  0.5273874000000001  0.7502326900000000   0.3333337000000000  0.1940540700000000  0.9168993500000000   0.8607203800000001  0.6666662999999999  0.9168993500000000   0.1392792600000000  0.3333329600000000  0.0835660200000000   0.6666670400000000  0.8059462900000001  0.0835660200000000   0.4726126000000000  0.4726129600000000  0.2502326900000000   0.1940537100000000  0.8607207400000000  0.0835660200000000   0.0000003700000000  0.5273874000000001  0.2502326900000000   0.5273870400000000  0.9999996300000000  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0.7581496100000000   0.5523342099999999  0.7253374200000000  0.7581496100000000   0.5773345900000000  0.9962368000000000  0.6909766500000001   0.9962386100000000  0.5773348400000000  0.8094886500000000   0.4226651600000000  0.4189037600000000  0.8094886500000000   0.9106679200000000  0.2477644500000000  0.8576433100000000   0.4189022200000000  0.4226654100000000  0.6909766500000001   0.2746625800000000  0.8269967900000000  0.7581496100000000   0.8269904600000000  0.2746612100000000  0.7423157700000000   0.5063365399999999  0.3920040900000000  0.9248162800000000   0.9144295700000000  0.2440015000000000  0.9761553200000000   0.5810962399999999  0.0037613900000000  0.8094886500000000   0.8269904600000000  0.5523292399999999  0.2423157700000000   0.3920054600000000  0.8856625700000000  0.0756491000000000   0.1143374300000000  0.5063428800000001  0.0756491000000000   0.9962386100000000  0.4189037600000000  0.3094886500000000   0.4189022200000000  0.9962368000000000  0.1909766500000000   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0.7253374200000000  0.2581496100000000   0.5810962399999999  0.5773348400000000  0.3094886500000000   0.2477629000000000  0.3370947200000000  0.1428219900000000   0.4936571200000000  0.8856625700000000  0.5756491000000000   0.0586721300000000  0.2189959100000000  0.4089824400000000   0.7810040900000000  0.8396762100000000  0.4089824400000000   0.6629052799999999  0.7522371000000000  0.6428219900000001   0.0855688800000000  0.3295701400000000  0.5243099800000000   0.1143374300000000  0.6079945400000000  0.5756491000000000   0.0893318300000000  0.3370947200000000  0.6428219900000001   0.6704298600000000  0.7559987500000001  0.5243099800000000   0.2190008800000000  0.1603301300000000  0.5914829400000000   0.3370965300000000  0.2477644500000000  0.3576433100000000   0.3920054600000000  0.5063428800000001  0.5756491000000000   0.9413292500000000  0.7809991199999999  0.5914829400000000   0.5063365399999999  0.1143324500000000  0.4248162800000000   0.8856675500000000  0.3920040900000000  0.4248162800000000   0.9106679200000000  0.6629034700000001  0.3576433100000000   0.3295719400000000  0.2440015000000000  0.4761553200000000   0.7559985000000000  0.0855704300000000  0.4761553200000000   0.2440012500000000  0.9144311200000000  0.5243099800000000   0.7522355500000000  0.0893320800000000  0.3576433100000000   0.6079959100000000  0.4936634600000000  0.4248162800000000   0.1603237900000000  0.9413278700000000  0.4089824400000000   0.8396698700000000  0.0586707500000000  0.5914829400000000   0.2477629000000000  0.9106681700000000  0.6428219900000001   0.9144295700000000  0.6704280600000000  0.4761553200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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