# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3b44885e-57ae-4ac0-a6b9-12b00565f310/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 Ba(BiS2)2 / P6_3/m (176) / materials id 28057](https://mdr.nims.go.jp/datasets/d5399987-58f6-4d7b-83cc-6a9a1a8a9d31)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 S Ba Bi   1.0    25.2976938000000011    0.0000001400000000    0.0000000000000000   -12.6488470100000008   21.9084454099999988    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.1090972099999998 S Ba Bi  48  12  24Direct   0.0746908300000000  0.9374342800000000  0.7500000000000000   0.1372565500000000  0.0746908300000000  0.2500000000000000   0.9374342800000000  0.8627434500000000  0.2500000000000000   0.0625657200000000  0.1372565500000000  0.7500000000000000   0.8627434500000000  0.9253091700000000  0.7500000000000000   0.9253091700000000  0.0625657200000000  0.2500000000000000   0.8843272400000000  0.6930716400000000  0.7500000000000000   0.1912555900000000  0.8843272400000000  0.2500000000000000   0.6930716400000000  0.8087444100000000  0.2500000000000000   0.3069283600000000  0.1912555900000000  0.7500000000000000   0.8087444100000000  0.1156727600000000  0.7500000000000000   0.1156727600000000  0.3069283600000000  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0.1459880100000000  0.7500000000000000   0.5461001200000000  0.8540119900000001  0.2500000000000000   0.1459880100000000  0.6920881400000001  0.2500000000000000   0.6324226600000000  0.0042056600000000  0.7500000000000000   0.1207684700000000  0.7705538100000000  0.7500000000000000   0.3502146600000000  0.1207684700000000  0.2500000000000000   0.7705538100000000  0.6497853400000000  0.2500000000000000   0.2294461900000000  0.3502146600000000  0.7500000000000000   0.6497853400000000  0.8792315300000000  0.7500000000000000   0.8792315300000000  0.2294461900000000  0.2500000000000000   0.2332399200000000  0.6786116099999999  0.7500000000000000   0.5546283000000001  0.2332399200000000  0.2500000000000000   0.6786116099999999  0.4453717000000000  0.2500000000000000   0.3213883900000000  0.5546283000000001  0.7500000000000000   0.4453717000000000  0.7667600800000001  0.7500000000000000   0.7667600800000001  0.3213883900000000  0.2500000000000000   0.1761176300000000  0.1539065200000000  0.7500000000000000   0.0222111100000000  0.1761176300000000  0.2500000000000000   0.1539065200000000  0.9777888900000000  0.2500000000000000   0.8460934800000000  0.0222111100000000  0.7500000000000000   0.9777888900000000  0.8238823700000000  0.7500000000000000   0.8238823700000000  0.8460934800000000  0.2500000000000000   0.5876925399999999  0.5414077900000001  0.7500000000000000   0.0462847600000000  0.5876925399999999  0.2500000000000000   0.5414077900000001  0.9537152400000000  0.2500000000000000   0.4585922100000000  0.0462847600000000  0.7500000000000000   0.9537152400000000  0.4123074600000000  0.7500000000000000   0.4123074600000000  0.4585922100000000  0.2500000000000000   0.4953201600000000  0.3525551000000000  0.7500000000000000   0.1427650600000000  0.4953201600000000  0.2500000000000000   0.3525551000000000  0.8572349400000000  0.2500000000000000   0.6474449000000000  0.1427650600000000  0.7500000000000000   0.8572349400000000  0.5046798400000000  0.7500000000000000   0.5046798400000000  0.6474449000000000  0.2500000000000000   0.6681021300000001  0.7272932599999999  0.7500000000000000   0.9408088700000000  0.6681021300000001  0.2500000000000000   0.7272932599999999  0.0591911300000000  0.2500000000000000   0.2727067400000000  0.9408088700000000  0.7500000000000000   0.0591911300000000  0.3318978700000000  0.7500000000000000   0.3318978700000000  0.2727067400000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     1     1     5 0.000 0.000 0.000