# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aa58da69-8164-4a40-b53c-083b735d756b/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 Li3BiS4 / Pnma (62) / materials id 766422](https://mdr.nims.go.jp/datasets/3e0fdbed-1d2d-4f93-a785-d080579b3b0b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li Bi S   1.0     7.0149792499999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.0971730700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.3883923300000003 Li Bi S  12   4  16Direct   0.7784334500000000  0.5844878099999999  0.7819230800000000   0.7784334500000000  0.9155121900000001  0.7819230800000000   0.7954033300000000  0.2500000000000000  0.5962138299999999   0.7045966699999999  0.7500000000000000  0.0962138300000000   0.7215665499999999  0.4155121900000000  0.2819230800000000   0.7215665499999999  0.0844878100000000  0.2819230800000000   0.2784334500000000  0.5844878099999999  0.7180769200000000   0.2784334500000000  0.9155121900000001  0.7180769200000000   0.2954033300000000  0.2500000000000000  0.9037861700000001   0.2045966700000000  0.7500000000000000  0.4037861700000000   0.2215665500000000  0.0844878100000000  0.2180769200000000   0.2215665500000000  0.4155121900000000  0.2180769200000000   0.7407723700000000  0.2500000000000000  0.9795355000000000   0.7592276300000000  0.7500000000000000  0.4795355000000000   0.2407723700000000  0.2500000000000000  0.5204645000000000   0.2592276300000000  0.7500000000000000  0.0204645000000000   0.9984966700000000  0.7500000000000000  0.2024386900000000   0.8554260400000000  0.4810572600000000  0.5193365599999999   0.8554260400000000  0.0189427400000000  0.5193365599999999   0.9619390300000000  0.2500000000000000  0.2018549900000000   0.5380609700000001  0.7500000000000000  0.7018549900000000   0.6445739600000000  0.9810572600000000  0.0193365600000000   0.6445739600000000  0.5189427400000000  0.0193365600000000   0.5015033300000000  0.2500000000000000  0.7024386899999999   0.4984966700000000  0.7500000000000000  0.2975613100000000   0.3554260400000000  0.4810572600000000  0.9806634400000001   0.3554260400000000  0.0189427400000000  0.9806634400000001   0.4619390300000000  0.2500000000000000  0.2981450100000000   0.0380609700000000  0.7500000000000000  0.7981450100000000   0.1445739600000000  0.9810572600000000  0.4806634400000000   0.1445739600000000  0.5189427400000000  0.4806634400000000   0.0015033300000000  0.2500000000000000  0.7975613100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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