# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f30f7550-acdd-4814-8f64-6eaca6d3eaf2/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 K2Bi8Se13 / C2/m (12) / materials id 28800](https://mdr.nims.go.jp/datasets/23dbfeab-525c-43f8-98c6-ba7870661f89)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  78</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  48</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 = 275.021500     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 K Se Bi   1.0    27.1452225200000008    0.0000000000000000    0.0567212000000000     0.0000000000000000    4.1477466200000004    0.0000000000000000    -0.4750392200000000    0.0000000000000000   12.0899946899999993 K Se Bi   4  26  16Direct   0.5866718900000000  0.0000000000000000  0.5507028500000000   0.9133281100000000  0.5000000000000000  0.4492971500000000   0.0866718900000000  0.5000000000000000  0.5507028500000000   0.4133281100000000  0.0000000000000000  0.4492971500000000   0.8589266200000000  0.0000000000000000  0.6172644100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7915435300000000  0.5000000000000000  0.4115018000000000   0.7084564700000000  0.0000000000000000  0.5884982000000001   0.6410733800000000  0.5000000000000000  0.3827355900000000   0.6305480200000000  0.0000000000000000  0.0716344300000000   0.7547353700000000  0.5000000000000000  0.1459703200000000   0.7452646300000000  0.0000000000000000  0.8540296800000000   0.8694519800000000  0.5000000000000000  0.9283655700000000   0.5185599300000000  0.0000000000000000  0.2995904800000000   0.9814400700000000  0.5000000000000000  0.7004095200000000   0.6108547900000000  0.5000000000000000  0.7721405500000000   0.8891452100000000  0.0000000000000000  0.2278594500000000   0.3589266200000000  0.5000000000000000  0.6172644100000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2915435300000000  0.0000000000000000  0.4115018000000000   0.2084564700000000  0.5000000000000000  0.5884982000000001   0.1410733800000000  0.0000000000000000  0.3827355900000000   0.1305480200000000  0.5000000000000000  0.0716344300000000   0.2547353700000000  0.0000000000000000  0.1459703200000000   0.2452646300000000  0.5000000000000000  0.8540296800000000   0.3694519800000000  0.0000000000000000  0.9283655700000000   0.0185599300000000  0.5000000000000000  0.2995904800000000   0.4814400700000000  0.0000000000000000  0.7004095200000000   0.1108547900000000  0.0000000000000000  0.7721405500000000   0.3891452100000000  0.5000000000000000  0.2278594500000000   0.5583656900000000  0.0000000000000000  0.8803027500000000   0.7811095900000000  0.5000000000000000  0.6348114800000000   0.7188904100000000  0.0000000000000000  0.3651885200000000   0.5759077800000000  0.5000000000000000  0.2026255700000000   0.9240922200000000  0.0000000000000000  0.7973744300000000   0.6887785600000000  0.5000000000000000  0.9531868000000000   0.8112214400000000  0.0000000000000000  0.0468132000000000   0.9416343100000000  0.5000000000000000  0.1196972500000000   0.0583656900000000  0.5000000000000000  0.8803027500000000   0.2811095900000000  0.0000000000000000  0.6348114800000000   0.2188904100000000  0.5000000000000000  0.3651885200000000   0.0759077800000000  0.0000000000000000  0.2026255700000000   0.4240922200000000  0.5000000000000000  0.7973744300000000   0.1887785600000000  0.0000000000000000  0.9531868000000000   0.3112214400000000  0.5000000000000000  0.0468132000000000   0.4416343100000000  0.0000000000000000  0.1196972500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 275.021500     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     5     2 0.000 0.000 0.000