# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e14f77eb-dfd3-47fd-a74b-edbbb1b01b4b/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 K3BiTe3 / P2_13 (198) / materials id 29379](https://mdr.nims.go.jp/datasets/8b6ff732-4ee9-4666-af56-5200f0c28942)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     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>  12</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>   4</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 = 227.476600     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 227.476600     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell K Te Bi   1.0    10.2756411599999993   -0.0000007300000000   -0.0000007200000000    -0.0000007200000000   10.2756411599999993   -0.0000007300000000    -0.0000007300000000   -0.0000007200000000   10.2756411599999993 K Te Bi  12  12   4Direct   0.5728308500000000  0.5728308500000000  0.5728308500000000   0.9271691500000000  0.4271691500000000  0.0728308600000000   0.0728308600000000  0.9271691500000000  0.4271691500000000   0.4271691500000000  0.0728308600000000  0.9271691500000000   0.3283189000000000  0.3283189000000000  0.3283189000000000   0.1716811200000000  0.6716811100000000  0.8283188900000000   0.8283188900000000  0.1716811200000000  0.6716811100000000   0.6716811100000000  0.8283188900000000  0.1716811200000000   0.8192273400000000  0.8192273400000000  0.8192273400000000   0.6807726599999999  0.1807726600000000  0.3192273400000000   0.3192273400000000  0.6807726599999999  0.1807726600000000   0.1807726600000000  0.3192273400000000  0.6807726599999999   0.7728769799999999  0.1214520400000000  0.9992602400000000   0.7271230100000000  0.8785479500000000  0.4992602500000000   0.2728770700000000  0.3785479800000000  0.0007397400000000   0.1214520400000000  0.9992602400000000  0.7728769799999999   0.2271229100000000  0.6214520200000000  0.5007397400000000   0.5007397400000000  0.2271229100000000  0.6214520200000000   0.6214520200000000  0.5007397400000000  0.2271229100000000   0.8785479500000000  0.4992602500000000  0.7271230100000000   0.0007397400000000  0.2728770700000000  0.3785479800000000   0.3785479800000000  0.0007397400000000  0.2728770700000000   0.9992602400000000  0.7728769799999999  0.1214520400000000   0.4992602500000000  0.7271230100000000  0.8785479500000000   0.9597100700000000  0.5402899900000000  0.4597099500000000   0.4597099500000000  0.9597100700000000  0.5402899900000000   0.0402900500000000  0.0402900500000000  0.0402900500000000   0.5402899900000000  0.4597099500000000  0.9597100700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 227.476600     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     2 0.000 0.000 0.000