# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/940564f1-70c2-4858-98da-804f7a7253b0/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 K4Sn(TeSe)2 / Pnma (62) / materials id 569427](https://mdr.nims.go.jp/datasets/4d2816bb-c399-4f2c-b2fb-47be7b8a07dc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 313.407900     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 Sn Te Se   1.0    14.7497258599999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6883108399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4348665700000005 K Sn Te Se  16   4   8   8Direct   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2718329200000000  0.4649032300000000  0.1495716200000000   0.2718329200000000  0.0350967700000000  0.1495716200000000   0.4286384800000000  0.7500000000000000  0.9842163200000000   0.5713615200000000  0.2500000000000000  0.0157836800000000   0.2281670800000000  0.9649032300000000  0.6495716200000000   0.7718329200000000  0.0350967700000000  0.3504283800000000   0.7281670800000000  0.9649032300000000  0.8504283800000000   0.7718329200000000  0.4649032300000000  0.3504283800000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0713615200000000  0.2500000000000000  0.4842163200000000   0.2281670800000000  0.5350967700000000  0.6495716200000000   0.9286384800000000  0.7500000000000000  0.5157836800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7281670800000000  0.5350967700000000  0.8504283800000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.8401740200000000  0.2500000000000000  0.7295703700000000   0.3401740200000000  0.2500000000000000  0.7704296300000000   0.6598259799999999  0.7500000000000000  0.2295703700000000   0.1598259800000000  0.7500000000000000  0.2704296300000000   0.6686771400000000  0.7500000000000000  0.5578796200000000   0.3313228600000000  0.2500000000000000  0.4421203800000000   0.3368487000000000  0.7500000000000000  0.3832279400000000   0.8368487000000000  0.7500000000000000  0.1167720600000000   0.8313228600000000  0.2500000000000000  0.0578796200000000   0.1686771400000000  0.7500000000000000  0.9421203800000000   0.6631513000000000  0.2500000000000000  0.6167720600000000   0.1631513000000000  0.2500000000000000  0.8832279400000000   0.4203377000000000  0.4455179700000000  0.8614487000000000   0.9203377000000000  0.0544820300000000  0.6385513000000000   0.0796623000000000  0.9455179700000000  0.3614487000000000   0.0796623000000000  0.5544820300000000  0.3614487000000000   0.5796623000000001  0.5544820300000000  0.1385513000000000   0.4203377000000000  0.0544820300000000  0.8614487000000000   0.5796623000000001  0.9455179700000000  0.1385513000000000   0.9203377000000000  0.4455179700000000  0.6385513000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 313.407900     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     2     2 0.000 0.000 0.000