# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bef2ef52-2de3-4360-9073-8466a9153b01/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 K2Sb4S7 / C2/c (15) / materials id 27749](https://mdr.nims.go.jp/datasets/a85d5719-6bff-45c5-af76-764dda7454ba)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  56</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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 Sb S K   1.0    10.0668554199999996    0.0000000000000000   -0.1420006400000000     0.0000000000000000    7.8805603599999996    0.0000000000000000    -1.4786284800000000    0.0000000000000000   17.4947976800000013 Sb S K  16  28   8Direct   0.5051841300000000  0.6259920700000000  0.1161224800000000   0.4948158700000000  0.6259920700000000  0.3838775200000000   0.4948158700000000  0.3740079300000000  0.8838775200000000   0.5051841300000000  0.3740079300000000  0.6161224800000000   0.6735802200000001  0.0290214600000000  0.4711635300000000   0.3264197800000000  0.0290214600000000  0.0288364700000000   0.3264197800000000  0.9709785399999999  0.5288364700000000   0.6735802200000001  0.9709785399999999  0.9711635300000000   0.0051841300000000  0.1259920700000000  0.1161224800000000   0.9948158700000000  0.1259920700000000  0.3838775200000000   0.9948158700000000  0.8740079300000000  0.8838775200000000   0.0051841300000000  0.8740079300000000  0.6161224800000000   0.1735802200000000  0.5290214600000001  0.4711635300000000   0.8264197799999999  0.5290214600000001  0.0288364700000000   0.8264197799999999  0.4709785400000000  0.5288364700000000   0.1735802200000000  0.4709785400000000  0.9711635300000000   0.5256497099999999  0.2089342000000000  0.0381300400000000   0.4743502900000000  0.2089342000000000  0.4618699600000000   0.4743502900000000  0.7910658000000000  0.9618699600000000   0.5256497099999999  0.7910658000000000  0.5381300400000000   0.3857502300000000  0.8796109300000000  0.1547097800000000   0.6142497700000000  0.8796109300000000  0.3452902200000000   0.6142497700000000  0.1203890700000000  0.8452902200000000   0.3857502300000000  0.1203890700000000  0.6547097800000000   0.7277974400000000  0.7559117399999999  0.1249552600000000   0.2722025600000000  0.7559117399999999  0.3750447400000000   0.2722025600000000  0.2440882600000000  0.8750447400000000   0.7277974400000000  0.2440882600000000  0.6249552600000000   0.5000000000000000  0.4972708200000000  0.2500000000000000   0.5000000000000000  0.5027291800000000  0.7500000000000000   0.0256497100000000  0.7089342000000001  0.0381300400000000   0.9743502900000000  0.7089342000000001  0.4618699600000000   0.9743502900000000  0.2910658000000000  0.9618699600000000   0.0256497100000000  0.2910658000000000  0.5381300400000000   0.8857502300000000  0.3796109300000000  0.1547097800000000   0.1142497700000000  0.3796109300000000  0.3452902200000000   0.1142497700000000  0.6203890700000000  0.8452902200000000   0.8857502300000000  0.6203890700000000  0.6547097800000000   0.2277974400000000  0.2559117400000000  0.1249552600000000   0.7722025600000000  0.2559117400000000  0.3750447400000000   0.7722025600000000  0.7440882600000001  0.8750447400000000   0.2277974400000000  0.7440882600000001  0.6249552600000000   0.0000000000000000  0.9972708200000000  0.2500000000000000   0.0000000000000000  0.0027291800000000  0.7500000000000000   0.6666450100000000  0.1207543700000000  0.2059913900000000   0.3333549900000000  0.1207543700000000  0.2940086100000000   0.3333549900000000  0.8792456300000000  0.7940086100000000   0.6666450100000000  0.8792456300000000  0.7059913900000000   0.1666450100000000  0.6207543700000000  0.2059913900000000   0.8333549900000000  0.6207543700000000  0.2940086100000000   0.8333549900000000  0.3792456300000000  0.7940086100000000   0.1666450100000000  0.3792456300000000  0.7059913900000000vasp-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     2     2     1 0.000 0.000 0.000