# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/191e3fd7-2732-4c87-9ec6-ace31d0a2575/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 K2Sn2S5 / C2/c (15) / materials id 8965](https://mdr.nims.go.jp/datasets/876b9d3a-90ed-4082-9c98-19eed6d71b8a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  32</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </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 S K Sn   1.0    11.0264540400000008    0.0000000000000000    0.0119856700000000     0.0000000000000000    7.8259758100000001    0.0000000000000000    -3.5526689500000002    0.0000000000000000   10.9625861699999998 S K Sn  20   8   8Direct   0.6942770000000000  0.9488443300000000  0.0381570000000000   0.3057230000000000  0.9488443300000000  0.4618430000000000   0.3057230000000000  0.0511556700000000  0.9618430000000000   0.6942770000000000  0.0511556700000000  0.5381570000000000   0.5000000000000000  0.1804493100000000  0.2500000000000000   0.5000000000000000  0.8195506900000000  0.7500000000000000   0.4829541000000000  0.3679732200000000  0.8805830100000001   0.5170458999999998  0.3679732200000000  0.6194169899999999   0.4829541000000000  0.6320267800000000  0.3805830100000000   0.5170458999999998  0.6320267800000000  0.1194169900000000   0.1942770000000000  0.4488443300000000  0.0381570000000000   0.8057230000000000  0.4488443300000000  0.4618430000000000   0.8057230000000000  0.5511556700000000  0.9618430000000000   0.1942770000000000  0.5511556700000000  0.5381570000000000   0.0000000000000000  0.6804493100000000  0.2500000000000000   0.0000000000000000  0.3195506900000000  0.7500000000000000   0.9829541000000001  0.8679732200000000  0.8805830100000001   0.0170459000000000  0.8679732200000000  0.6194169899999999   0.9829541000000001  0.1320267800000000  0.3805830100000000   0.0170459000000000  0.1320267800000000  0.1194169900000000   0.2772168800000000  0.8326057700000000  0.1819618000000000   0.7227831200000000  0.8326057700000000  0.3180382000000000   0.7227831200000000  0.1673942300000000  0.8180381999999999   0.2772168800000000  0.1673942300000000  0.6819618000000001   0.7772168800000000  0.3326057700000000  0.1819618000000000   0.2227831200000000  0.3326057700000000  0.3180382000000000   0.2227831200000000  0.6673942300000000  0.8180381999999999   0.7772168800000000  0.6673942300000000  0.6819618000000001   0.4058556100000000  0.3437730600000000  0.0580053100000000   0.5941443900000001  0.3437730600000000  0.4419946900000000   0.5941443900000001  0.6562269400000000  0.9419946900000000   0.4058556100000000  0.6562269400000000  0.5580053100000000   0.9058556100000000  0.8437730600000000  0.0580053100000000   0.0941443900000000  0.8437730600000000  0.4419946900000000   0.0941443900000000  0.1562269400000000  0.9419946900000000   0.9058556100000000  0.1562269400000000  0.5580053100000000vasp-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     2 0.000 0.000 0.000