# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/78a58c47-1ab1-4827-93bb-20f0fa01f61e/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 K6Sn3As5 / Pmmn (59) / materials id 28728](https://mdr.nims.go.jp/datasets/bda0c4a0-1e72-4d22-8a3a-b6623829cb15)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  40</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  24</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 = 375.246300     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 As Sn   1.0    10.7272919400000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.7377234200000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9023192000000009 K As Sn  24  20  12Direct   0.7921651900000000  0.8520316999999999  0.8934181999999999   0.2921651900000000  0.6479683000000001  0.1065818000000000   0.2078348100000000  0.1479683000000000  0.8934181999999999   0.7078348100000000  0.3520317000000000  0.1065818000000000   0.7078348100000000  0.6479683000000001  0.1065818000000000   0.2078348100000000  0.8520316999999999  0.8934181999999999   0.2921651900000000  0.3520317000000000  0.1065818000000000   0.7921651900000000  0.1479683000000000  0.8934181999999999   0.0000000000000000  0.7806808000000001  0.5889750100000000   0.5000000000000000  0.7193191999999999  0.4110249900000000   0.0000000000000000  0.2193192000000000  0.5889750100000000   0.5000000000000000  0.2806808000000000  0.4110249900000000   0.7980181500000000  0.1481478700000000  0.2975330500000000   0.2980181500000000  0.3518521300000000  0.7024669500000000   0.2019818500000000  0.8518521300000000  0.2975330500000000   0.7019818500000000  0.6481478700000001  0.7024669500000000   0.7019818500000000  0.3518521300000000  0.7024669500000000   0.2019818500000000  0.1481478700000000  0.2975330500000000   0.2980181500000000  0.6481478700000001  0.7024669500000000   0.7980181500000000  0.8518521300000000  0.2975330500000000   0.0000000000000000  0.0000000000000000  0.0968299200000000   0.5000000000000000  0.5000000000000000  0.9031700800000000   0.5000000000000000  0.0000000000000000  0.4160581700000000   0.0000000000000000  0.5000000000000000  0.5839418300000000   0.0000000000000000  0.7279819100000000  0.0900067600000000   0.5000000000000000  0.2279819100000000  0.9099932400000000   0.0000000000000000  0.2720180900000000  0.0900067600000000   0.6922345599999999  0.8546729800000000  0.5900098200000000   0.5000000000000000  0.7720180900000000  0.9099932400000000   0.1922345600000000  0.6453270200000000  0.4099901800000000   0.3077654400000000  0.1453270200000000  0.5900098200000000   0.8077654400000001  0.3546729800000000  0.4099901800000000   0.8077654400000001  0.6453270200000000  0.4099901800000000   0.3077654400000000  0.8546729800000000  0.5900098200000000   0.1922345600000000  0.3546729800000000  0.4099901800000000   0.6922345599999999  0.1453270200000000  0.5900098200000000   0.6815261800000000  0.0000000000000000  0.0970069900000000   0.1815261800000000  0.5000000000000000  0.9029930100000000   0.3184738200000000  0.0000000000000000  0.0970069900000000   0.8184738200000000  0.5000000000000000  0.9029930100000000   0.0000000000000000  0.0000000000000000  0.7814560100000000   0.5000000000000000  0.5000000000000000  0.2185439900000000   0.0000000000000000  0.0000000000000000  0.4226706600000000   0.5000000000000000  0.5000000000000000  0.5773293400000000   0.5000000000000000  0.8972965900000001  0.7319964200000000   0.0000000000000000  0.6027034099999999  0.2680035800000000   0.5000000000000000  0.1027034100000000  0.7319964200000000   0.0000000000000000  0.3972965900000000  0.2680035800000000   0.5000000000000000  0.8736935600000000  0.1188160000000000   0.0000000000000000  0.6263064400000000  0.8811840000000000   0.5000000000000000  0.1263064400000000  0.1188160000000000   0.6694425900000001  0.5000000000000000  0.3980741200000000   0.1694425900000000  0.0000000000000000  0.6019258800000000   0.3305574100000000  0.5000000000000000  0.3980741200000000   0.8305574099999999  0.0000000000000000  0.6019258800000000   0.0000000000000000  0.3736935600000000  0.8811840000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     1     2 0.000 0.000 0.000