# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a32f6bd6-f80b-42c1-a55f-8a8dac9a632b/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 Ba3Sn2S7 / P2_1/c (14) / materials id 556291](https://mdr.nims.go.jp/datasets/4597f003-3b44-4c13-b836-9c6ce569cf0b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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>  56</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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 Ba Sn S   1.0    11.0350382000000007    0.0000000000000000   -0.0004951700000000     0.0000000000000000    6.7396915100000001    0.0000000000000000    -3.4463342899999998    0.0000000000000000   18.3209073899999986 Ba Sn S  12   8  28Direct   0.7422048500000000  0.2243382400000000  0.8352358000000000   0.5115834500000001  0.2165671600000000  0.1090314700000000   0.4884165500000000  0.7834328400000000  0.8909685300000000   0.0589464400000000  0.7334596099999999  0.8897542800000000   0.9410535600000000  0.2665403900000000  0.1102457200000000   0.0589464400000000  0.7665403900000000  0.3897542800000000   0.2577951500000000  0.7243382400000000  0.6647642000000000   0.4884165500000000  0.7165671600000000  0.3909685300000000   0.2577951500000000  0.7756617600000000  0.1647642000000000   0.9410535600000000  0.2334596100000000  0.6102457200000000   0.7422048500000000  0.2756617600000000  0.3352358000000000   0.5115834500000001  0.2834328400000000  0.6090314700000000   0.7259310200000000  0.6973932300000000  0.1969183100000000   0.2052244400000000  0.2046877100000000  0.9968106300000000   0.2740689800000000  0.1973932300000000  0.3030816900000000   0.2740689800000000  0.3026067700000000  0.8030816900000000   0.2052244400000000  0.2953122900000000  0.4968106300000000   0.7947755599999999  0.7953122900000000  0.0031893700000000   0.7259310200000000  0.8026067700000000  0.6969183100000000   0.7947755599999999  0.7046877100000000  0.5031893700000001   0.3234678100000000  0.4282501300000000  0.9321975200000000   0.7670572500000000  0.8162703700000000  0.3798909700000000   0.9983212100000000  0.2735149300000000  0.4394726300000000   0.4548872900000000  0.4438306500000000  0.7687590100000000   0.6808910800000000  0.4011187400000000  0.4901480200000000   0.9076618600000000  0.5236438299999999  0.2478498700000000   0.2469605700000000  0.9552057800000000  0.8066212000000000   0.0016787900000000  0.7735149299999999  0.0605273700000000   0.6765321900000000  0.5717498700000000  0.0678024800000000   0.0016787900000000  0.7264850700000001  0.5605273700000000   0.3234678100000000  0.0717498700000000  0.4321975200000000   0.5451127099999999  0.9438306500000000  0.7312409900000000   0.5451127099999999  0.5561693500000000  0.2312409900000000   0.7530394300000001  0.4552057800000000  0.6933788000000001   0.3191089200000000  0.9011187400000000  0.0098519800000000   0.7670572500000000  0.6837296300000000  0.8798909699999999   0.0923381400000000  0.4763561700000000  0.7521501300000000   0.6808910800000000  0.0988812600000000  0.9901480200000000   0.3191089200000000  0.5988812600000000  0.5098519800000000   0.9983212100000000  0.2264850700000000  0.9394726300000000   0.7530394300000001  0.0447942200000000  0.1933788000000000   0.2329427500000000  0.1837296300000000  0.6201090300000001   0.4548872900000000  0.0561693500000000  0.2687590100000000   0.0923381400000000  0.0236438300000000  0.2521501300000000   0.2469605700000000  0.5447942200000000  0.3066212000000000   0.2329427500000000  0.3162703700000000  0.1201090300000000   0.9076618600000000  0.9763561700000000  0.7478498700000000   0.6765321900000000  0.9282501300000000  0.5678024800000000vasp-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     3     1 0.000 0.000 0.000