# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d6283bfa-f0d9-47e6-b0df-9c066ab73377/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 Ba2SnS4 / Pna2_1 (33) / materials id 540689](https://mdr.nims.go.jp/datasets/90380286-6122-42dd-8547-529c677e87c3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  64</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 Sn Ba S   1.0    17.6673244999999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3803461400000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.6014576900000002 Sn Ba S   8  16  32Direct   0.9755484200000000  0.7740928800000000  0.6105024800000001   0.0244515800000000  0.2259071200000000  0.1105024800000000   0.4755484200000000  0.7259071200000000  0.6105024800000001   0.5244515800000000  0.2740928800000000  0.1105024800000000   0.7303289100000000  0.7110122200000000  0.2700045800000000   0.2696710900000000  0.2889877800000000  0.7700045799999999   0.2303289100000000  0.7889877800000000  0.2700045800000000   0.7696710900000000  0.2110122200000000  0.7700045799999999   0.6261805100000000  0.7174244300000000  0.9989423100000000   0.3738194900000000  0.2825755700000000  0.4989423100000000   0.1261805100000000  0.7825755700000000  0.9989423100000000   0.8738194900000000  0.2174244300000000  0.4989423100000000   0.8741780900000000  0.6942931999999999  0.8803716900000000   0.1258219100000000  0.3057068000000000  0.3803716900000000   0.3741780900000000  0.8057068000000001  0.8803716900000000   0.6258219100000000  0.1942932000000000  0.3803716900000000   0.6892423999999999  0.6958780500000000  0.6153342399999999   0.3107576000000000  0.3041219500000000  0.1153342400000000   0.1892424000000000  0.8041219500000000  0.6153342399999999   0.8107576000000000  0.1958780500000000  0.1153342400000000   0.9429499700000000  0.7268039800000000  0.2619888700000000   0.0570500300000000  0.2731960200000000  0.7619888700000000   0.4429499700000000  0.7731960200000000  0.2619888700000000   0.5570500300000000  0.2268039800000000  0.7619888700000000   0.7506124600000000  0.9967424900000000  0.9085493800000000   0.2493875400000000  0.0032575100000000  0.4085493800000000   0.2506124600000000  0.5032575100000001  0.9085493800000000   0.7493875400000001  0.4967424900000000  0.4085493800000000   0.4926609300000000  0.9585414500000000  0.4838688000000000   0.5073390700000000  0.0414585500000000  0.9838688000000000   0.9926609300000000  0.5414585500000000  0.4838688000000000   0.0073390700000000  0.4585414500000000  0.9838688000000000   0.7987743800000000  0.9790157500000000  0.3272297500000000   0.2012256200000000  0.0209842500000000  0.8272297500000000   0.2987743800000000  0.5209842499999999  0.3272297500000000   0.7012256200000000  0.4790157500000000  0.8272297500000000   0.9617807000000000  0.9581328300000000  0.0439500400000000   0.0382193000000000  0.0418671700000000  0.5439500400000000   0.4617807000000000  0.5418671700000000  0.0439500400000000   0.5382193000000000  0.4581328300000000  0.5439500400000000   0.8503392700000000  0.8651282300000001  0.6517719600000000   0.1496607300000000  0.1348717700000000  0.1517719600000000   0.3503392700000000  0.6348717699999999  0.6517719600000000   0.6496607300000000  0.3651282300000000  0.1517719600000000   0.6127431100000000  0.8510694300000000  0.2311103300000000   0.3872568900000000  0.1489305700000000  0.7311103299999999   0.1127431100000000  0.6489305700000000  0.2311103300000000   0.8872568900000000  0.3510694300000000  0.7311103299999999   0.5442523500000001  0.7949913800000000  0.7701580100000001   0.4557476500000000  0.2050086200000000  0.2701580100000000   0.0442523500000000  0.7050086200000000  0.7701580100000001   0.9557476499999999  0.2949913800000000  0.2701580100000000   0.8014621900000000  0.6345134700000000  0.1120175300000000   0.1985378100000000  0.3654865300000000  0.6120175299999999   0.3014621900000000  0.8654865300000000  0.1120175300000000   0.6985378099999999  0.1345134700000000  0.6120175299999999vasp-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     1     3     2 0.000 0.000 0.000