# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2bbb6621-41a1-442c-afef-da56edde312e/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 La6Ti2S8O5 / P2_1/m (11) / materials id 554286](https://mdr.nims.go.jp/datasets/b20d199a-fb07-4ac3-adf3-2e882c0ae7c7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  30</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 La Ti S O   1.0    12.5589503699999998    0.0000000000000000    0.0001517600000000     0.0000000000000000    3.9796527600000000    0.0000000000000000    -1.9861962500000001    0.0000000000000000   16.1111574299999987 La Ti S O  12   4  16  10Direct   0.8206026700000000  0.2500000000000000  0.1478686600000000   0.1054866000000000  0.2500000000000000  0.6260557600000001   0.4326434200000000  0.2500000000000000  0.6179240100000001   0.8945134000000000  0.7500000000000000  0.3739442400000000   0.1793973300000000  0.7500000000000000  0.8521313400000000   0.1146667900000000  0.7500000000000000  0.1030266200000000   0.5002142400000000  0.7500000000000000  0.1200305500000000   0.5673565800000000  0.7500000000000000  0.3820759900000000   0.8853332100000000  0.2500000000000000  0.8969733800000000   0.4997857600000000  0.2500000000000000  0.8799694500000000   0.7688854000000001  0.2500000000000000  0.6021706499999999   0.2311146000000000  0.7500000000000000  0.3978293500000000   0.0580508000000000  0.2500000000000000  0.2743197200000000   0.3481727100000000  0.2500000000000000  0.2680688100000000   0.6518272899999999  0.7500000000000000  0.7319311900000001   0.9419492000000000  0.7500000000000000  0.7256802800000000   0.0685092800000000  0.2500000000000000  0.4386844300000000   0.2646400000000000  0.7500000000000000  0.5762640600000000   0.5865051299999999  0.7500000000000000  0.5671977100000001   0.7237625400000001  0.7500000000000000  0.2314256000000000   0.6952426500000000  0.7500000000000000  0.8741038800000001   0.1088868200000000  0.2500000000000000  0.9662719000000000   0.8911131800000001  0.7500000000000000  0.0337281000000000   0.9314907200000000  0.7500000000000000  0.5613155700000000   0.7353600000000000  0.2500000000000000  0.4237359400000000   0.5328001900000000  0.2500000000000000  0.2542159400000000   0.6138203300000000  0.2500000000000000  0.0454756200000000   0.3047573500000000  0.2500000000000000  0.1258961200000000   0.3861796700000000  0.7500000000000000  0.9545243800000000   0.2762374600000000  0.2500000000000000  0.7685744000000000   0.4671998100000000  0.7500000000000000  0.7457840600000001   0.4134948700000000  0.2500000000000000  0.4328022900000000   0.2129180200000000  0.2500000000000000  0.3083824200000000   0.3523357300000000  0.7500000000000000  0.2835971800000000   0.0434243700000000  0.2500000000000000  0.1596305600000000   0.9565756300000000  0.7500000000000000  0.8403694400000000   0.0865761800000000  0.7500000000000000  0.7126173800000000   0.6476642699999999  0.2500000000000000  0.7164028200000000   0.9134238200000000  0.2500000000000000  0.2873826200000000   0.7870819800000000  0.7500000000000000  0.6916175800000000   0.9327416400000000  0.2500000000000000  0.7186218000000000   0.0672583600000000  0.7500000000000000  0.2813782000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     5     1 0.000 0.000 0.000