# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a1d7f842-ec28-4dfd-a701-3c62ff889037/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 CsSiTe3 / Cc (9) / materials id 570957](https://mdr.nims.go.jp/datasets/b52cff1d-2c9c-4e5c-87dc-5d221d1fb434)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 318.948500     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 Cs Si Te   1.0     8.4165947600000006    0.0000000000000000   -0.0134056600000000     0.0000000000000000   13.6680566100000007    0.0000000000000000    -2.4636728799999998    0.0000000000000000   13.0795855499999991 Cs Si Te   8   8  24Direct   0.5297354000000001  0.7517757200000000  0.1919645900000000   0.4350883900000000  0.0904147900000000  0.4133668800000000   0.5297354000000001  0.2482242800000000  0.6919645900000000   0.4350883900000000  0.9095852100000000  0.9133668800000000   0.0297354000000000  0.2517757200000000  0.1919645900000000   0.9350883900000000  0.5904147900000001  0.4133668800000000   0.0297354000000000  0.7482242800000001  0.6919645900000000   0.9350883900000000  0.4095852100000000  0.9133668800000000   0.8871855300000000  0.9430947600000000  0.3890609300000000   0.5210609399999999  0.4197034600000000  0.1303047000000000   0.5210609399999999  0.5802965400000000  0.6303046999999999   0.8871855300000000  0.0569052400000000  0.8890609300000000   0.3871855300000000  0.4430947600000000  0.3890609300000000   0.0210609400000000  0.9197034600000000  0.1303047000000000   0.0210609400000000  0.0802965400000000  0.6303046999999999   0.3871855300000000  0.5569052400000001  0.8890609300000000   0.7896250000000000  0.9967353300000000  0.2016147600000000   0.5852984000000000  0.2612629300000000  0.2236270300000000   0.6987589599999999  0.8416636700000000  0.4636340100000000   0.1699918800000000  0.8658065100000000  0.4166851000000000   0.6987589599999999  0.1583363300000000  0.9636340100000000   0.2612285400000000  0.0261712900000000  0.1320112000000000   0.7896250000000000  0.0032646700000000  0.7016147600000000   0.2612285400000000  0.9738287100000000  0.6320112000000000   0.5852984000000000  0.7387370700000000  0.7236270300000001   0.4080269500000000  0.3782423500000000  0.9456307800000000   0.4080269500000000  0.6217576499999999  0.4456307800000000   0.1699918800000000  0.1341934900000000  0.9166851000000000   0.2896250000000000  0.4967353300000000  0.2016147600000000   0.0852984000000000  0.7612629300000000  0.2236270300000000   0.1987589600000000  0.3416636700000000  0.4636340100000000   0.6699918800000000  0.3658065100000000  0.4166851000000000   0.1987589600000000  0.6583363300000000  0.9636340100000000   0.7612285400000001  0.5261712900000000  0.1320112000000000   0.2896250000000000  0.5032646700000001  0.7016147600000000   0.7612285400000001  0.4738287100000000  0.6320112000000000   0.0852984000000000  0.2387370700000000  0.7236270300000001   0.9080269500000000  0.8782423500000001  0.9456307800000000   0.9080269500000000  0.1217576500000000  0.4456307800000000   0.6699918800000000  0.6341934900000000  0.9166851000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 318.948500     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     1 0.000 0.000 0.000