# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9cbc8441-9bab-44b7-8f1c-1dc7aed76e4c/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 CsInS2 / C2/c (15) / materials id 559459](https://mdr.nims.go.jp/datasets/624ee0de-aca8-4507-ac63-468621fb9952)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 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 Cs In S   1.0    11.1441133299999997    0.0000000000000000   -0.0062639000000000     0.0000000000000000   11.1442958900000004    0.0000000000000000    -2.7862109700000000    0.0000000000000000   16.0002354699999998 Cs In S  16  16  32Direct   0.4638591500000000  0.8122237900000000  0.1074222500000000   0.2144314200000000  0.0618343900000000  0.1081475000000000   0.7855685800000000  0.9381656100000000  0.8918525000000000   0.7855685800000000  0.0618343900000000  0.3918525000000000   0.5361408500000000  0.8122237900000000  0.3925777500000000   0.5361408500000000  0.1877762100000000  0.8925777500000001   0.4638591500000000  0.1877762100000000  0.6074222499999999   0.2144314200000000  0.9381656100000000  0.6081475000000001   0.9638591500000000  0.3122237900000000  0.1074222500000000   0.7144314199999999  0.5618343900000000  0.1081475000000000   0.2855685800000000  0.4381656100000000  0.8918525000000000   0.2855685800000000  0.5618343900000000  0.3918525000000000   0.0361408500000000  0.3122237900000000  0.3925777500000000   0.0361408500000000  0.6877762100000000  0.8925777500000001   0.9638591500000000  0.6877762100000000  0.6074222499999999   0.7144314199999999  0.4381656100000000  0.6081475000000001   0.8544621100000001  0.9366474500000000  0.1646601600000000   0.3970049200000000  0.8118190000000001  0.8350822200000000   0.1455378900000000  0.9366474500000000  0.3353398400000000   0.6029950800000000  0.8118190000000001  0.6649177800000000   0.1455378900000000  0.0633525500000000  0.8353398400000001   0.8544621100000001  0.0633525500000000  0.6646601599999999   0.3970049200000000  0.1881810000000000  0.3350822200000000   0.6029950800000000  0.1881810000000000  0.1649177800000000   0.3544621100000000  0.4366474500000000  0.1646601600000000   0.8970049200000000  0.3118190000000000  0.8350822200000000   0.6455378899999999  0.4366474500000000  0.3353398400000000   0.1029950800000000  0.3118190000000000  0.6649177800000000   0.6455378899999999  0.5633525500000001  0.8353398400000001   0.3544621100000000  0.5633525500000001  0.6646601599999999   0.8970049200000000  0.6881809999999999  0.3350822200000000   0.1029950800000000  0.6881809999999999  0.1649177800000000   0.5000000000000000  0.5721851600000001  0.2500000000000000   0.4554866500000000  0.3126162100000000  0.0705894100000000   0.5445133500000000  0.3126162100000000  0.4294105900000000   0.7400603100000001  0.1877703900000000  0.7496390600000000   0.4554866500000000  0.6873837899999999  0.5705894100000000   0.7055908700000000  0.0627448600000000  0.0719982900000000   0.5445133500000000  0.6873837899999999  0.9294105900000000   0.2944091300000000  0.9372551400000000  0.9280017100000000   0.5000000000000000  0.9475117100000000  0.7500000000000000   0.7055908700000000  0.9372551400000000  0.5719982900000000   0.7400603100000001  0.8122296099999999  0.2496390600000000   0.2599396900000000  0.1877703900000000  0.7503609400000000   0.5000000000000000  0.4278148400000000  0.7500000000000000   0.5000000000000000  0.0524882900000000  0.2500000000000000   0.2599396900000000  0.8122296099999999  0.2503609400000000   0.2944091300000000  0.0627448600000000  0.4280017100000000   0.0000000000000000  0.0721851600000000  0.2500000000000000   0.9554866500000000  0.8126162100000001  0.0705894100000000   0.0445133500000000  0.8126162100000001  0.4294105900000000   0.2400603100000000  0.6877703900000001  0.7496390600000000   0.9554866500000000  0.1873837900000000  0.5705894100000000   0.2055908700000000  0.5627448600000000  0.0719982900000000   0.0445133500000000  0.1873837900000000  0.9294105900000000   0.7944091300000000  0.4372551400000000  0.9280017100000000   0.0000000000000000  0.4475117100000000  0.7500000000000000   0.2055908700000000  0.4372551400000000  0.5719982900000000   0.2400603100000000  0.3122296100000000  0.2496390600000000   0.7599396899999999  0.6877703900000001  0.7503609400000000   0.0000000000000000  0.9278148400000000  0.7500000000000000   0.0000000000000000  0.5524882900000000  0.2500000000000000   0.7599396899999999  0.3122296100000000  0.2503609400000000   0.7944091300000000  0.5627448600000000  0.4280017100000000vasp-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     2     1 0.000 0.000 0.000