# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6173c72f-397f-4159-bada-d44c7adacc5a/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 Cs3In2Cl9 / R-3c (167) / materials id 27172](https://mdr.nims.go.jp/datasets/ac4890a1-9f8f-4a53-b084-46b2a1862fe9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  54</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  12</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  18</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Cl In Cs   1.0    12.6166569000000006    0.0000000000000000    0.0000000000000000    -6.3083284600000002   10.9263453899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.3078666400000003 Cl In Cs  54  12  18Direct   0.3364262000000000  0.8398659700000000  0.0755437800000000   0.1601340300000000  0.4965602300000000  0.0755437800000000   0.5034397700000000  0.6635738000000000  0.0755437800000000   0.9969071300000000  0.1701064300000000  0.0911228900000000   0.8298935700000000  0.8268006999999999  0.0911228900000000   0.1731993000000000  0.0030928700000000  0.0911228900000000   0.3302404600000000  0.4934673600000000  0.2577895500000000   0.5065326400000000  0.8367731000000000  0.2577895500000000   0.1632269000000000  0.6697595400000000  0.2577895500000000   0.6697595400000000  0.1632269000000000  0.2422104500000000   0.1792474600000000  0.5125807900000000  0.4166666700000000   0.3333333300000000  0.8207525400000000  0.4166666700000000   0.4874192100000000  0.6666666700000000  0.4166666700000000   0.4874192100000000  0.8207525400000000  0.9166666700000000   0.3333333300000000  0.5125807900000000  0.9166666700000000   0.1792474600000000  0.6666666700000000  0.9166666700000000   0.4934673600000000  0.3302404600000000  0.2422104500000000   0.8367731000000000  0.5065326400000000  0.2422104500000000   0.0030928700000000  0.1731993000000000  0.4088771100000000   0.8268006999999999  0.8298935700000000  0.4088771100000000   0.1701064300000000  0.9969071300000000  0.4088771100000000   0.6635738000000000  0.5034397700000000  0.4244562200000000   0.4965602300000000  0.1601340300000000  0.4244562200000000   0.8398659700000000  0.3364262000000000  0.4244562200000000   0.9969071300000000  0.8268006999999999  0.5911228900000001   0.1731993000000000  0.1701064300000000  0.5911228900000001   0.8298935700000000  0.0030928700000000  0.5911228900000001   0.3364262000000000  0.4965602300000000  0.5755437800000001   0.8459141299999999  0.8459141299999999  0.7500000000000000   0.0000000000000000  0.1540858700000000  0.7500000000000000   0.1540858700000000  0.0000000000000000  0.7500000000000000   0.1540858700000000  0.1540858700000000  0.2500000000000000   0.0000000000000000  0.8459141299999999  0.2500000000000000   0.8459141299999999  0.0000000000000000  0.2500000000000000   0.1601340300000000  0.6635738000000000  0.5755437800000001   0.5034397700000000  0.8398659700000000  0.5755437800000001   0.6697595400000000  0.5065326400000000  0.7422104500000000   0.4934673600000000  0.1632269000000000  0.7422104500000000   0.8367731000000000  0.3302404600000000  0.7422104500000000   0.3302404600000000  0.8367731000000000  0.7577895500000000   0.1632269000000000  0.4934673600000000  0.7577895500000000   0.5065326400000000  0.6697595400000000  0.7577895500000000   0.6635738000000000  0.1601340300000000  0.9244562199999999   0.8398659700000000  0.5034397700000000  0.9244562199999999   0.4965602300000000  0.3364262000000000  0.9244562199999999   0.0030928700000000  0.8298935700000000  0.9088771100000000   0.5125807900000000  0.1792474600000000  0.0833333300000000   0.6666666700000000  0.4874192100000000  0.0833333300000000   0.8207525400000000  0.3333333300000000  0.0833333300000000   0.8207525400000000  0.4874192100000000  0.5833333300000000   0.6666666700000000  0.1792474600000000  0.5833333300000000   0.5125807900000000  0.3333333300000000  0.5833333300000000   0.8268006999999999  0.9969071300000000  0.9088771100000000   0.1701064300000000  0.1731993000000000  0.9088771100000000   0.3333333300000000  0.6666666700000000  0.5142950500000000   0.3333333300000000  0.6666666700000000  0.3190382800000000   0.3333333300000000  0.6666666700000000  0.8190382800000000   0.3333333300000000  0.6666666700000000  0.0142950500000000   0.0000000000000000  0.0000000000000000  0.8476283800000000   0.0000000000000000  0.0000000000000000  0.6523716200000000   0.0000000000000000  0.0000000000000000  0.1523716200000000   0.0000000000000000  0.0000000000000000  0.3476283800000000   0.6666666700000000  0.3333333300000000  0.1809617200000000   0.6666666700000000  0.3333333300000000  0.9857049500000000   0.6666666700000000  0.3333333300000000  0.4857049500000000   0.6666666700000000  0.3333333300000000  0.6809617200000000   0.6666666700000000  0.9933932100000000  0.0833333300000000   0.0066067900000000  0.6732734600000000  0.0833333300000000   0.3267265400000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.3399401300000000  0.2500000000000000   0.6600598700000000  0.6600598700000000  0.2500000000000000   0.3399401300000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.3267265400000000  0.4166666700000000   0.6732734600000000  0.0066067900000000  0.4166666700000000   0.9933932100000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.6732734600000000  0.5833333300000000   0.3267265400000000  0.9933932100000000  0.5833333300000000   0.0066067900000000  0.3333333300000000  0.5833333300000000   0.0000000000000000  0.6600598700000000  0.7500000000000000   0.3399401300000000  0.3399401300000000  0.7500000000000000   0.6600598700000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.0066067900000000  0.9166666700000000   0.9933932100000000  0.3267265400000000  0.9166666700000000   0.6732734600000000  0.6666666700000000  0.9166666700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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