# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d03f6b56-c0e7-41bb-b5aa-62923a0bae20/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 Rb3Bi2I9 / Pc (7) / materials id 29895](https://mdr.nims.go.jp/datasets/86b68b9d-ff06-4c9a-848e-0cc56a5e44b0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  72</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 228.341100     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 Rb I Bi   1.0    14.6106402499999994    0.0000000000000000    0.0333315800000000     0.0000000000000000    8.1188118100000004    0.0000000000000000   -13.9782605699999998    0.0000000000000000   20.9522217099999999 Rb I Bi  12  36   8Direct   0.3447005800000000  0.7793212899999999  0.5468207899999999   0.3447005800000000  0.2206787100000000  0.0468207900000000   0.9468383800000000  0.2771195000000000  0.5981793900000000   0.9468383800000000  0.7228805000000000  0.0981793900000000   0.9990395900000000  0.2188779200000000  0.3729936200000000   0.9990395900000000  0.7811220800000001  0.8729936200000000   0.6748499299999999  0.2228905300000000  0.7079587100000000   0.6748499299999999  0.7771094700000000  0.2079587100000000   0.6226590500000000  0.7188774200000000  0.4331511000000000   0.6226590500000000  0.2811225800000000  0.9331511000000000   0.2769981800000000  0.7206878100000000  0.7593256700000000   0.2769981800000000  0.2793121900000000  0.2593256700000000   0.3957345600000000  0.3245415300000000  0.5734268499999999   0.8351604900000000  0.4353200700000000  0.4368309000000000   0.0725009100000000  0.3447327800000000  0.9085529700000000   0.0725009100000000  0.6552672200000000  0.4085529700000000   0.8933013900000000  0.1736394900000000  0.0718394600000000   0.8933013900000000  0.8263605100000000  0.5718394600000001   0.1637925600000000  0.4478129400000000  0.0963827600000000   0.1637925600000000  0.5521870600000001  0.5963827600000000   0.4986189700000000  0.5608933500000000  0.2680841700000000   0.4986189700000000  0.4391066500000000  0.7680841700000001   0.5954748999999999  0.0540389600000000  0.0658765800000000   0.8351604900000000  0.5646799300000001  0.9368309000000000   0.1230743600000000  0.9391012200000000  0.0380623300000000   0.1230743600000000  0.0608987800000000  0.5380623300000000   0.9360652200000000  0.9507516300000000  0.2323350500000000   0.9360652200000000  0.0492483700000000  0.7323350500000000   0.5492021100000000  0.8447370000000000  0.8975950900000000   0.5492021100000000  0.1552630000000000  0.3975950900000000   0.3662082700000000  0.4315804000000000  0.9080236500000000   0.3662082700000000  0.5684196000000000  0.4080236500000000   0.4578985100000000  0.0521856400000000  0.2097612800000000   0.4578985100000000  0.9478143600000000  0.7097612799999999   0.2554855100000000  0.9315879200000000  0.8981160900000000   0.2554855100000000  0.0684120800000000  0.3981160900000000   0.0262199000000000  0.4459467900000000  0.2402707400000000   0.0262199000000000  0.5540532100000000  0.7402707399999999   0.7865344400000001  0.9353171500000000  0.3693096700000000   0.7865344400000001  0.0646828500000000  0.8693096700000000   0.6856180300000000  0.5492346400000000  0.0738027900000000   0.6856180300000000  0.4507653600000000  0.5738027900000000   0.7283961700000000  0.3263631500000000  0.2343041600000000   0.7283961700000000  0.6736368500000001  0.7343041600000000   0.2259470500000000  0.1754680400000000  0.7327124100000000   0.2259470500000000  0.8245319600000001  0.2327124100000000   0.5954748999999999  0.9459610400000000  0.5658765800000001   0.3957345600000000  0.6754584699999999  0.0734268500000000   0.1385283100000000  0.2490396100000000  0.8117400800000000   0.1385283100000000  0.7509603900000000  0.3117400800000000   0.9861088700000000  0.7611680900000000  0.4951284800000000   0.9861088700000000  0.2388319100000000  0.9951284800000000   0.6355816900000000  0.7388326300000000  0.8110172700000000   0.6355816900000000  0.2611673700000000  0.3110172700000000   0.4831620200000000  0.2509672300000000  0.4943979800000000   0.4831620200000000  0.7490327700000000  0.9943979800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 228.341100     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