# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/336cb443-0781-41c4-b6e0-2ee63105b6f8/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 Cs(BBr)6 / R-3 (148) / materials id 569897](https://mdr.nims.go.jp/datasets/55258765-7371-4a20-a051-d04b65a989ae)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  72</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  72</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 B Br   1.0     9.8572594999999996    0.0000001100000000    0.0000000000000000    -4.9286298300000002    8.5366371000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   47.9355370500000006 Cs B Br  12  72  72Direct   0.0000000000000000  0.0000000000000000  0.3737868800000000   0.3333333300000000  0.6666666700000000  0.4576965200000000   0.6666666700000000  0.3333333300000000  0.5423034799999999   0.0000000000000000  0.0000000000000000  0.6262131200000001   0.6666666700000000  0.3333333300000000  0.7071202100000000   0.0000000000000000  0.0000000000000000  0.7910298500000000   0.3333333300000000  0.6666666700000000  0.8756368200000000   0.6666666700000000  0.3333333300000000  0.9595464500000001   0.3333333300000000  0.6666666700000000  0.0404535500000000   0.6666666700000000  0.3333333300000000  0.1243631800000000   0.0000000000000000  0.0000000000000000  0.2089701500000000   0.3333333300000000  0.6666666700000000  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0.7330739100000000  0.1506608000000000  0.7727844699999999   0.0835030200000000  0.3961856900000000  0.9846566800000000   0.4175869000000000  0.2669260900000000  0.7727844699999999   0.7295190300000001  0.9793493700000000  0.6820099900000001   0.3698621900000000  0.9295126700000000  0.8180382200000000   0.3126827100000000  0.9164969800000000  0.9846566800000000   0.2669260900000000  0.8493392000000000  0.2272155300000000   0.5824131000000000  0.7330739100000000  0.2272155300000000   0.2704809700000000  0.0206506300000000  0.3179900100000000   0.4717957600000000  0.3843318400000000  0.2729283500000000   0.9295126700000000  0.5596504800000000  0.1819617800000000   0.6156681600000000  0.0874639300000000  0.2729283500000000   0.1506608000000000  0.4175869000000000  0.2272155300000000   0.2263171500000000  0.9634711500000001  0.1513715500000000   0.9164969800000000  0.6038143100000000  0.0153433200000000   0.0509985000000000  0.2458694100000000  0.0604049800000000   0.6873172900000000  0.0835030200000000  0.0153433200000000   0.5160058599999999  0.9157464300000000  0.1061178000000000   0.7371540000000000  0.7736828500000000  0.1513715500000000   0.7541305899999999  0.8051291000000000  0.0604049800000000   0.4403495200000000  0.3698621900000000  0.1819617800000000   0.6301378100000000  0.0704873300000000  0.1819617800000000   0.9125360700000000  0.5282042400000000  0.2729283500000000   0.1948709000000000  0.9490015000000001  0.0604049800000000   0.3997405800000000  0.4839941400000000  0.1061178000000000   0.7501696900000000  0.7295190300000001  0.3179900100000000   0.0842535700000000  0.6002594200000000  0.1061178000000000   0.3961856900000000  0.3126827100000000  0.0153433200000000   0.0365288500000000  0.2628460000000000  0.1513715500000000   0.9793493700000000  0.2498303100000000  0.3179900100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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