# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b48f63d1-62a3-40b8-a31b-d1f048c41f3b/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 In5Cl9 / R-3c (167) / materials id 28112](https://mdr.nims.go.jp/datasets/659ca132-2635-4438-9a07-75c53d887d92)

## 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>  30</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </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   1.0    12.1966738100000001    0.0000000000000000    0.0000000000000000    -6.0983368999999996   10.5626293600000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.3043002100000010 Cl In  54  30Direct   0.3462639600000000  0.8528751900000000  0.0802145400000000   0.1471248100000000  0.4933887700000000  0.0802145400000000   0.5066112300000001  0.6537360400000001  0.0802145400000000   0.9870693800000000  0.1732778900000000  0.0864521300000000   0.8267221100000000  0.8137914700000000  0.0864521300000000   0.1862085300000000  0.0129306200000000  0.0864521300000000   0.3204027100000000  0.4804581400000000  0.2531188000000000   0.5195418600000000  0.8399445600000000  0.2531188000000000   0.1600554400000000  0.6795972900000000  0.2531188000000000   0.6795972900000000  0.1600554400000000  0.2468812000000000   0.1747949800000000  0.5081283100000000  0.4166666700000000   0.3333333300000000  0.8252050200000001  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0.3462639600000000  0.9197854599999999   0.0129306200000000  0.8267221100000000  0.9135478700000000   0.5081283100000000  0.1747949800000000  0.0833333300000000   0.6666666700000000  0.4918716900000000  0.0833333300000000   0.8252050200000001  0.3333333300000000  0.0833333300000000   0.8252050200000001  0.4918716900000000  0.5833333300000000   0.6666666700000000  0.1747949800000000  0.5833333300000000   0.5081283100000000  0.3333333300000000  0.5833333300000000   0.8137914700000000  0.9870693800000000  0.9135478700000000   0.1732778900000000  0.1862085300000000  0.9135478700000000   0.3333333300000000  0.6666666700000000  0.5208065100000000   0.3333333300000000  0.6666666700000000  0.3125268200000000   0.3333333300000000  0.6666666700000000  0.8125268200000000   0.3333333300000000  0.6666666700000000  0.0208065100000000   0.6666666700000000  0.0218439000000000  0.0833333300000000   0.9781561000000000  0.6448227700000000  0.0833333300000000   0.3551772300000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.3114894300000000  0.2500000000000000   0.6885105700000000  0.6885105700000000  0.2500000000000000   0.3114894300000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.8541398500000000   0.0000000000000000  0.0000000000000000  0.6458601500000001   0.0000000000000000  0.0000000000000000  0.1458601500000000   0.0000000000000000  0.0000000000000000  0.3541398500000000   0.3333333300000000  0.3551772300000000  0.4166666700000000   0.6448227700000000  0.9781561000000000  0.4166666700000000   0.0218439000000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.6448227700000000  0.5833333300000000   0.3551772300000000  0.0218439000000000  0.5833333300000000   0.9781561000000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.1874731800000000   0.6666666700000000  0.3333333300000000  0.9791934900000000   0.6666666700000000  0.3333333300000000  0.4791934900000000   0.6666666700000000  0.3333333300000000  0.6874731800000000   0.0000000000000000  0.6885105700000000  0.7500000000000000   0.3114894300000000  0.3114894300000000  0.7500000000000000   0.6885105700000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.9781561000000000  0.9166666700000000   0.0218439000000000  0.3551772300000000  0.9166666700000000   0.6448227700000000  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