# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/107086b3-d43a-4f49-86d4-ec6e8800e6a4/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 Rb3B12H12Cl / R-3m (166) / materials id 24798](https://mdr.nims.go.jp/datasets/f75319ce-880c-4ac6-908e-9fb766718a88)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  36</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   3</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   9</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 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 H B Cl Rb   1.0     9.9429240199999995    0.0000000000000000    0.0000000000000000    -4.9714620099999998    8.6108247900000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2353500299999993 H B Cl Rb  36  36   3   9Direct   0.6633341300000000  0.8316670700000000  0.6162932100000000   0.1683329300000000  0.3366658700000000  0.6162932100000000   0.1683329300000000  0.8316670700000000  0.6162932100000000   0.8316670700000000  0.1683329300000000  0.3837067900000000   0.7961759900000001  0.8980880000000000  0.7957410499999999   0.1019120000000000  0.2038240100000000  0.7957410499999999   0.1019120000000000  0.8980880000000000  0.7957410499999999   0.8980880000000000  0.1019120000000000  0.2042589500000000   0.2038240100000000  0.1019120000000000  0.2042589500000000   0.8980880000000000  0.7961759900000001  0.2042589500000000   0.3366658700000000  0.1683329300000000  0.3837067900000000   0.8316670700000000  0.6633341300000000  0.3837067900000000   0.3300008000000000  0.1650004000000000  0.9496265400000000   0.8349996000000000  0.6699992000000000  0.9496265400000000   0.8349996000000000  0.1650004000000000  0.9496265400000000   0.4983337400000000  0.5016662599999999  0.7170401300000000   0.4628426500000000  0.2314213400000000  0.1290743800000000   0.7685786600000000  0.5371573500000000  0.1290743800000000   0.7685786600000000  0.2314213400000000  0.1290743800000000   0.5647546700000000  0.4352453300000000  0.5375922900000000   0.8704906800000000  0.4352453300000000  0.5375922900000000   0.5647546700000000  0.1295093200000000  0.5375922900000000   0.0033325400000000  0.5016662599999999  0.7170401300000000   0.4983337400000000  0.9966674599999999  0.7170401300000000   0.9966674599999999  0.4983337400000000  0.2829598700000000   0.5016662599999999  0.0033325400000000  0.2829598700000000   0.5016662599999999  0.4983337400000000  0.2829598700000000   0.1650004000000000  0.8349996000000000  0.0503734600000000   0.1295093200000000  0.5647546700000000  0.4624077100000000   0.4352453300000000  0.8704906800000000  0.4624077100000000   0.4352453300000000  0.5647546700000000  0.4624077100000000   0.2314213400000000  0.7685786600000000  0.8709256200000000   0.5371573500000000  0.7685786600000000  0.8709256200000000   0.2314213400000000  0.4628426500000000  0.8709256200000000   0.6699992000000000  0.8349996000000000  0.0503734600000000   0.1650004000000000  0.3300008000000000  0.0503734600000000   0.7627919000000000  0.2372081000000000  0.3617062700000000   0.2372081000000000  0.7627919000000000  0.6382937300000000   0.2372081000000000  0.4744161900000000  0.6382937300000000   0.5255838100000000  0.7627919000000000  0.6382937300000000   0.1185409200000000  0.0592704500000000  0.1191378700000000   0.9407295500000000  0.8814590800000000  0.1191378700000000   0.9407295500000000  0.0592704500000000  0.1191378700000000   0.0592704500000000  0.9407295500000000  0.8808621300000000   0.8814590800000000  0.9407295500000000  0.8808621300000000   0.0592704500000000  0.1185409200000000  0.8808621300000000   0.4744161900000000  0.2372081000000000  0.3617062700000000   0.7627919000000000  0.5255838100000000  0.3617062700000000   0.4294585700000000  0.5705414300000000  0.6950396100000000   0.9038747600000000  0.0961252400000000  0.9716270600000000   0.9038747600000000  0.8077495299999999  0.9716270600000000   0.1922504700000000  0.0961252400000000  0.9716270600000000   0.7852075900000000  0.3926037900000000  0.4524712100000000   0.6073962100000000  0.2147924100000000  0.4524712100000000   0.6073962100000000  0.3926037900000000  0.4524712100000000   0.7259371200000000  0.2740628800000000  0.2141954600000000   0.5481257399999999  0.2740628800000000  0.2141954600000000   0.7259371200000000  0.4518742600000000  0.2141954600000000   0.1410828600000000  0.5705414300000000  0.6950396100000000   0.4294585700000000  0.8589171400000000  0.6950396100000000   0.0961252400000000  0.9038747600000000  0.0283729400000000   0.5705414300000000  0.4294585700000000  0.3049603900000000   0.5705414300000000  0.1410828600000000  0.3049603900000000   0.8589171400000000  0.4294585700000000  0.3049603900000000   0.4518742600000000  0.7259371200000000  0.7858045400000000   0.2740628800000000  0.5481257399999999  0.7858045400000000   0.2740628800000000  0.7259371200000000  0.7858045400000000   0.3926037900000000  0.6073962100000000  0.5475287900000000   0.2147924100000000  0.6073962100000000  0.5475287900000000   0.3926037900000000  0.7852075900000000  0.5475287900000000   0.8077495299999999  0.9038747600000000  0.0283729400000000   0.0961252400000000  0.1922504700000000  0.0283729400000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.1666666700000000  0.3333333300000000  0.3333333300000000   0.8333333300000000  0.1666666700000000  0.6666666700000000   0.6666666700000000  0.8333333300000000  0.3333333300000000   0.8333333300000000  0.6666666700000000  0.6666666700000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.3333333300000000  0.1666666700000000  0.6666666700000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.1666666700000000  0.8333333300000000  0.3333333300000000   0.0000000000000000  0.5000000000000000  0.0000000000000000vasp-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     2 0.000 0.000 0.000