# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d65111d8-3337-4b53-915b-0bcd2df24f06/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 CaAlH5 / P2_1/c (14) / materials id 966582](https://mdr.nims.go.jp/datasets/ae5a0f6b-cc13-4f9f-bc64-2667fbb4e4dd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  80</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 325.000000     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 Ca Al H   1.0     8.1838298599999995    0.0000000000000000   -0.0231466100000000     0.0000000000000000    6.7606445800000001    0.0000000000000000    -7.6168235099999997    0.0000000000000000    9.4950043500000003 Ca Al H   8   8  40Direct   0.7868232900000001  0.7289688599999999  0.5445035899999999   0.2131767100000000  0.2289688600000000  0.9554964100000000   0.2131767100000000  0.2710311400000000  0.4554964100000000   0.7868232900000001  0.7710311400000001  0.0445035900000000   0.3455745300000000  0.7727456300000000  0.6530322600000000   0.6544254700000001  0.2727456300000000  0.8469677400000000   0.6544254700000001  0.2272543700000000  0.3469677400000000   0.3455745300000000  0.7272543700000000  0.1530322600000000   0.2200572400000000  0.7224111600000001  0.8455854500000000   0.7799427600000000  0.2224111600000000  0.6544145500000000   0.7799427600000000  0.2775888400000000  0.1544145500000000   0.2200572400000000  0.7775888399999999  0.3455854500000000   0.8081960900000000  0.8101215700000000  0.8103495199999999   0.1918039100000000  0.3101215700000000  0.6896504800000001   0.1918039100000000  0.1898784300000000  0.1896504800000000   0.8081960900000000  0.6898784300000000  0.3103495200000000   0.0030483100000000  0.8023167800000000  0.9872096400000000   0.9969516899999999  0.3023167800000000  0.5127903600000000   0.9969516899999999  0.1976832200000000  0.0127903600000000   0.0030483100000000  0.6976832200000000  0.4872096400000000   0.6065174700000000  0.7982623300000000  0.6333869999999999   0.3934825300000000  0.2982623300000000  0.8666130000000000   0.3934825300000000  0.2017376700000000  0.3666130000000000   0.6065174700000000  0.7017376700000000  0.1333870000000000   0.6865568900000000  0.8851386100000000  0.3332634000000000   0.3134431100000000  0.3851386100000000  0.1667366000000000   0.3134431100000000  0.1148613900000000  0.6667366000000000   0.6865568900000000  0.6148613900000000  0.8332634000000000   0.1143231400000000  0.8675506800000000  0.6982762499999999   0.8856768600000000  0.3675506800000000  0.8017237500000001   0.8856768600000000  0.1324493200000000  0.3017237500000000   0.1143231400000000  0.6324493200000000  0.1982762500000000   0.1037740100000000  0.5368944300000000  0.7052223300000000   0.8962259900000000  0.0368944300000000  0.7947776700000000   0.8962259900000000  0.4631055700000000  0.2947776700000000   0.1037740100000000  0.9631055700000000  0.2052223300000000   0.2832524600000000  0.9046867700000000  0.9629623100000000   0.7167475400000001  0.4046867700000000  0.5370376900000000   0.7167475400000001  0.0953132300000000  0.0370376900000000   0.2832524600000000  0.5953132300000000  0.4629623100000000   0.2675701100000000  0.5529963200000000  0.9651297000000000   0.7324298899999999  0.0529963200000000  0.5348703000000000   0.7324298899999999  0.4470036800000000  0.0348703000000000   0.2675701100000000  0.9470036800000000  0.4651297000000000   0.6499446600000001  0.9393778000000000  0.8373714700000000   0.3500553400000000  0.4393778000000000  0.6626285300000000   0.3500553400000000  0.0606222000000000  0.1626285300000000   0.6499446600000001  0.5606222000000001  0.3373714700000000   0.4470864400000000  0.7075882000000000  0.8706009200000000   0.5529135600000000  0.2075882000000000  0.6293990800000000   0.5529135600000000  0.2924118000000000  0.1293990800000000   0.4470864400000000  0.7924118000000000  0.3706009200000000   0.9533848100000000  0.6908282700000000  0.7746554999999999   0.0466151900000000  0.1908282700000000  0.7253445000000001   0.0466151900000000  0.3091717300000000  0.2253445000000000   0.9533848100000000  0.8091717300000000  0.2746555000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 325.000000     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     3     3     2 0.000 0.000 0.000