# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1b33409d-d1de-4c78-aadb-79e8d09ac302/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 Rb3GaP2 / Pbca (61) / materials id 29363](https://mdr.nims.go.jp/datasets/4ee92187-1e9c-4123-8b86-bc02e2cb7d15)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  48</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 = 367.498300     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 P Ga Rb   1.0     9.0939116900000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.5959150700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   24.7291890800000012 P Ga Rb  32  16  48Direct   0.1870063300000000  0.9539280100000000  0.3339584800000000   0.6870063300000000  0.5460719900000000  0.6660415200000001   0.8129936700000000  0.4539280100000000  0.1660415200000000   0.3129936700000000  0.0460719900000000  0.8339584799999999   0.8129936700000000  0.0460719900000000  0.6660415200000001   0.3129936700000000  0.4539280100000000  0.3339584800000000   0.1870063300000000  0.5460719900000000  0.8339584799999999   0.6870063300000000  0.9539280100000000  0.1660415200000000   0.0793936100000000  0.6835631799999999  0.1957156100000000   0.5793936100000000  0.8164368200000001  0.8042843900000000   0.9206063900000000  0.1835631800000000  0.3042843900000000   0.4206063900000000  0.3164368200000000  0.6957156099999999   0.9206063900000000  0.3164368200000000  0.8042843900000000   0.4206063900000000  0.1835631800000000  0.1957156100000000   0.0793936100000000  0.8164368200000001  0.6957156099999999   0.5793936100000000  0.6835631799999999  0.3042843900000000   0.6763669400000001  0.4559032300000000  0.3969431800000000   0.1763669400000000  0.0440967700000000  0.6030568199999999   0.3236330600000000  0.9559032300000000  0.1030568200000000   0.8236330600000000  0.5440967700000000  0.8969431800000001   0.3236330600000000  0.5440967700000000  0.6030568199999999   0.8236330600000000  0.9559032300000000  0.3969431800000000   0.6763669400000001  0.0440967700000000  0.8969431800000001   0.1763669400000000  0.4559032300000000  0.1030568200000000   0.1210026700000000  0.7638192100000000  0.4566221200000000   0.6210026700000000  0.7361807899999999  0.5433778800000000   0.8789973300000000  0.2638192100000000  0.0433778800000000   0.3789973300000000  0.2361807900000000  0.9566221200000000   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0.1234111900000000  0.5982883000000000   0.4500084100000000  0.3765888100000000  0.4017117000000000   0.0499915900000000  0.6234111900000000  0.9017117000000000   0.5499915900000000  0.8765888100000000  0.0982883000000000   0.2133031800000000  0.6841190400000000  0.3292372800000000   0.7133031800000000  0.8158809600000000  0.6707627199999999   0.7866968200000000  0.1841190400000000  0.1707627200000000   0.2866968200000000  0.3158809600000000  0.8292372800000000   0.7866968200000000  0.3158809600000000  0.6707627199999999   0.2866968200000000  0.1841190400000000  0.3292372800000000   0.2133031800000000  0.8158809600000000  0.8292372800000000   0.7133031800000000  0.6841190400000000  0.1707627200000000   0.7832021200000000  0.6798639500000000  0.4276524900000000   0.2832021200000000  0.8201360500000000  0.5723475099999999   0.2167978800000000  0.1798639500000000  0.0723475100000000   0.7167978800000000  0.3201360500000000  0.9276524900000001   0.2167978800000000  0.3201360500000000  0.5723475099999999   0.7167978800000000  0.1798639500000000  0.4276524900000000   0.7832021200000000  0.8201360500000000  0.9276524900000001   0.2832021200000000  0.6798639500000000  0.0723475100000000   0.8927369200000000  0.5403442899999999  0.2916214900000000   0.3927369200000000  0.9596557100000001  0.7083785100000000   0.1072630800000000  0.0403442900000000  0.2083785100000000   0.6072630800000001  0.4596557100000000  0.7916214900000000   0.1072630800000000  0.4596557100000000  0.7083785100000000   0.6072630800000001  0.0403442900000000  0.2916214900000000   0.8927369200000000  0.9596557100000001  0.7916214900000000   0.3927369200000000  0.5403442899999999  0.2083785100000000   0.3612989200000000  0.5928129799999999  0.4719181300000000   0.8612989200000000  0.9071870200000000  0.5280818700000001   0.6387010799999999  0.0928129800000000  0.0280818700000000   0.1387010800000000  0.4071870200000000  0.9719181300000000   0.6387010799999999  0.4071870200000000  0.5280818700000001   0.1387010800000000  0.0928129800000000  0.4719181300000000   0.3612989200000000  0.9071870200000000  0.9719181300000000   0.8612989200000000  0.5928129799999999  0.0280818700000000   0.8607661700000000  0.8318047000000000  0.2753975200000000   0.3607661700000000  0.6681953000000000  0.7246024799999999   0.1392338300000000  0.3318047000000000  0.2246024800000000   0.6392338300000000  0.1681953000000000  0.7753975200000001   0.1392338300000000  0.1681953000000000  0.7246024799999999   0.6392338300000000  0.3318047000000000  0.2753975200000000   0.8607661700000000  0.6681953000000000  0.7753975200000001   0.3607661700000000  0.8318047000000000  0.2246024800000000   0.4623934200000000  0.8519734600000000  0.4141426500000000   0.9623934200000001  0.6480265400000000  0.5858573499999999   0.5376065799999998  0.3519734600000000  0.0858573500000000   0.0376065800000000  0.1480265400000000  0.9141426500000001   0.5376065799999998  0.1480265400000000  0.5858573499999999   0.0376065800000000  0.3519734600000000  0.4141426500000000   0.4623934200000000  0.6480265400000000  0.9141426500000001   0.9623934200000001  0.8519734600000000  0.0858573500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     1     1 0.000 0.000 0.000