# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6217a183-1117-4550-80a6-a6606c662e7e/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 Rb2NaAl6F21 / C2 (5) / materials id 560570](https://mdr.nims.go.jp/datasets/8cd63645-803e-4bdc-801a-18741f2944f8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  84</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Rb Na Al F   1.0    12.0980394899999997    0.0000000000000000    0.0050004100000000     0.0000000000000000    7.0038126700000003    0.0000000000000000    -4.0230053799999999    0.0000000000000000    9.3770738700000003 Rb Na Al F   4   2  12  42Direct   0.8622384000000000  0.0128214200000000  0.0913898200000000   0.1377616000000000  0.0128214200000000  0.9086101800000000   0.3622384000000000  0.5128214200000000  0.0913898200000000   0.6377615999999999  0.5128214200000000  0.9086101800000000   0.5000000000000000  0.9894786100000000  0.0000000000000000   0.0000000000000000  0.4894786100000000  0.0000000000000000   0.3133190700000000  0.2275509300000000  0.6929353200000000   0.6866809300000001  0.2275509300000000  0.3070646800000000   0.3133883000000000  0.7268636300000000  0.6899309200000000   0.5635497300000001  0.9766273700000000  0.6908094499999999   0.4364502700000000  0.9766273700000000  0.3091905500000000   0.6866117000000000  0.7268636300000000  0.3100690800000000   0.8133190700000000  0.7275509300000000  0.6929353200000000   0.1866809300000000  0.7275509300000000  0.3070646800000000   0.8133883000000000  0.2268636300000000  0.6899309200000000   0.0635497300000000  0.4766273700000000  0.6908094499999999   0.9364502700000000  0.4766273700000000  0.3091905500000000   0.1866117000000000  0.2268636300000000  0.3100690800000000   0.3764682000000000  0.9361533300000000  0.1240262200000000   0.6235318000000001  0.9361533300000000  0.8759737800000000   0.6747068899999999  0.1617090700000000  0.7101441200000000   0.3252931100000000  0.1617090700000000  0.2898558800000000   0.3394787500000000  0.7940226900000000  0.3344333800000000   0.2681441700000000  0.2169689400000000  0.5010997300000000   0.4483341200000000  0.7946304300000000  0.6621438600000000   0.6391701800000000  0.2284950000000000  0.1200500800000000   0.1453829800000000  0.9762710600000000  0.3120549800000000   0.2694366600000000  0.9770371799999999  0.6868585400000000   0.5516658800000001  0.7946304300000000  0.3378561400000000   0.5000000000000000  0.0210577700000000  0.5000000000000000   0.3915624500000000  0.7342126000000000  0.8750394600000000   0.5349458400000000  0.1611181000000000  0.2878996000000000   0.3608298200000000  0.2284950000000000  0.8799499200000001   0.7305633400000000  0.9770371799999999  0.3131414600000000   0.6605212499999999  0.7940226900000000  0.6655666200000000   0.4650541600000000  0.1611181000000000  0.7121004000000000   0.8546170200000001  0.9762710600000000  0.6879450200000000   0.7318558300000000  0.2169689400000000  0.4989002700000000   0.6084375500000000  0.7342126000000000  0.1249605400000000   0.8764682000000000  0.4361533300000000  0.1240262200000000   0.1235318000000000  0.4361533300000000  0.8759737800000000   0.1747068900000000  0.6617090700000000  0.7101441200000000   0.8252931100000001  0.6617090700000000  0.2898558800000000   0.8394787500000001  0.2940226900000000  0.3344333800000000   0.7681441700000000  0.7169689400000000  0.5010997300000000   0.9483341199999999  0.2946304300000000  0.6621438600000000   0.1391701800000000  0.7284950000000000  0.1200500800000000   0.6453829799999999  0.4762710600000000  0.3120549800000000   0.7694366600000000  0.4770371800000000  0.6868585400000000   0.0516658800000000  0.2946304300000000  0.3378561400000000   0.0000000000000000  0.5210577700000000  0.5000000000000000   0.8915624500000000  0.2342126000000000  0.8750394600000000   0.0349458400000000  0.6611180999999999  0.2878996000000000   0.8608298200000000  0.7284950000000000  0.8799499200000001   0.2305633400000000  0.4770371800000000  0.3131414600000000   0.1605212500000000  0.2940226900000000  0.6655666200000000   0.9650541600000000  0.6611180999999999  0.7121004000000000   0.3546170200000000  0.4762710600000000  0.6879450200000000   0.2318558300000000  0.7169689400000000  0.4989002700000000   0.1084375500000000  0.2342126000000000  0.1249605400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2     3     2 0.000 0.000 0.000