# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d9686f5a-5b42-4c1d-bf34-841d5f74a8af/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 Rb2BaNb2Se11 / P2_1/c (14) / materials id 571293](https://mdr.nims.go.jp/datasets/f40f3aee-87a5-400e-a1ae-56f67713a4c4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  88</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 275.021500     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 Ba Nb Se   1.0     7.8103585799999999    0.0000000000000000   -0.0441789400000000     0.0000000000000000   13.8439733300000007    0.0000000000000000    -1.9338895500000000    0.0000000000000000   16.7543516900000000 Rb Ba Nb Se   8   4   8  44Direct   0.7344485500000000  0.4579540800000000  0.9134244200000000   0.2655514500000000  0.5420459200000001  0.0865755800000000   0.7344485500000000  0.0420459200000000  0.4134244200000000   0.7025012200000000  0.1175457900000000  0.7303898600000001   0.2655514500000000  0.9579540800000000  0.5865755800000000   0.2974987800000000  0.6175457900000000  0.7696101399999999   0.7025012200000000  0.3824542100000000  0.2303898600000000   0.2974987800000000  0.8824542100000000  0.2696101400000000   0.7496742500000000  0.1242434100000000  0.0298111000000000   0.7496742500000000  0.3757565900000000  0.5298111000000000   0.2503257500000000  0.6242434100000001  0.4701889000000000   0.2503257500000000  0.8757565899999999  0.9701889000000000   0.8571911700000000  0.6716629800000000  0.1967297200000000   0.8571911700000000  0.8283370200000000  0.6967297200000000   0.2792663000000000  0.2811949000000000  0.6058346800000001   0.1428088300000000  0.3283370200000000  0.8032702800000000   0.7207337000000000  0.7811949000000000  0.8941653200000000   0.2792663000000000  0.2188051000000000  0.1058346800000000   0.1428088300000000  0.1716629800000000  0.3032702800000000   0.7207337000000000  0.7188051000000000  0.3941653200000000   0.8525737600000001  0.8395037000000000  0.2995903200000000   0.8357006000000000  0.8776714300000000  0.0253979600000000   0.0452518700000000  0.7193149400000001  0.6130536300000000   0.1642994000000000  0.1223285700000000  0.9746020399999999   0.5071585100000000  0.8104783700000000  0.4505571500000000   0.4480087900000000  0.1767543900000000  0.2519378400000000   0.7918735700000000  0.5520096200000000  0.0990242300000000   0.4051635300000000  0.4554357700000000  0.6056342800000001   0.9547481300000000  0.2193149400000000  0.8869463700000000   0.0452518700000000  0.7806850599999999  0.1130536300000000   0.6217955500000000  0.7021894399999999  0.6511638700000000   0.0802598900000000  0.4280749000000000  0.6711933999999999   0.0050720900000000  0.1843639500000000  0.5649581400000000   0.5948364700000000  0.5445642300000000  0.3943657200000000   0.5948364700000000  0.9554357700000000  0.8943657200000000   0.3782044500000000  0.2978105600000000  0.3488361300000000   0.1642994000000000  0.3776714300000000  0.4746020400000000   0.8354938800000000  0.3654794900000000  0.7313071500000000   0.1474262400000000  0.3395037000000000  0.2004096800000000   0.7918735700000000  0.9479903800000000  0.5990242299999999   0.1474262400000000  0.1604963000000000  0.7004096799999999   0.6217955500000000  0.7978105600000001  0.1511638700000000   0.5071585100000000  0.6895216300000000  0.9505571500000000   0.1645061200000000  0.8654794900000000  0.7686928500000000   0.8354938800000000  0.1345205100000000  0.2313071500000000   0.9197401100000000  0.5719251000000001  0.3288066000000000   0.2081264300000000  0.0520096200000000  0.4009757700000000   0.1645061200000000  0.6345205100000000  0.2686928500000000   0.8525737600000001  0.6604962999999999  0.7995903200000000   0.4051635300000000  0.0445642300000000  0.1056342800000000   0.5519912100000000  0.6767543899999999  0.2480621600000000   0.5519912100000000  0.8232456100000000  0.7480621599999999   0.0802598900000000  0.0719251000000000  0.1711934000000000   0.2081264300000000  0.4479903800000000  0.9009757700000000   0.3782044500000000  0.2021894400000000  0.8488361300000000   0.4480087900000000  0.3232456100000000  0.7519378400000000   0.9949279100000000  0.8156360499999999  0.4350418600000000   0.9547481300000000  0.2806850600000000  0.3869463700000000   0.0050720900000000  0.3156360500000000  0.0649581400000000   0.4928414900000000  0.1895216300000000  0.5494428499999999   0.9197401100000000  0.9280749000000000  0.8288066000000001   0.9949279100000000  0.6843639500000001  0.9350418600000000   0.4928414900000000  0.3104783700000000  0.0494428500000000   0.8357006000000000  0.6223285700000001  0.5253979600000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 275.021500     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     1     1 0.000 0.000 0.000