# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/500ced03-2c5e-4f42-a252-56fa002349b0/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 RbBa2N15 / P2/c (13) / materials id 605646](https://mdr.nims.go.jp/datasets/5b146ff0-85b5-460a-9526-d8fc5f2a1288)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     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>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c> 120</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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 Ba N   1.0     8.6581093800000009    0.0000000000000000   -0.0116952800000000     0.0000000000000000    5.6270546000000001    0.0000000000000000    -8.6372881600000007    0.0000000000000000   11.6764756599999995 Rb Ba N   2   4  30Direct   0.0000000000000000  0.4225805900000000  0.7500000000000000   0.0000000000000000  0.5774194100000001  0.2500000000000000   0.3127095900000000  0.0038724500000000  0.5500130300000000   0.6872904100000000  0.9961275500000000  0.4499869700000000   0.3127095900000000  0.9961275500000000  0.0500130300000000   0.6872904100000000  0.0038724500000000  0.9499869700000000   0.2355818900000000  0.8740211200000000  0.8250601600000000   0.8377284100000000  0.9400595000000000  0.7695915100000000   0.5000000000000000  0.4982889100000000  0.7500000000000000   0.4272530000000000  0.3236027700000000  0.9471112699999999   0.5000000000000000  0.2916931500000000  0.2500000000000000   0.1622715900000000  0.0599405000000000  0.2304084900000000   0.5000000000000000  0.2885711200000000  0.7500000000000000   0.7644181100000000  0.1259788800000000  0.1749398400000000   0.1353932900000000  0.4960430300000000  0.4985390500000000   0.9118626400000001  0.9923776200000000  0.3647769600000000   0.4272530000000000  0.6763972300000001  0.4471112700000000   0.5727470000000000  0.3236027700000000  0.5528887300000001   0.1353932900000000  0.5039569699999999  0.9985390500000000   0.5727470000000000  0.6763972300000001  0.0528887300000000   0.5000000000000000  0.7114288799999999  0.2500000000000000   0.1622715900000000  0.9400595000000000  0.7304084900000001   0.8377284100000000  0.0599405000000000  0.2695915100000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7644181100000000  0.8740211200000000  0.6749398400000000   0.2355818900000000  0.1259788800000000  0.3250601600000000   0.5000000000000000  0.7083068500000000  0.7500000000000000   0.5000000000000000  0.5017110900000000  0.2500000000000000   0.0881373600000000  0.9923776200000000  0.1352230400000000   0.8646067100000000  0.5039569699999999  0.5014609500000000   0.9118626400000001  0.0076223800000000  0.8647769600000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0881373600000000  0.0076223800000000  0.6352230400000001   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.8646067100000000  0.4960430300000000  0.0014609500000000   0.0000000000000000  0.5000000000000000  0.0000000000000000vasp-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     3     4     2 0.000 0.000 0.000