# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9f83927a-5a3d-4405-b44a-6b4b4eac23b9/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 BaP10 / Cmc2_1 (36) / materials id 28035](https://mdr.nims.go.jp/datasets/5f67d3e8-2488-45f9-8349-f60e90cd5410)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  80</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 Ba P   1.0     6.4196707100000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.4797469400000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.7903598499999998 Ba P   4  40Direct   0.0000000000000000  0.1886588600000000  0.0019575500000000   0.5000000000000000  0.3113411400000000  0.5019575500000000   0.5000000000000000  0.6886588600000000  0.0019575500000000   0.0000000000000000  0.8113411400000000  0.5019575500000000   0.0000000000000000  0.3820104700000000  0.6059454399999999   0.5000000000000000  0.1179895300000000  0.1059454400000000   0.0000000000000000  0.0693515000000000  0.5566304900000000   0.5000000000000000  0.4306485000000000  0.0566304900000000   0.0000000000000000  0.4022537900000000  0.7882351599999999   0.5000000000000000  0.0977462100000000  0.2882351600000000   0.5000000000000000  0.3032087100000000  0.9265674000000000   0.0000000000000000  0.1967912900000000  0.4265674000000000   0.5000000000000000  0.4055049100000000  0.7744226700000000   0.0000000000000000  0.0944950900000000  0.2744226700000000   0.5000000000000000  0.0496127600000000  0.5629048200000000   0.0000000000000000  0.4503872400000000  0.0629048200000000   0.7427106400000000  0.1277056300000000  0.6666653499999999   0.7572893600000000  0.3722943700000000  0.1666653500000000   0.2572893600000000  0.1277056300000000  0.6666653499999999   0.2427106400000000  0.3722943700000000  0.1666653500000000   0.7515236700000000  0.0209370700000000  0.8197028600000000   0.7484763300000000  0.4790629300000000  0.3197028600000000   0.2484763300000000  0.0209370700000000  0.8197028600000000   0.2515236700000000  0.4790629300000000  0.3197028600000000   0.5000000000000000  0.8820104700000000  0.6059454399999999   0.0000000000000000  0.6179895300000000  0.1059454400000000   0.5000000000000000  0.5693515000000000  0.5566304900000000   0.0000000000000000  0.9306485000000000  0.0566304900000000   0.5000000000000000  0.9022537900000001  0.7882351599999999   0.0000000000000000  0.5977462099999999  0.2882351600000000   0.0000000000000000  0.8032087100000000  0.9265674000000000   0.5000000000000000  0.6967912900000000  0.4265674000000000   0.0000000000000000  0.9055049100000000  0.7744226700000000   0.5000000000000000  0.5944950900000000  0.2744226700000000   0.0000000000000000  0.5496127600000000  0.5629048200000000   0.5000000000000000  0.9503872400000000  0.0629048200000000   0.2427106400000000  0.6277056300000000  0.6666653499999999   0.2572893600000000  0.8722943700000000  0.1666653500000000   0.7572893600000000  0.6277056300000000  0.6666653499999999   0.7427106400000000  0.8722943700000000  0.1666653500000000   0.2515236700000000  0.5209370700000000  0.8197028600000000   0.2484763300000000  0.9790629300000000  0.3197028600000000   0.7484763300000000  0.5209370700000000  0.8197028600000000   0.7515236700000000  0.9790629300000000  0.3197028600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     2     2 0.000 0.000 0.000