# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9fd52933-503d-48be-a40e-af9861e33267/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 Ba4P3 / Pbam (55) / materials id 28823](https://mdr.nims.go.jp/datasets/2f0a2e1c-cfb6-4bb7-9d17-c1b9a179a478)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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 P Ba   1.0    12.4894362700000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.1685687799999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2482737499999992 P Ba  24  32Direct   0.6373208500000000  0.3603554900000000  0.0000000000000000   0.3626791500000000  0.6396445100000000  0.0000000000000000   0.1373208500000000  0.1396445100000000  0.0000000000000000   0.8626791500000000  0.8603554900000000  0.0000000000000000   0.0337623500000000  0.4208278300000000  0.5000000000000000   0.9662376499999999  0.5791721700000000  0.5000000000000000   0.5337623500000002  0.0791721700000000  0.5000000000000000   0.4662376500000000  0.9208278300000000  0.5000000000000000   0.3360652500000000  0.3208166300000000  0.2361833000000000   0.6639347500000000  0.6791833700000001  0.2361833000000000   0.8360652500000000  0.1791833700000000  0.7638167000000000   0.1639347500000000  0.8208166299999999  0.7638167000000000   0.6639347500000000  0.6791833700000001  0.7638167000000000   0.3360652500000000  0.3208166300000000  0.7638167000000000   0.1639347500000000  0.8208166299999999  0.2361833000000000   0.8360652500000000  0.1791833700000000  0.2361833000000000   0.6371143699999999  0.3865277000000000  0.5000000000000000   0.3628856300000000  0.6134723000000000  0.5000000000000000   0.1371143700000000  0.1134723000000000  0.5000000000000000   0.8628856300000000  0.8865277000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.8985467800000000   0.5000000000000000  0.0000000000000000  0.1014532200000000   0.0000000000000000  0.5000000000000000  0.1014532200000000   0.5000000000000000  0.0000000000000000  0.8985467800000000   0.1224757700000000  0.8718326300000000  0.5000000000000000   0.8775242300000000  0.1281673700000000  0.5000000000000000   0.6224757700000000  0.6281673700000000  0.5000000000000000   0.3775242300000000  0.3718326300000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.8188062000000000   0.5000000000000000  0.5000000000000000  0.1811938000000000   0.0000000000000000  0.0000000000000000  0.1811938000000000   0.5000000000000000  0.5000000000000000  0.8188062000000000   0.1711746000000000  0.5669634100000001  0.6818639700000000   0.8288253999999999  0.4330365900000000  0.6818639700000000   0.6711746000000001  0.9330365899999999  0.3181360300000000   0.3288254000000000  0.0669634100000000  0.3181360300000000   0.8288253999999999  0.4330365900000000  0.3181360300000000   0.1711746000000000  0.5669634100000001  0.3181360300000000   0.3288254000000000  0.0669634100000000  0.6818639700000000   0.6711746000000001  0.9330365899999999  0.6818639700000000   0.7252381400000000  0.0826841800000000  0.0000000000000000   0.2747618600000000  0.9173158200000000  0.0000000000000000   0.2252381400000000  0.4173158200000000  0.0000000000000000   0.7747618600000000  0.5826841800000000  0.0000000000000000   0.9034673900000000  0.7364915900000000  0.7176815800000000   0.0965326100000000  0.2635084100000000  0.7176815800000000   0.4034673900000000  0.7635084100000000  0.2823184200000000   0.5965326100000000  0.2364915900000000  0.2823184200000000   0.0965326100000000  0.2635084100000000  0.2823184200000000   0.9034673900000000  0.7364915900000000  0.2823184200000000   0.5965326100000000  0.2364915900000000  0.7176815800000000   0.4034673900000000  0.7635084100000000  0.7176815800000000   0.8932820800000000  0.2938064900000000  0.0000000000000000   0.1067179200000000  0.7061935100000001  0.0000000000000000   0.3932820800000000  0.2061935100000000  0.0000000000000000   0.6067179200000000  0.7938064900000000  0.0000000000000000vasp-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     2     1     2 0.000 0.000 0.000