# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/37becfe2-3f99-4601-877e-d9535d361bb0/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 Ba3P14 / P2_1/c (14) / materials id 1195](https://mdr.nims.go.jp/datasets/111bab94-5bb9-4646-97f0-5e92f1c193a1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c> 112</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  24</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     6.4546316099999999    0.0000000000000000    0.0105849700000000     0.0000000000000000   12.9283503900000003    0.0000000000000000    -6.3738184499999999    0.0000000000000000    9.8677816600000003 P Ba  28   6Direct   0.9436624800000000  0.1494518200000000  0.8491868499999999   0.0563375200000000  0.6494518200000000  0.6508131500000001   0.0563375200000000  0.8505481800000000  0.1508131500000000   0.9436624800000000  0.3505481800000000  0.3491868500000000   0.2980321000000000  0.5093027600000000  0.6908754200000000   0.7019679000000000  0.0093027600000000  0.8091245800000000   0.3691784400000000  0.3106707800000000  0.0425748200000000   0.6308215600000000  0.8106707800000000  0.4574251800000000   0.6308215600000000  0.6893292200000001  0.9574251800000000   0.3691784400000000  0.1893292200000000  0.5425748200000000   0.6827945200000001  0.4132954300000000  0.1334154300000000   0.3172054800000000  0.9132954300000000  0.3665845700000000   0.3172054800000000  0.5867045700000000  0.8665845700000000   0.6827945200000001  0.0867045700000000  0.6334154300000000   0.3623559800000000  0.2810483900000000  0.2246696500000000   0.6376440200000000  0.7810483900000000  0.2753303500000000   0.6376440200000000  0.7189516100000000  0.7753303499999999   0.3623559800000000  0.2189516100000000  0.7246696500000001   0.3949385500000000  0.4334047800000000  0.3166973000000000   0.6050614500000000  0.9334047800000000  0.1833027000000000   0.6050614500000000  0.5665952200000000  0.6833027000000000   0.3949385500000000  0.0665952200000000  0.8166973000000000   0.7369848600000000  0.2227400200000000  0.3596716900000000   0.2630151400000000  0.7227400200000000  0.1403283100000000   0.2630151400000000  0.7772599800000000  0.6403283100000000   0.7369848600000000  0.2772599800000000  0.8596716900000000   0.2980321000000000  0.9906972400000000  0.1908754200000000   0.7019679000000000  0.4906972400000000  0.3091245800000000   0.8309251600000001  0.3502381300000000  0.6217989500000001   0.1690748400000000  0.8502381300000000  0.8782010500000000   0.1690748400000000  0.6497618700000001  0.3782010500000000   0.8309251600000001  0.1497618700000000  0.1217989500000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000vasp-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     4     2     2 0.000 0.000 0.000