# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/421dba23-d6db-48cd-838e-24b20e111772/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 Ba3(PO4)2 / R-3m (166) / materials id 3857](https://mdr.nims.go.jp/datasets/497fa12e-b7d1-4b15-96ee-ee0bf9016541)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   9</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 = 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 O P Ba   1.0     5.5955828099999998    0.0000000000000000    0.0000000000000000    -2.7977913999999999    4.8459168600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   21.0082087900000012 O P Ba  24   6   9Direct   0.1819939600000000  0.8180060400000000  0.0997209100000000   0.6360120800000000  0.8180060400000000  0.0997209100000000   0.1819939600000000  0.3639879200000000  0.0997209100000000   0.4846727100000000  0.9693454100000000  0.2336124200000000   0.4846727100000000  0.5153272900000000  0.2336124200000000   0.3333333300000000  0.6666666700000000  0.3324732600000000   0.3333333300000000  0.6666666700000000  0.0008600800000000   0.0306545900000000  0.5153272900000000  0.2336124200000000   0.8486606300000000  0.1513393700000000  0.4330542400000000   0.3026787500000000  0.1513393700000000  0.4330542400000000   0.8486606300000000  0.6973212500000000  0.4330542400000000   0.1513393700000000  0.3026787500000000  0.5669457600000001   0.1513393700000000  0.8486606300000000  0.5669457600000001   0.0000000000000000  0.0000000000000000  0.6658065900000000   0.0000000000000000  0.0000000000000000  0.3341934100000000   0.6973212500000000  0.8486606300000000  0.5669457600000001   0.5153272900000000  0.4846727100000000  0.7663875800000000   0.9693454100000000  0.4846727100000000  0.7663875800000000   0.5153272900000000  0.0306545900000000  0.7663875800000000   0.8180060400000000  0.6360120800000000  0.9002790899999999   0.8180060400000000  0.1819939600000000  0.9002790899999999   0.6666666700000000  0.3333333300000000  0.9991399200000000   0.6666666700000000  0.3333333300000000  0.6675267400000000   0.3639879200000000  0.1819939600000000  0.9002790899999999   0.3333333300000000  0.6666666700000000  0.0743761400000000   0.3333333300000000  0.6666666700000000  0.2589571900000000   0.0000000000000000  0.0000000000000000  0.4077094700000000   0.0000000000000000  0.0000000000000000  0.5922905300000000   0.6666666700000000  0.3333333300000000  0.7410428099999999   0.6666666700000000  0.3333333300000000  0.9256238600000000   0.0000000000000000  0.0000000000000000  0.2085919900000000   0.6666666700000000  0.3333333300000000  0.1247413400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.5419253200000000   0.3333333300000000  0.6666666700000000  0.4580746800000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.8752586600000000   0.0000000000000000  0.0000000000000000  0.7914080100000001   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-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     4     4     1 0.000 0.000 0.000