# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/010fa45a-4eb8-4638-bae9-effcc15c69cf/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 Ba3GaP3 / Cmce (64) / materials id 541715](https://mdr.nims.go.jp/datasets/86626f0a-e922-46ad-bd3c-f8689b11024b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  48</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 = 367.498300     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 Ga P   1.0    19.3819409399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.6582281099999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.9551615699999996 Ba Ga P  24   8  24Direct   0.0000000000000000  0.8282657600000000  0.3486155300000000   0.0000000000000000  0.3282657600000000  0.1513844700000000   0.0000000000000000  0.6717342399999999  0.8486155300000000   0.0000000000000000  0.1717342400000000  0.6513844700000000   0.3245868500000000  0.8098031100000000  0.8703228500000000   0.1754131500000000  0.8098031100000000  0.6296771500000000   0.1754131500000000  0.1901968900000000  0.3703228500000000   0.3245868500000000  0.1901968900000000  0.1296771500000000   0.1754131500000000  0.6901968900000000  0.1296771500000000   0.3245868500000000  0.6901968900000000  0.3703228500000000   0.3245868500000000  0.3098031100000000  0.6296771500000000   0.1754131500000000  0.3098031100000000  0.8703228500000000   0.5000000000000000  0.3282657600000000  0.3486155300000000   0.5000000000000000  0.8282657600000000  0.1513844700000000   0.5000000000000000  0.1717342400000000  0.8486155300000000   0.5000000000000000  0.6717342399999999  0.6513844700000000   0.8245868500000000  0.3098031100000000  0.8703228500000000   0.6754131500000000  0.3098031100000000  0.6296771500000000   0.6754131500000000  0.6901968900000000  0.3703228500000000   0.8245868500000000  0.6901968900000000  0.1296771500000000   0.6754131500000000  0.1901968900000000  0.1296771500000000   0.8245868500000000  0.1901968900000000  0.3703228500000000   0.8245868500000000  0.8098031100000000  0.6296771500000000   0.6754131500000000  0.8098031100000000  0.8703228500000000   0.4162512500000000  0.5000000000000000  0.0000000000000000   0.0837487500000000  0.5000000000000000  0.5000000000000000   0.0837487500000000  0.0000000000000000  0.0000000000000000   0.4162512500000000  0.0000000000000000  0.5000000000000000   0.9162512500000000  0.0000000000000000  0.0000000000000000   0.5837487500000000  0.0000000000000000  0.5000000000000000   0.5837487500000000  0.5000000000000000  0.0000000000000000   0.9162512500000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.3014613100000000  0.4046549700000000   0.0000000000000000  0.8014613100000000  0.0953450300000000   0.0000000000000000  0.1985386900000000  0.9046549699999999   0.0000000000000000  0.6985386900000000  0.5953450300000001   0.3434972600000000  0.1919988500000000  0.3826579200000000   0.1565027400000000  0.1919988500000000  0.1173420800000000   0.1565027400000000  0.8080011499999999  0.8826579200000000   0.3434972600000000  0.8080011499999999  0.6173420800000000   0.1565027400000000  0.3080011500000000  0.6173420800000000   0.3434972600000000  0.3080011500000000  0.8826579200000000   0.3434972600000000  0.6919988500000001  0.1173420800000000   0.1565027400000000  0.6919988500000001  0.3826579200000000   0.5000000000000000  0.8014613100000000  0.4046549700000000   0.5000000000000000  0.3014613100000000  0.0953450300000000   0.5000000000000000  0.6985386900000000  0.9046549699999999   0.5000000000000000  0.1985386900000000  0.5953450300000001   0.8434972600000000  0.6919988500000001  0.3826579200000000   0.6565027400000000  0.6919988500000001  0.1173420800000000   0.6565027400000000  0.3080011500000000  0.8826579200000000   0.8434972600000000  0.3080011500000000  0.6173420800000000   0.6565027400000000  0.8080011499999999  0.6173420800000000   0.8434972600000000  0.8080011499999999  0.8826579200000000   0.8434972600000000  0.1919988500000000  0.1173420800000000   0.6565027400000000  0.1919988500000000  0.3826579200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     1     3     2 0.000 0.000 0.000