# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/474a180d-eb41-4cb5-8322-86844498289e/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 Rb2GaAs2 / P2_1/c (14) / materials id 15416](https://mdr.nims.go.jp/datasets/78f085b2-cfc9-40ad-ac1e-bc1333462bad)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  32</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 Ga As Rb   1.0     9.0235392300000008    0.0000000000000000   -0.0172637100000000     0.0000000000000000   14.5985821700000002    0.0000000000000000    -5.5140186199999999    0.0000000000000000   10.2645485799999996 Ga As Rb   8  16  16Direct   0.9956904200000000  0.0593607800000000  0.2581984100000000   0.0043095800000000  0.5593607800000000  0.2418015900000000   0.9956904200000000  0.4406392200000000  0.7581984100000000   0.1429315600000000  0.2148432500000000  0.7554342100000000   0.8570684399999999  0.7148432499999999  0.7445657900000000   0.8570684399999999  0.7851567500000000  0.2445657900000000   0.1429315600000000  0.2851567500000000  0.2554342100000000   0.0043095800000000  0.9406392200000000  0.7418015900000000   0.2071434100000000  0.4460980300000000  0.2571744200000000   0.6280208500000000  0.8101379399999999  0.7147947200000000   0.6280208500000000  0.6898620600000001  0.2147947200000000   0.3719791500000000  0.3101379400000000  0.7852052800000000   0.8902098400000000  0.2859678500000000  0.7281594100000000   0.1097901600000000  0.7859678500000000  0.7718405900000000   0.1097901600000000  0.7140321500000000  0.2718405900000000   0.8902098400000000  0.2140321500000000  0.2281594100000000   0.7928565900000000  0.9460980300000000  0.2428255800000000   0.7928565900000000  0.5539019700000001  0.7428255800000000   0.2071434100000000  0.0539019700000000  0.7571744200000000   0.2688601600000000  0.0341647700000000  0.2801788300000000   0.2688601600000000  0.4658352300000000  0.7801788300000000   0.7311398400000000  0.9658352300000000  0.7198211700000000   0.3719791500000000  0.1898620600000000  0.2852052800000000   0.7311398400000000  0.5341647700000001  0.2198211700000000   0.5067511900000000  0.3828601700000000  0.5670107700000000   0.4932488100000000  0.8828601700000001  0.9329892300000000   0.4932488100000000  0.6171398299999999  0.4329892300000000   0.5067511900000000  0.1171398300000000  0.0670107700000000   0.7915250400000000  0.3876901500000000  0.9747586700000000   0.2084749600000000  0.8876901500000000  0.5252413300000001   0.2084749600000000  0.6123098499999999  0.0252413300000000   0.7915250400000000  0.1123098500000000  0.4747586700000000   0.4147809500000000  0.1330632700000000  0.5940166000000000   0.5852190500000001  0.6330632700000001  0.9059834000000000   0.5852190500000001  0.8669367299999999  0.4059834000000000   0.4147809500000000  0.3669367300000000  0.0940166000000000   0.9867189600000000  0.1283173800000000  0.9657996400000000   0.0132810400000000  0.6283173799999999  0.5342003600000000   0.0132810400000000  0.8716826200000000  0.0342003600000000   0.9867189600000000  0.3716826200000000  0.4657996400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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