# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/05b0c5e1-31fa-4c98-912f-c2d293002009/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 Na2BeO2 / P2_1/c (14) / materials id 28588](https://mdr.nims.go.jp/datasets/09adc8e5-dd87-4ead-809e-b4124620ceb0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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 Be O Na   1.0     7.8644998399999997    0.0000000000000000   -0.0334456900000000     0.0000000000000000    5.2966632300000001    0.0000000000000000    -6.0486628299999996    0.0000000000000000   11.3441162299999991 Be O Na   8  16  16Direct   0.2611212900000000  0.6184977100000000  0.8774639200000000   0.7388787100000000  0.1184977100000000  0.6225360799999999   0.2611212900000000  0.8815022900000000  0.3774639200000000   0.7388787100000000  0.3815022900000000  0.1225360800000000   0.0903432900000000  0.5425589500000000  0.9613415700000000   0.9096567100000000  0.0425589500000000  0.5386584300000000   0.9096567100000000  0.4574410500000000  0.0386584300000000   0.0903432900000000  0.9574410500000000  0.4613415700000000   0.7531872600000000  0.2255373000000000  0.0220618200000000   0.2468127400000000  0.7255373000000001  0.4779381800000000   0.7531872600000000  0.2744627000000000  0.5220618200000000   0.2468127400000000  0.7744626999999999  0.9779381800000000   0.8725554200000000  0.8843117700000001  0.6409543600000001   0.1274445800000000  0.3843117700000000  0.8590456399999999   0.8725554200000000  0.6156882299999999  0.1409543600000000   0.1274445800000000  0.1156882300000000  0.3590456400000000   0.3621740500000000  0.6934620499999999  0.8061628600000000   0.6378259500000000  0.1934620500000000  0.6938371400000001   0.6378259500000000  0.3065379500000000  0.1938371400000000   0.3621740500000000  0.8065379500000001  0.3061628600000000   0.8690093600000000  0.8669026500000000  0.4230532300000000   0.1309906400000000  0.3669026500000000  0.0769467700000000   0.1309906400000000  0.1330973500000000  0.5769467699999999   0.8690093600000000  0.6330973500000000  0.9230532300000001   0.0742233400000000  0.5533461800000000  0.6254315300000000   0.9257766600000000  0.0533461800000000  0.8745684700000000   0.6455293700000000  0.8319344000000000  0.9659561700000000   0.3544706300000000  0.3319344000000000  0.5340438300000000   0.6455293700000000  0.6680656000000000  0.4659561700000000   0.3544706300000000  0.1680656000000000  0.0340438300000000   0.4201591200000000  0.6175150899999999  0.1675373600000000   0.5798408800000000  0.1175150900000000  0.3324626400000000   0.4201591200000000  0.8824849100000000  0.6675373600000001   0.5798408800000000  0.3824849100000000  0.8324626400000000   0.9257766600000000  0.4466538200000000  0.3745684700000000   0.0742233400000000  0.9466538200000000  0.1254315300000000   0.1741472200000000  0.0574868100000000  0.7644027900000000   0.8258527800000000  0.5574868100000000  0.7355972100000000   0.8258527800000000  0.9425131900000000  0.2355972100000000   0.1741472200000000  0.4425131900000000  0.2644027900000000vasp-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     3     4     2 0.000 0.000 0.000