# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/edf9713f-853a-4286-bc46-1e33a39085ff/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 Be(GaO2)2 / P3_2 (145) / materials id 757917](https://mdr.nims.go.jp/datasets/7b986eeb-ecb5-4ba5-97ce-645984eb34ec)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Ga O   1.0     7.7638496400000001    0.0000000200000000    0.0000000000000000    -3.8819248399999999    6.7236910099999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9396562100000008 Be Ga O   6  12  24Direct   0.5015824300000000  0.4426219800000000  0.4215145000000000   0.9410395600000000  0.4984175700000000  0.7548478400000000   0.5573780200000000  0.0589604400000000  0.0881811700000000   0.1053991300000000  0.2711026200000000  0.9132242400000000   0.7288973800000000  0.8342965099999999  0.5798909000000000   0.1657034900000000  0.8946008700000000  0.2465575700000000   0.4956473500000000  0.4075755500000000  0.0859927100000000   0.5092718700000001  0.4378633600000000  0.7399921800000000   0.9119282100000000  0.5043526500000000  0.4193260500000000   0.9285914900000000  0.4907281300000000  0.0733255200000000   0.5621366400000001  0.0714085100000000  0.4066588500000000   0.5924244500000000  0.0880717900000000  0.7526593800000000   0.1008750000000000  0.2538219100000000  0.2471414500000000   0.0822750900000000  0.2569422700000000  0.5937014899999999   0.7461780900000000  0.8470531000000000  0.9138081100000000   0.7430577300000001  0.8253328200000000  0.2603681600000000   0.1529469000000000  0.8991250000000000  0.5804747800000001   0.1746671800000000  0.9177249100000000  0.9270348200000000   0.3555427000000000  0.3592055800000000  0.5697216500000000   0.3515385900000000  0.3581927300000000  0.9114401800000000   0.3736877800000000  0.3863729600000000  0.2656156600000000   0.0036628700000000  0.6444573000000000  0.9030549800000000   0.0126851800000000  0.6263122200000000  0.5989489900000000   0.0066541400000000  0.6484614100000000  0.2447735200000000   0.6960325300000000  0.3575136400000000  0.7515951500000000   0.6614811199999999  0.3039674700000000  0.0849284800000000   0.6424863599999999  0.3385188800000000  0.4182618200000000   0.0530585700000000  0.3416631800000000  0.0703326000000000   0.0251023500000000  0.3401858000000000  0.7680574500000000   0.0044879900000000  0.3213817200000000  0.4140255500000000   0.6136270400000000  0.9873148200000000  0.9322823300000000   0.6418072699999999  0.9933458600000000  0.5781068499999999   0.6407944200000000  0.9963371300000000  0.2363883200000000   0.0122774000000000  0.0276708500000000  0.9153315800000000   0.9723291500000000  0.9846065600000000  0.5819982500000001   0.0153934400000000  0.9877226000000000  0.2486649100000000   0.6598142000000000  0.6849165500000001  0.4347241100000000   0.6583368199999999  0.7113953800000000  0.7369992700000000   0.6786182800000000  0.6831062700000000  0.0806922200000000   0.2886046200000000  0.9469414300000000  0.4036659400000000   0.3168937300000000  0.9955120100000000  0.7473588900000000   0.3150834500000000  0.9748976499999999  0.1013907800000000vasp-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     3     2 0.000 0.000 0.000