# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/32238395-ee56-4212-ba70-fb6a7d20d114/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 Ba2Li(BO2)5 / P2_1/m (11) / materials id 6075](https://mdr.nims.go.jp/datasets/2b807d81-2fbd-4021-a8b7-91ec7806f8ff)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  40</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</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 = 648.744200     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 Li B O Ba   1.0     4.4234981600000003    0.0000000000000000    0.0106790300000000     0.0000000000000000   14.5777184900000005    0.0000000000000000    -1.6329390600000000    0.0000000000000000    6.4681040000000003 Li B O Ba   2  10  20   4Direct   0.5091018899999999  0.2500000000000000  0.0240532000000000   0.4908981100000000  0.7500000000000000  0.9759468000000000   0.0606061300000000  0.8365691399999999  0.1756924400000000   0.9393938700000000  0.3365691400000000  0.8243075600000001   0.9393938700000000  0.1634308600000000  0.8243075600000001   0.0606061300000000  0.6634308600000001  0.1756924400000000   0.7272633399999999  0.2500000000000000  0.4972384900000000   0.2727366600000000  0.7500000000000000  0.5027615100000000   0.4511706800000000  0.0791491000000000  0.8226217500000000   0.5488293200000001  0.5791491000000000  0.1773782500000000   0.5488293200000001  0.9208509000000000  0.1773782500000000   0.4511706800000000  0.4208509000000000  0.8226217500000000   0.7776834900000000  0.0862781500000000  0.8987510200000000   0.2223165100000000  0.5862781500000001  0.1012489800000000   0.2223165100000000  0.9137218499999999  0.1012489800000000   0.7776834900000000  0.4137218500000000  0.8987510200000000   0.8757777700000000  0.2500000000000000  0.9179258600000000   0.1242222300000000  0.7500000000000000  0.0820741400000000   0.5346730800000000  0.2500000000000000  0.3070812200000000   0.4653269200000000  0.7500000000000000  0.6929187800000001   0.3288044100000000  0.4876035700000000  0.6891894000000001   0.6711955900000000  0.9876035700000000  0.3108106000000000   0.6711955900000000  0.5123964300000000  0.3108106000000000   0.3288044100000000  0.0123964300000000  0.6891894000000001   0.2786399800000000  0.3547903200000000  0.8958633600000000   0.7213600200000000  0.8547903200000000  0.1041366400000000   0.7213600200000000  0.6452096800000000  0.1041366400000000   0.2786399800000000  0.1452096800000000  0.8958633600000000   0.8320185600000000  0.3325838900000000  0.5960657200000000   0.1679814400000000  0.8325838900000000  0.4039342800000000   0.1679814400000000  0.6674161100000000  0.4039342800000000   0.8320185600000000  0.1674161100000000  0.5960657200000000   0.1668424700000000  0.0881147700000000  0.3038190000000000   0.8331575300000000  0.5881147700000000  0.6961809999999999   0.8331575300000000  0.9118852300000000  0.6961809999999999   0.1668424700000000  0.4118852300000000  0.3038190000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     5     1     3 0.000 0.000 0.000