# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/837b9ab4-b49d-4683-892b-b0c24acaf0fc/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 BaSi2(BO4)2 / Pnma (62) / materials id 555387](https://mdr.nims.go.jp/datasets/24249ea5-5360-4748-83de-f8388a63bbda)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  64</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 Ba Si B O   1.0     8.2065057100000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2071528499999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0793820200000006 Ba Si B O   4   8   8  32Direct   0.3879080800000000  0.2500000000000000  0.9168053899999999   0.6120919200000000  0.7500000000000000  0.0831946100000000   0.8879080800000000  0.2500000000000000  0.5831946100000001   0.1120919200000000  0.7500000000000000  0.4168053900000000   0.0724752000000000  0.5656912800000000  0.8105620600000000   0.0724752000000000  0.9343087200000000  0.8105620600000000   0.9275248000000000  0.0656912800000000  0.1894379400000000   0.9275248000000000  0.4343087200000000  0.1894379400000000   0.4275248000000000  0.4343087200000000  0.3105620600000000   0.4275248000000000  0.0656912800000000  0.3105620600000000   0.5724752000000000  0.5656912800000000  0.6894379400000000   0.5724752000000000  0.9343087200000000  0.6894379400000000   0.7711393500000000  0.0860879800000000  0.9111611200000000   0.7288606500000000  0.9139120200000000  0.4111611200000000   0.2288606500000000  0.5860879800000001  0.0888388800000000   0.2711393500000000  0.0860879800000000  0.5888388800000000   0.7288606500000000  0.5860879800000001  0.4111611200000000   0.2711393500000000  0.4139120200000000  0.5888388800000000   0.2288606500000000  0.9139120200000000  0.0888388800000000   0.7711393500000000  0.4139120200000000  0.9111611200000000   0.2094948400000000  0.2500000000000000  0.6183601800000000   0.2905051600000000  0.7500000000000000  0.1183601800000000   0.3544323100000000  0.0303366100000000  0.1461108500000000   0.7818340400000000  0.0446722500000000  0.0692379700000000   0.0721323400000000  0.9342408300000000  0.1635677100000000   0.8544323100000000  0.0303366100000000  0.3538891500000000   0.5035082799999999  0.2500000000000000  0.3122073500000000   0.6455676900000000  0.9696633900000000  0.8538891500000000   0.6455676900000000  0.5303366100000000  0.8538891500000000   0.9278676600000000  0.0657591700000000  0.8364322900000000   0.1455676900000000  0.9696633900000000  0.6461108500000000   0.7818340400000000  0.4553277500000000  0.0692379700000000   0.7905051600000000  0.7500000000000000  0.3816398200000000   0.7181659600000000  0.5446722500000001  0.5692379700000000   0.5721323400000000  0.9342408300000000  0.3364322900000000   0.0721323400000000  0.5657591700000000  0.1635677100000000   0.8544323100000000  0.4696633900000000  0.3538891500000000   0.4278676600000000  0.4342408300000000  0.6635677099999999   0.7094948400000001  0.2500000000000000  0.8816398200000000   0.7181659600000000  0.9553277500000000  0.5692379700000000   0.9278676600000000  0.4342408300000000  0.8364322900000000   0.0035082800000000  0.2500000000000000  0.1877926500000000   0.4278676600000000  0.0657591700000000  0.6635677099999999   0.2181659600000000  0.5446722500000001  0.9307620300000000   0.9964917200000000  0.7500000000000000  0.8122073500000000   0.2181659600000000  0.9553277500000000  0.9307620300000000   0.5721323400000000  0.5657591700000000  0.3364322900000000   0.2818340400000000  0.0446722500000000  0.4307620300000000   0.1455676900000000  0.5303366100000000  0.6461108500000000   0.3544323100000000  0.4696633900000000  0.1461108500000000   0.4964917200000000  0.7500000000000000  0.6877926500000000   0.2818340400000000  0.4553277500000000  0.4307620300000000vasp-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     2     2     2 0.000 0.000 0.000