# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/96a18124-a09f-4f70-a0a3-0414e503cc57/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 BaGa2(SiO4)2 / C2/c (15) / materials id 6759](https://mdr.nims.go.jp/datasets/c0eb47f1-617b-4ffa-ba3a-a5f80227a314)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>   8</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 = 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 O Si Ga Ba   1.0    13.5151018799999996    0.0000000000000000   -0.0076084700000000     0.0000000000000000   13.2606825900000000    0.0000000000000000    -1.6538366300000000    0.0000000000000000    8.5971276599999999 O Si Ga Ba  64  16  16   8Direct   0.5451411100000000  0.1325036200000000  0.9926033500000000   0.4548588900000000  0.1325036200000000  0.5073966500000000   0.9548588900000000  0.3674963800000000  0.0073966500000000   0.0451411100000000  0.3674963800000000  0.4926033500000000   0.0606463900000000  0.1188017300000000  0.4974930700000000   0.9393536100000000  0.1188017300000000  0.0025069300000000   0.4393536100000000  0.3811982700000000  0.5025069300000000   0.5606463900000000  0.3811982700000000  0.9974930700000000   0.1165240300000000  0.4309501200000000  0.8880748400000000   0.3834759700000000  0.9309501200000000  0.6119251600000000   0.3834759700000000  0.0690498800000000  0.1119251600000000   0.1165240300000000  0.5690498800000000 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0.4491772300000000  0.3969377400000000   0.8653812500000000  0.9491772300000000  0.1030622600000000   0.8653812500000000  0.0508227700000000  0.6030622600000000   0.6346187500000000  0.5508227700000000  0.8969377400000000   0.6387071700000000  0.1177406600000000  0.6956297200000000   0.8612928300000000  0.6177406599999999  0.8043702800000000   0.8612928300000000  0.3822593400000000  0.3043702800000000   0.6387071700000000  0.8822593400000001  0.1956297200000000   0.7501990800000000  0.3827807400000000  0.0042171000000000   0.7498009200000000  0.8827807400000000  0.4957829000000000   0.7498009200000000  0.1172192600000000  0.9957829000000000   0.7501990800000000  0.6172192599999999  0.5042171000000000   0.1072767200000000  0.7505282600000001  0.4657147600000000   0.8927232800000000  0.7505282600000001  0.0342852400000000   0.3927232800000000  0.7494717399999999  0.5342852400000000   0.6072767200000000  0.7494717399999999  0.9657147600000000   0.6434406300000000  0.3800194900000000  0.7331080900000000   0.8565593700000000  0.8800194900000000  0.7668919100000000   0.8565593700000000  0.1199805100000000  0.2668919100000000   0.6434406300000000  0.6199805100000000  0.2331080900000000   0.5768244600000000  0.1379833000000000  0.5196769600000000   0.4231755400000000  0.1379833000000000  0.9803230400000000   0.9231755400000000  0.3620167000000000  0.4803230400000000   0.0768244600000000  0.3620167000000000  0.0196769600000000   0.3557762400000000  0.5712436300000000  0.0959168700000000   0.1442237600000000  0.0712436300000000  0.4040831300000000   0.1442237600000000  0.9287563700000000  0.9040831300000000   0.3557762400000000  0.4287563700000000  0.5959168699999999   0.0768244600000000  0.6379832999999999  0.5196769600000000   0.9231755400000000  0.6379832999999999  0.9803230400000000   0.4231755400000000  0.8620167000000000  0.4803230400000000   0.5768244600000000  0.8620167000000000  0.0196769600000000   0.8557762400000000  0.0712436300000000  0.0959168700000000   0.6442237600000000  0.5712436300000000  0.4040831300000000   0.6442237600000000  0.4287563700000000  0.9040831300000000   0.8557762400000000  0.9287563700000000  0.5959168699999999   0.1300788100000000  0.5662519400000000  0.8856152900000001   0.3699211900000000  0.0662519400000000  0.6143847099999999   0.3699211900000000  0.9337480600000000  0.1143847100000000   0.1300788100000000  0.4337480600000000  0.3856152900000000   0.9238693800000000  0.1242168300000000  0.4670362100000000   0.0761306200000000  0.1242168300000000  0.0329637900000000   0.5761306200000000  0.3757831700000000  0.5329637899999999   0.4238693800000000  0.3757831700000000  0.9670362100000000   0.6300788100000000  0.0662519400000000  0.8856152900000001   0.8699211900000000  0.5662519400000000  0.6143847099999999   0.8699211900000000  0.4337480600000000  0.1143847100000000   0.6300788100000000  0.9337480600000000  0.3856152900000000   0.4238693800000000  0.6242168299999999  0.4670362100000000   0.5761306200000000  0.6242168299999999  0.0329637900000000   0.0761306200000000  0.8757831700000001  0.5329637899999999   0.9238693800000000  0.8757831700000001  0.9670362100000000   0.1861991300000000  0.2503843600000000  0.7137794900000001   0.8138008700000000  0.2503843600000000  0.7862205100000000   0.3138008700000000  0.2496156400000000  0.2862205100000000   0.6861991300000000  0.2496156400000000  0.2137794900000000   0.6861991300000000  0.7503843600000000  0.7137794900000001   0.3138008700000000  0.7503843600000000  0.7862205100000000   0.8138008700000000  0.7496156400000000  0.2862205100000000   0.1861991300000000  0.7496156400000000  0.2137794900000000vasp-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     1     1     2 0.000 0.000 0.000