# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/69995ba3-d8cd-4810-b86e-286ce2030352/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 SrGaBO4 / Pbam (55) / materials id 554053](https://mdr.nims.go.jp/datasets/4c70ffdc-d36b-4253-8acf-59ba8050e153)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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>  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 Sr Ga B O   1.0     9.0222698399999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.4152946300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9107007800000000 Sr Ga B O   8   8   8  32Direct   0.7131621500000001  0.4794959000000000  0.0000000000000000   0.2131621500000000  0.0205041000000000  0.0000000000000000   0.2868378500000000  0.5205041000000000  0.0000000000000000   0.9279738900000000  0.1207334400000000  0.5000000000000000   0.7868378499999999  0.9794959000000000  0.0000000000000000   0.0720261100000000  0.8792665600000000  0.5000000000000000   0.4279738900000000  0.3792665600000000  0.5000000000000000   0.5720261099999999  0.6207334400000000  0.5000000000000000   0.5382053500000000  0.1534811900000000  0.2507684100000000   0.4617946500000000  0.8465188100000001  0.2507684100000000   0.5382053500000000  0.1534811900000000  0.7492315899999999   0.0382053500000000  0.3465188100000000  0.2507684100000000   0.0382053500000000  0.3465188100000000  0.7492315899999999   0.9617946500000000  0.6534811899999999  0.2507684100000000   0.4617946500000000  0.8465188100000001  0.7492315899999999   0.9617946500000000  0.6534811899999999  0.7492315899999999   0.7932453500000000  0.4253245400000000  0.5000000000000000   0.4821244300000000  0.3130487400000000  0.0000000000000000   0.2067546500000000  0.5746754600000000  0.5000000000000000   0.0178755700000000  0.8130487399999999  0.0000000000000000   0.5178755700000000  0.6869512600000001  0.0000000000000000   0.9821244300000000  0.1869512600000000  0.0000000000000000   0.7067546499999999  0.9253245400000000  0.5000000000000000   0.2932453500000000  0.0746754600000000  0.5000000000000000   0.1561073600000000  0.3549983500000000  0.5000000000000000   0.6244164100000000  0.1074978100000000  0.0000000000000000   0.0294399300000000  0.9016397000000000  0.0000000000000000   0.0104642000000000  0.7695581900000000  0.7943766300000000   0.9895358000000000  0.2304418100000000  0.7943766300000000   0.3587164800000000  0.0962559500000000  0.7049478300000001   0.6412835200000000  0.9037440500000000  0.7049478300000001   0.8755835900000000  0.6074978100000000  0.0000000000000000   0.5104641999999999  0.7304418100000001  0.7943766300000000   0.0104642000000000  0.7695581900000000  0.2056233700000000   0.9705600700000000  0.0983603000000000  0.0000000000000000   0.6412835200000000  0.9037440500000000  0.2950521700000000   0.8587164800000000  0.4037440500000000  0.2950521700000000   0.3438926400000000  0.8549983500000000  0.5000000000000000   0.9895358000000000  0.2304418100000000  0.2056233700000000   0.4895358000000000  0.2695581900000000  0.7943766300000000   0.4705600700000000  0.4016397000000000  0.0000000000000000   0.3401175400000000  0.5320837199999999  0.5000000000000000   0.1412835200000000  0.5962559500000000  0.7049478300000001   0.8587164800000000  0.4037440500000000  0.7049478300000001   0.1598824600000000  0.0320837200000000  0.5000000000000000   0.5294399300000000  0.5983603000000000  0.0000000000000000   0.6598824599999999  0.4679162800000000  0.5000000000000000   0.1412835200000000  0.5962559500000000  0.2950521700000000   0.4895358000000000  0.2695581900000000  0.2056233700000000   0.1244164100000000  0.3925021900000000  0.0000000000000000   0.3755835900000000  0.8925021900000000  0.0000000000000000   0.8438926400000000  0.6450016500000000  0.5000000000000000   0.6561073600000000  0.1450016500000000  0.5000000000000000   0.8401175400000001  0.9679162800000000  0.5000000000000000   0.3587164800000000  0.0962559500000000  0.2950521700000000   0.5104641999999999  0.7304418100000001  0.2056233700000000vasp-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     1     3 0.000 0.000 0.000