# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f59476dd-544c-4273-91af-4ff301a269e9/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 Sr3Sc(BO3)3 / R-3 (148) / materials id 17562](https://mdr.nims.go.jp/datasets/b1c9fa76-618c-47b2-8731-b290019a4e7c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  54</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  18</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 B O Sc Sr   1.0    12.0534038999999993    0.0000000100000000    0.0000000000000000    -6.0267019499999996   10.4385539699999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1848116999999991 B O Sc Sr  18  54   6  18Direct   0.8069062200000000  0.8639746600000000  0.2328738400000000   0.0570684300000000  0.1930937800000000  0.2328738400000000   0.1360253400000000  0.9429315700000001  0.2328738400000000   0.9429315700000001  0.8069062200000000  0.7671261600000000   0.8639746600000000  0.0570684300000000  0.7671261600000000   0.1930937800000000  0.1360253400000000  0.7671261600000000   0.4735728900000000  0.1973079900000000  0.5662071700000000   0.7237351000000001  0.5264271100000000  0.5662071700000000   0.8026920100000000  0.2762649000000000  0.5662071700000000   0.6095982400000000  0.1402395600000000  0.1004594900000000   0.5306413200000000  0.3904017600000000  0.1004594900000000   0.8597604400000000  0.4693586800000000  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0.3333333300000000  0.6666666700000000  0.1666666700000000   0.9026267100000001  0.7069361199999999  0.3581040400000000   0.8043094200000001  0.0973732900000000  0.3581040400000000   0.2930638800000000  0.1956905800000000  0.3581040400000000   0.0973732900000000  0.2930638800000000  0.6418959600000000   0.1956905800000000  0.9026267100000001  0.6418959600000000   0.7069361199999999  0.8043094200000001  0.6418959600000000   0.5692933700000000  0.0402694500000000  0.6914373700000001   0.4709760900000000  0.4307066300000000  0.6914373700000001   0.9597305500000000  0.5290239100000000  0.6914373700000001   0.7640399600000000  0.6263972200000000  0.9752293000000000   0.8623572500000000  0.2359600400000000  0.9752293000000000   0.3736027800000000  0.1376427500000000  0.9752293000000000   0.2359600400000000  0.3736027800000000  0.0247707000000000   0.1376427500000000  0.7640399600000000  0.0247707000000000   0.6263972200000000  0.8623572500000000  0.0247707000000000   0.4307066300000000  0.9597305500000000  0.3085626300000000   0.5290239100000000  0.5692933700000000  0.3085626300000000   0.0402694500000000  0.4709760900000000  0.3085626300000000vasp-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