# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fc57b7ce-e2ba-455e-96c9-cd6bb9f41381/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 LaSc3(BO3)4 / C2/c (15) / materials id 6217](https://mdr.nims.go.jp/datasets/80fae7dd-7490-499f-a869-b36fbd545bba)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>   4</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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 B O Sc La   1.0     7.6740625800000002    0.0000000000000000    0.0240226600000000     0.0000000000000000    9.9028542000000002    0.0000000000000000    -3.1658987900000000    0.0000000000000000   11.6008080699999994 B O Sc La  16  48  12   4Direct   0.2448054800000000  0.9752482300000000  0.4991712000000000   0.7551945200000000  0.9752482300000000  0.0008288000000000   0.7551945200000000  0.0247517700000000  0.5008288000000001   0.2448054800000000  0.0247517700000000  0.9991712000000000   0.7022053300000000  0.1941759100000000  0.7258087700000000   0.2977946700000000  0.1941759100000000  0.7741912300000000   0.2977946700000000  0.8058240900000000  0.2741912300000000   0.7022053300000000  0.8058240900000000  0.2258087700000000   0.7448054800000000  0.4752482300000000  0.4991712000000000   0.2551945200000000  0.4752482300000000  0.0008288000000000   0.2551945200000000  0.5247517700000000  0.5008288000000001   0.7448054800000000  0.5247517700000000  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0.5000000000000000  0.5412198100000001  0.2500000000000000   0.0000000000000000  0.9587801900000000  0.7500000000000000   0.0000000000000000  0.0412198100000000  0.2500000000000000vasp-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     3     2     2 0.000 0.000 0.000