# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c8ad1998-3f5c-463e-bb32-37541bb6a46f/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 Ba3Sc(BO2)9 / P6_3/m (176) / materials id 557994](https://mdr.nims.go.jp/datasets/37c787cf-2699-4295-8b2f-fee1861ad839)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   2</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>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  36</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 Sc B O   1.0     7.1621137800000003    0.0000000200000000    0.0000000000000000    -3.5810569000000001    6.2025724699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.2883504700000010 Ba Sc B O   6   2  18  36Direct   0.3333333300000000  0.6666666700000000  0.6264675300000000   0.6666666700000000  0.3333333300000000  0.1264675300000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.8735324700000000   0.6666666700000000  0.3333333300000000  0.3735324700000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6198468400000000  0.5057596000000000  0.7500000000000000   0.1684466500000000  0.4439602300000000  0.0795916500000000   0.7244864300000000  0.1684466500000000  0.9204083500000000   0.8859127400000000  0.3801531600000000  0.7500000000000000   0.2755135700000000  0.8315533500000000  0.0795916500000000   0.4942404000000000  0.1140872600000000  0.7500000000000000   0.8315533500000000  0.5560397699999999  0.5795916500000000   0.8315533500000000  0.5560397699999999  0.9204083500000000   0.2755135700000000  0.8315533500000000  0.4204083500000000   0.5057596000000000  0.8859127400000000  0.2500000000000000   0.1140872600000000  0.6198468400000000  0.2500000000000000   0.1684466500000000  0.4439602300000000  0.4204083500000000   0.5560397699999999  0.7244864300000000  0.0795916500000000   0.7244864300000000  0.1684466500000000  0.5795916500000000   0.5560397699999999  0.7244864300000000  0.4204083500000000   0.4439602300000000  0.2755135700000000  0.5795916500000000   0.3801531600000000  0.4942404000000000  0.2500000000000000   0.4439602300000000  0.2755135700000000  0.9204083500000000   0.1187502700000000  0.6114390700000000  0.0792791200000000   0.2394842200000000  0.2295667200000000  0.9213900300000000   0.5073111900000000  0.1187502700000000  0.9207208800000000   0.2888717800000000  0.8336905000000000  0.2500000000000000   0.8336905000000000  0.5448187200000000  0.7500000000000000   0.6114390700000000  0.4926888100000000  0.5792791200000000   0.4926888100000000  0.8812497300000000  0.4207208800000000   0.3302117900000000  0.9135141500000000  0.7500000000000000   0.7704332800000000  0.0099174900000000  0.5786099700000000   0.9135141500000000  0.5833023500000001  0.2500000000000000   0.0864858500000000  0.4166976500000000  0.7500000000000000   0.2295667200000000  0.9900825100000000  0.4213900300000000   0.3885609300000000  0.5073111900000000  0.0792791200000000   0.4166976500000000  0.3302117900000000  0.2500000000000000   0.4926888100000000  0.8812497300000000  0.0792791200000000   0.9900825100000000  0.7605157800000000  0.9213900300000000   0.5448187200000000  0.7111282200000000  0.2500000000000000   0.1187502700000000  0.6114390700000000  0.4207208800000000   0.6697882100000000  0.0864858500000000  0.2500000000000000   0.1663095000000000  0.4551812800000000  0.2500000000000000   0.3885609300000000  0.5073111900000000  0.4207208800000000   0.2295667200000000  0.9900825100000000  0.0786099700000000   0.7605157800000000  0.7704332800000000  0.4213900300000000   0.8812497300000000  0.3885609300000000  0.9207208800000000   0.7704332800000000  0.0099174900000000  0.9213900300000000   0.9900825100000000  0.7605157800000000  0.5786099700000000   0.0099174900000000  0.2394842200000000  0.4213900300000000   0.7605157800000000  0.7704332800000000  0.0786099700000000   0.4551812800000000  0.2888717800000000  0.7500000000000000   0.6114390700000000  0.4926888100000000  0.9207208800000000   0.7111282200000000  0.1663095000000000  0.7500000000000000   0.8812497300000000  0.3885609300000000  0.5792791200000000   0.0099174900000000  0.2394842200000000  0.0786099700000000   0.5073111900000000  0.1187502700000000  0.5792791200000000   0.5833023500000001  0.6697882100000000  0.7500000000000000   0.2394842200000000  0.2295667200000000  0.5786099700000000vasp-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     3     1 0.000 0.000 0.000