# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7e046213-4612-43ed-bc30-da88ffaf0b09/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 YBO3 / Cmcm (63) / materials id 29205](https://mdr.nims.go.jp/datasets/21b9e04c-1d81-4944-b53c-eef1ec90fd30)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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 Y   1.0    11.2812490600000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.5050034300000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.8140269000000000 B O Y  12  36  12Direct   0.1207243700000000  0.7864770000000000  0.2500000000000000   0.8792756300000000  0.7864770000000000  0.2500000000000000   0.0000000000000000  0.4235059200000000  0.2500000000000000   0.0000000000000000  0.5764940800000000  0.7500000000000000   0.8792756300000000  0.2135230000000000  0.7500000000000000   0.1207243700000000  0.2135230000000000  0.7500000000000000   0.6207243700000000  0.2864770000000000  0.2500000000000000   0.3792756300000000  0.2864770000000000  0.2500000000000000   0.5000000000000000  0.9235059200000000  0.2500000000000000   0.5000000000000000  0.0764940800000000  0.7500000000000000   0.3792756300000000  0.7135230000000000  0.7500000000000000   0.6207243700000000  0.7135230000000000  0.7500000000000000   0.8906499200000000  0.4440290000000000  0.7500000000000000   0.1093500800000000  0.4440290000000000  0.7500000000000000   0.0000000000000000  0.1163997000000000  0.7500000000000000   0.0000000000000000  0.8836003000000000  0.2500000000000000   0.1093500800000000  0.5559710000000000  0.2500000000000000   0.8906499200000000  0.5559710000000000  0.2500000000000000   0.6755072600000001  0.6582314200000000  0.6074655000000000   0.6755072600000001  0.6582314200000000  0.8925345000000000   0.8244927399999999  0.1582314200000000  0.6074655000000000   0.8244927399999999  0.1582314200000000  0.8925345000000000   0.0000000000000000  0.6853264200000000  0.6056589800000001   0.0000000000000000  0.6853264200000000  0.8943410200000000   0.0000000000000000  0.3146735800000000  0.1056589800000000   0.0000000000000000  0.3146735800000000  0.3943410200000000   0.8244927399999999  0.8417685800000000  0.1074655000000000   0.8244927399999999  0.8417685800000000  0.3925345000000000   0.6755072600000001  0.3417685800000000  0.1074655000000000   0.6755072600000001  0.3417685800000000  0.3925345000000000   0.3906499200000000  0.9440290000000000  0.7500000000000000   0.6093500800000000  0.9440290000000000  0.7500000000000000   0.5000000000000000  0.6163997000000000  0.7500000000000000   0.5000000000000000  0.3836003000000000  0.2500000000000000   0.6093500800000000  0.0559710000000000  0.2500000000000000   0.3906499200000000  0.0559710000000000  0.2500000000000000   0.1755072600000000  0.1582314200000000  0.6074655000000000   0.1755072600000000  0.1582314200000000  0.8925345000000000   0.3244927400000000  0.6582314200000000  0.6074655000000000   0.3244927400000000  0.6582314200000000  0.8925345000000000   0.5000000000000000  0.1853264200000000  0.6056589800000001   0.5000000000000000  0.1853264200000000  0.8943410200000000   0.5000000000000000  0.8146735800000000  0.1056589800000000   0.5000000000000000  0.8146735800000000  0.3943410200000000   0.3244927400000000  0.3417685800000000  0.1074655000000000   0.3244927400000000  0.3417685800000000  0.3925345000000000   0.1755072600000000  0.8417685800000000  0.1074655000000000   0.1755072600000000  0.8417685800000000  0.3925345000000000   0.8297081300000000  0.5000000000000000  0.0000000000000000   0.8297081300000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6702918700000000  0.0000000000000000  0.0000000000000000   0.6702918700000000  0.0000000000000000  0.5000000000000000   0.3297081300000000  0.0000000000000000  0.0000000000000000   0.3297081300000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.1702918700000000  0.5000000000000000  0.0000000000000000   0.1702918700000000  0.5000000000000000  0.5000000000000000vasp-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     3     2 0.000 0.000 0.000