# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2f2dbdb4-a165-4c10-a638-7494e88c5bd4/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 YBiO3 / R-3 (148) / materials id 754152](https://mdr.nims.go.jp/datasets/136c08e1-b7e0-4330-9448-ce05e605466a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  72</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Y Bi O   1.0     5.9678460099999997   -0.0000000200000000    0.0000000000000000    -2.9839229899999999    5.1683062499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.7716512400000006 Y Bi O   6   6  18Direct   0.6666666700000000  0.3333333300000000  0.4736767700000000   0.3333333300000000  0.6666666700000000  0.5263232300000000   0.3333333300000000  0.6666666700000000  0.8070101100000000   0.0000000000000000  0.0000000000000000  0.8596565600000000   0.0000000000000000  0.0000000000000000  0.1403434400000000   0.6666666700000000  0.3333333300000000  0.1929898900000000   0.0000000000000000  0.0000000000000000  0.3594855600000000   0.0000000000000000  0.0000000000000000  0.6405144400000000   0.6666666700000000  0.3333333300000000  0.6928188900000001   0.6666666700000000  0.3333333300000000  0.9738477700000000   0.3333333300000000  0.6666666700000000  0.0261522300000000   0.3333333300000000  0.6666666700000000  0.3071811100000000   0.5904598200000000  0.9586348400000000  0.4147993300000000   0.9586348400000000  0.3681750200000000  0.5852006700000000   0.6318249800000000  0.5904598200000000  0.5852006700000000   0.3681750200000000  0.4095401800000000  0.4147993300000000   0.0413651600000000  0.6318249800000000  0.4147993300000000   0.4095401800000000  0.0413651600000000  0.5852006700000000   0.2571264800000000  0.2919681800000000  0.7481326699999999   0.6253015100000000  0.7015083600000001  0.9185340000000000   0.2984916400000000  0.9237931500000000  0.9185340000000000   0.0348416900000000  0.7428735200000001  0.7481326699999999   0.7080318200000000  0.9651583100000000  0.7481326699999999   0.0762068500000000  0.3746984900000000  0.9185340000000000   0.9237931500000000  0.6253015100000000  0.0814660000000000   0.2919681800000000  0.0348416900000000  0.2518673300000000   0.9651583100000000  0.2571264800000000  0.2518673300000000   0.7015083600000001  0.0762068500000000  0.0814660000000000   0.3746984900000000  0.2984916400000000  0.0814660000000000   0.7428735200000001  0.7080318200000000  0.2518673300000000vasp-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     4     4     1 0.000 0.000 0.000