# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ab6412cf-ab9b-4a57-a2d8-0a2b37f989c6/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 BaTm2O4 / Pnma (62) / materials id 754599](https://mdr.nims.go.jp/datasets/65c27c10-28eb-4b11-9a6a-c793a41f8ccf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     6     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <rc><c>  64</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 Ba Tm O   1.0    10.2598553399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.3842487700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.8959659999999996 Ba Tm O   4   8  16Direct   0.7530822300000000  0.2500000000000000  0.3498889600000000   0.7469177700000000  0.7500000000000000  0.8498889600000000   0.2530822300000000  0.2500000000000000  0.1501110400000000   0.2469177700000000  0.7500000000000000  0.6501110400000000   0.9224326800000000  0.2500000000000000  0.6082795900000000   0.9266758700000000  0.2500000000000000  0.1103333600000000   0.5733241300000000  0.7500000000000000  0.6103333600000000   0.5775673200000000  0.7500000000000000  0.1082795900000000   0.4224326800000000  0.2500000000000000  0.8917204100000000   0.4266758700000000  0.2500000000000000  0.3896666400000000   0.0733241300000000  0.7500000000000000  0.8896666400000000   0.0775673200000000  0.7500000000000000  0.3917204100000000   0.9813521200000000  0.7500000000000000  0.7174328400000001   0.9313293900000000  0.2500000000000000  0.9258340000000000   0.8862499200000000  0.7500000000000000  0.4828220500000000   0.7902667700000000  0.7500000000000000  0.1555337000000000   0.7097332300000000  0.2500000000000000  0.6555337000000000   0.6137500800000000  0.2500000000000000  0.9828220500000000   0.5686706100000001  0.7500000000000000  0.4258340000000000   0.5186478800000001  0.2500000000000000  0.2174328400000000   0.4813521200000000  0.7500000000000000  0.7825671600000000   0.4313293900000000  0.2500000000000000  0.5741660000000000   0.3862499200000000  0.7500000000000000  0.0171779500000000   0.2902667700000000  0.7500000000000000  0.3444663000000000   0.2097332300000000  0.2500000000000000  0.8444663000000000   0.1137500800000000  0.2500000000000000  0.5171779500000000   0.0686706100000000  0.7500000000000000  0.0741660000000000   0.0186478800000000  0.2500000000000000  0.2825671600000000vasp-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     6     2 0.000 0.000 0.000