# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9a6b3f4f-025c-4596-aa05-22c5adc6d57d/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 Lu2TiO5 / Pnma (62) / materials id 771126](https://mdr.nims.go.jp/datasets/4c8785c7-53ba-4b2c-8d58-b15571ba4b22)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <rc><c>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  60</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 Lu Ti O   1.0     7.1654672699999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.5576984000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.9688924799999992 Lu Ti O   8   4  20Direct   0.9143148500000000  0.7500000000000000  0.0910716500000000   0.8583162100000000  0.7500000000000000  0.7326829900000000   0.6416837900000000  0.2500000000000000  0.2326829900000000   0.5856851500000000  0.2500000000000000  0.5910716499999999   0.4143148500000000  0.7500000000000000  0.4089283500000000   0.3583162100000000  0.7500000000000000  0.7673170100000000   0.1416837900000000  0.2500000000000000  0.2673170100000000   0.0856851500000000  0.2500000000000000  0.9089283500000001   0.8739232900000000  0.7500000000000000  0.4265482700000000   0.6260767100000000  0.2500000000000000  0.9265482700000000   0.3739232900000000  0.7500000000000000  0.0734517300000000   0.1260767100000000  0.2500000000000000  0.5734517299999999   0.9130899400000000  0.2500000000000000  0.1794980900000000   0.9238950500000001  0.2500000000000000  0.4530739900000000   0.8896436000000000  0.2500000000000000  0.6492403099999999   0.8493954400000000  0.2500000000000000  0.0032442400000000   0.7125604300000000  0.7500000000000000  0.3288593500000000   0.7874395700000000  0.2500000000000000  0.8288593500000000   0.6506045600000000  0.7500000000000000  0.5032442400000000   0.6103564000000000  0.7500000000000000  0.1492403100000000   0.5761049499999999  0.7500000000000000  0.9530739900000000   0.5869100600000000  0.7500000000000000  0.6794980900000001   0.4130899400000000  0.2500000000000000  0.3205019100000000   0.4238950500000000  0.2500000000000000  0.0469260100000000   0.3896436000000000  0.2500000000000000  0.8507596900000001   0.3493954400000000  0.2500000000000000  0.4967557600000000   0.2125604300000000  0.7500000000000000  0.1711406500000000   0.2874395700000000  0.2500000000000000  0.6711406500000000   0.1506045600000000  0.7500000000000000  0.9967557600000000   0.1103564000000000  0.7500000000000000  0.3507596900000000   0.0761049500000000  0.7500000000000000  0.5469260100000000   0.0869100600000000  0.7500000000000000  0.8205019099999999vasp-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     6     1 0.000 0.000 0.000