# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1d3b40da-acc1-4322-8968-6c1cbf834bb5/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 Tm2TiO5 / Pnma (62) / materials id 752579](https://mdr.nims.go.jp/datasets/a320872f-07c2-4c04-99f7-cb600d7fe623)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </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 Tm Ti O   1.0    10.1583113500000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.6058763699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.0911129000000006 Tm Ti O   8   4  20Direct   0.1194289600000000  0.2500000000000000  0.2746816900000000   0.1352285100000000  0.2500000000000000  0.9436925200000000   0.3647714900000000  0.7500000000000000  0.4436925200000000   0.3805710400000000  0.7500000000000000  0.7746816900000000   0.6194289600000000  0.2500000000000000  0.2253183100000000   0.6352285100000000  0.2500000000000000  0.5563074800000001   0.8647714900000000  0.7500000000000000  0.0563074800000000   0.8805710400000000  0.7500000000000000  0.7253183100000000   0.1702565500000000  0.2500000000000000  0.6171270600000001   0.3297434500000000  0.7500000000000000  0.1171270600000000   0.6702565500000000  0.2500000000000000  0.8828729399999999   0.8297434500000000  0.7500000000000000  0.3828729400000000   0.0057804700000000  0.7500000000000000  0.8948108000000000   0.9997137699999999  0.2500000000000000  0.6535701000000000   0.2249097800000000  0.2500000000000000  0.4536777700000000   0.2385743000000000  0.7500000000000000  0.6144100800000001   0.2480492300000000  0.7500000000000000  0.2708164200000000   0.2519507700000000  0.2500000000000000  0.7708164200000001   0.2614257000000000  0.2500000000000000  0.1144100800000000   0.2750902200000000  0.7500000000000000  0.9536777700000000   0.5002862300000002  0.7500000000000000  0.1535701000000000   0.4942195300000000  0.2500000000000000  0.3948108000000000   0.5057804699999999  0.7500000000000000  0.6051892000000000   0.4997137700000000  0.2500000000000000  0.8464299000000000   0.7249097799999999  0.2500000000000000  0.0463222300000000   0.7385743000000000  0.7500000000000000  0.8855899200000000   0.7480492300000000  0.7500000000000000  0.2291835800000000   0.7519507700000000  0.2500000000000000  0.7291835799999999   0.7614257000000000  0.2500000000000000  0.3855899200000000   0.7750902200000001  0.7500000000000000  0.5463222300000000   0.0002862300000000  0.7500000000000000  0.3464299000000000   0.9942195300000000  0.2500000000000000  0.1051892000000000vasp-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     5     2 0.000 0.000 0.000