# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bdbfa6ec-6dc1-458b-aac9-efecb6fc0504/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 Tm2GeO5 / Pnma (62) / materials id 770379](https://mdr.nims.go.jp/datasets/b001b5f8-81e5-475f-b363-a7daf235bb45)

## 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>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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 Ge O   1.0    10.0733920599999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.6234233900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8995786100000007 Tm Ge O   8   4  20Direct   0.8881581500000000  0.7500000000000000  0.7784063100000000   0.8644614800000000  0.7500000000000000  0.4447248600000000   0.6355385200000000  0.2500000000000000  0.9447248600000000   0.6118418500000000  0.2500000000000000  0.2784063100000000   0.3881581500000000  0.7500000000000000  0.7215936900000000   0.3644614800000000  0.7500000000000000  0.0552751400000000   0.1355385200000000  0.2500000000000000  0.5552751400000000   0.1118418500000000  0.2500000000000000  0.2215936900000000   0.8262148499999999  0.7500000000000000  0.1204459700000000   0.6737851500000001  0.2500000000000000  0.6204459700000000   0.3262148500000000  0.7500000000000000  0.3795540300000000   0.1737851500000000  0.2500000000000000  0.8795540300000000   0.0079127900000000  0.7500000000000000  0.6050964700000000   0.9953859500000000  0.7500000000000000  0.1548872300000000   0.7657999100000000  0.2500000000000000  0.1182043500000000   0.7560394600000000  0.2500000000000000  0.7705912000000000   0.7762088700000001  0.7500000000000000  0.9606409800000000   0.7237911299999999  0.2500000000000000  0.4606409800000000   0.7439605400000000  0.7500000000000000  0.2705912000000000   0.7342000900000001  0.7500000000000000  0.6182043500000001   0.5046140500000000  0.2500000000000000  0.6548872299999999   0.4920872100000000  0.2500000000000000  0.1050964700000000   0.5079127900000000  0.7500000000000000  0.8949035300000000   0.4953859500000000  0.7500000000000000  0.3451127700000000   0.2657999100000000  0.2500000000000000  0.3817956500000000   0.2560394600000000  0.2500000000000000  0.7294088000000001   0.2762088700000000  0.7500000000000000  0.5393590200000000   0.2237911300000000  0.2500000000000000  0.0393590200000000   0.2439605400000000  0.7500000000000000  0.2294088000000000   0.2342000900000000  0.7500000000000000  0.8817956500000000   0.0046140500000000  0.2500000000000000  0.8451127700000001   0.9920872100000000  0.2500000000000000  0.3949035300000000vasp-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