# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f5270e4e-411b-4c17-8d9c-b73dfe14987f/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 Tm2Ge2O7 / P4_12_12 (92) / materials id 14708](https://mdr.nims.go.jp/datasets/b4aa08ee-e01b-4158-bb25-ee4f7b4016e2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>   8</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </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 O Ge Tm   1.0     6.7219387499999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.7219387499999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.2252760800000004 O Ge Tm  28   8   8Direct   0.8560729300000001  0.3230193100000000  0.9565192400000000   0.1439270700000000  0.6769806899999999  0.4565192400000000   0.3230193100000000  0.8560729300000001  0.0434807600000000   0.8230193100000001  0.6439270699999999  0.7065192400000000   0.1769806900000000  0.3560729300000000  0.2065192400000000   0.6439270699999999  0.8230193100000001  0.2934807600000000   0.3560729300000000  0.1769806900000000  0.7934807600000000   0.6769806899999999  0.1439270700000000  0.5434807600000000   0.6624713700000000  0.9325670200000000  0.9292081500000000   0.3375286300000000  0.0674329800000000  0.4292081500000000   0.9325670200000000  0.6624713700000000  0.0707918500000000   0.4325670200000000  0.8375286300000000  0.6792081500000000   0.5674329800000000  0.1624713700000000  0.1792081500000000   0.8375286300000000  0.4325670200000000  0.3207918500000000   0.1624713700000000  0.5674329800000000  0.8207918500000000   0.0674329800000000  0.3375286300000000  0.5707918500000000   0.8030856800000000  0.1969143200000000  0.7500000000000000   0.3030856800000000  0.3030856800000000  0.0000000000000000   0.6969143200000000  0.6969143200000000  0.5000000000000000   0.1969143200000000  0.8030856800000000  0.2500000000000000   0.0794956900000000  0.9632322300000000  0.6203224100000000   0.5367677700000000  0.5794956900000000  0.8703224100000000   0.4632322300000000  0.4205043100000000  0.3703224100000000   0.5794956900000000  0.5367677700000000  0.1296775900000000   0.4205043100000000  0.4632322300000000  0.6296775900000000   0.9205043100000000  0.0367677700000000  0.1203224100000000   0.9632322300000000  0.0794956900000000  0.3796775900000000   0.0367677700000000  0.9205043100000000  0.8796775900000000   0.8505858400000000  0.1010934200000000  0.8826356500000000   0.1494141600000000  0.8989065800000000  0.3826356500000000   0.1010934200000000  0.8505858400000000  0.1173643500000000   0.6010934200000000  0.6494141600000001  0.6326356500000000   0.3989065800000000  0.3505858400000000  0.1326356500000000   0.6494141600000001  0.6010934200000000  0.3673643500000000   0.3505858400000000  0.3989065800000000  0.8673643500000000   0.8989065800000000  0.1494141600000000  0.6173643500000000   0.6441338000000000  0.1282154200000000  0.3640264000000000   0.3558662000000000  0.8717845800000000  0.8640264000000000   0.1282154200000000  0.6441338000000000  0.6359736000000000   0.6282154200000001  0.8558662000000000  0.1140264000000000   0.3717845800000000  0.1441338000000000  0.6140264000000000   0.8558662000000000  0.6282154200000001  0.8859736000000000   0.1441338000000000  0.3717845800000000  0.3859736000000000   0.8717845800000000  0.3558662000000000  0.1359736000000000vasp-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     3     2 0.000 0.000 0.000