# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4295f485-e6ce-47e2-9e68-b96ad397f8f7/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 Cd2Ge7O16 / P-4b2 (117) / materials id 29213](https://mdr.nims.go.jp/datasets/ff28b840-efbf-4f19-8764-bfe8cff2d254)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  42</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  12</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </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 Cd   1.0    11.2836745999999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2836745999999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.6740500799999998 O Ge Cd  32  14   4Direct   0.0661132800000000  0.1385528700000000  0.3315501000000000   0.9338867200000001  0.8614471299999999  0.3315501000000000   0.1385528700000000  0.9338867200000001  0.6684498999999999   0.8614471299999999  0.0661132800000000  0.6684498999999999   0.5661132799999999  0.3614471300000000  0.3315501000000000   0.3614471300000000  0.4338867200000000  0.6684498999999999   0.6385528700000001  0.5661132799999999  0.6684498999999999   0.4338867200000000  0.6385528700000001  0.3315501000000000   0.2324058200000000  0.1742211100000000  0.7704747900000000   0.7675941800000000  0.8257788900000000  0.7704747900000000   0.1742211100000000  0.7675941800000000  0.2295252100000000   0.8257788900000000  0.2324058200000000  0.2295252100000000   0.7324058200000000  0.3257788900000000  0.7704747900000000   0.3257788900000000  0.2675941800000000  0.2295252100000000   0.6742211100000000  0.7324058200000000  0.2295252100000000   0.2675941800000000  0.6742211100000000  0.7704747900000000   0.2817095100000000  0.0279996400000000  0.2269124100000000   0.7182904900000000  0.9720003600000000  0.2269124100000000   0.1196585800000000  0.5000804999999999  0.7470892499999999   0.5000804999999999  0.8803414200000000  0.2529107500000000   0.4999195000000000  0.1196585800000000  0.2529107500000000   0.8803414200000000  0.4999195000000000  0.7470892499999999   0.9999195000000000  0.3803414200000000  0.2529107500000000   0.0000805000000000  0.6196585800000001  0.2529107500000000   0.6196585800000001  0.9999195000000000  0.7470892499999999   0.3803414200000000  0.0000805000000000  0.7470892499999999   0.2182904900000000  0.5279996400000000  0.2269124100000000   0.5279996400000000  0.7817095100000000  0.7730875900000000   0.4720003600000000  0.2182904900000000  0.7730875900000000   0.7817095100000000  0.4720003600000000  0.2269124100000000   0.9720003600000000  0.2817095100000000  0.7730875900000000   0.0279996400000000  0.7182904900000000  0.7730875900000000   0.1866866300000000  0.0680169800000000  0.5107328300000000   0.8133133700000000  0.9319830200000000  0.5107328300000000   0.0680169800000000  0.8133133700000000  0.4892671700000000   0.9319830200000000  0.1866866300000000  0.4892671700000000   0.6866866300000001  0.4319830200000000  0.5107328300000000   0.4319830200000000  0.3133133700000000  0.4892671700000000   0.5680169800000000  0.6866866300000001  0.4892671700000000   0.3133133700000000  0.5680169800000000  0.5107328300000000   0.3648765900000000  0.1351234100000000  0.0000000000000000   0.1351234100000000  0.6351234100000001  0.0000000000000000   0.8648765899999999  0.3648765900000000  0.0000000000000000   0.6351234100000001  0.8648765899999999  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.1638820000000000  0.3361180000000000  0.0000000000000000   0.3361180000000000  0.8361180000000000  0.0000000000000000   0.6638820000000001  0.1638820000000000  0.0000000000000000   0.8361180000000000  0.6638820000000001  0.0000000000000000vasp-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     2     4 0.000 0.000 0.000