# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e861c317-a228-47e1-adfb-7cca6f442c20/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 CdGeO3 / C2/c (15) / materials id 2951](https://mdr.nims.go.jp/datasets/4bd6c211-7000-413f-ada8-c7641959ab3f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  16</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    10.2049057699999999    0.0000000000000000    0.0806701300000000     0.0000000000000000    9.6921887899999994    0.0000000000000000    -1.1715233700000001    0.0000000000000000    5.2684437800000001 O Ge Cd  24   8   8Direct   0.8752624100000000  0.7335888200000000  0.8710820100000000   0.1247375900000000  0.7335888200000000  0.6289179899999999   0.1247375900000000  0.2664111800000000  0.1289179900000000   0.8752624100000000  0.2664111800000000  0.3710820100000000   0.8538234900000000  0.4455226600000000  0.9348429700000001   0.1461765100000000  0.4455226600000000  0.5651570299999999   0.1461765100000000  0.5544773400000000  0.0651570300000000   0.8538234900000000  0.5544773400000000  0.4348429700000000   0.3791568500000000  0.4068824600000000  0.3472120100000000   0.6208431500000000  0.4068824600000000  0.1527879900000000   0.6208431500000000  0.5931175399999999  0.6527879900000000   0.3791568500000000  0.5931175399999999  0.8472120100000000   0.3752624100000000  0.2335888200000000  0.8710820100000000   0.6247375900000001  0.2335888200000000  0.6289179899999999   0.6247375900000001  0.7664111800000000  0.1289179900000000   0.3752624100000000  0.7664111800000000  0.3710820100000000   0.3538234900000000  0.9455226600000000  0.9348429700000001   0.6461765100000000  0.9455226600000000  0.5651570299999999   0.6461765100000000  0.0544773400000000  0.0651570300000000   0.3538234900000000  0.0544773400000000  0.4348429700000000   0.8791568500000000  0.9068824600000001  0.3472120100000000   0.1208431500000000  0.9068824600000001  0.1527879900000000   0.1208431500000000  0.0931175400000000  0.6527879900000000   0.8791568500000000  0.0931175400000000  0.8472120100000000   0.2042913300000000  0.5894259399999999  0.7759799800000000   0.7957086700000000  0.5894259399999999  0.7240200200000000   0.7957086700000000  0.4105740600000000  0.2240200200000000   0.2042913300000000  0.4105740600000000  0.2759799800000000   0.7042913300000000  0.0894259400000000  0.7759799800000000   0.2957086700000000  0.0894259400000000  0.7240200200000000   0.2957086700000000  0.9105740600000000  0.2240200200000000   0.7042913300000000  0.9105740600000000  0.2759799800000000   0.0000000000000000  0.2886919100000000  0.7500000000000000   0.0000000000000000  0.7113080899999999  0.2500000000000000   0.0000000000000000  0.9038884400000000  0.7500000000000000   0.0000000000000000  0.0961115600000000  0.2500000000000000   0.5000000000000000  0.7886919100000001  0.7500000000000000   0.5000000000000000  0.2113080900000000  0.2500000000000000   0.5000000000000000  0.4038884400000000  0.7500000000000000   0.5000000000000000  0.5961115600000000  0.2500000000000000vasp-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