# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/11ff59c1-7d18-4144-ad04-a216f2b3be9e/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 Ca3(GeP2)2 / P2_1/c (14) / materials id 17817](https://mdr.nims.go.jp/datasets/f8eca8f2-3d07-47f4-bb0b-5d26108c7756)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 403.382200     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 P Ca Ge   1.0     7.0483867499999997    0.0000000000000000    0.0073984700000000     0.0000000000000000   17.2747951999999998    0.0000000000000000    -2.5823436100000001    0.0000000000000000    6.5020560200000004 P Ca Ge  16  12   8Direct   0.5024090299999999  0.5656776299999999  0.7467012500000000   0.9684278100000000  0.3148345400000000  0.2767346900000000   0.9684278100000000  0.1851654600000000  0.7767346900000001   0.0315721900000000  0.6851654600000000  0.7232653099999999   0.5130713900000000  0.6963462600000000  0.2276606900000000   0.4869286100000000  0.1963462600000000  0.2723393100000000   0.4869286100000000  0.3036537400000000  0.7723393100000000   0.5130713900000000  0.8036537400000000  0.7276606900000000   0.0027867900000000  0.9422644400000000  0.7472227200000000   0.0315721900000000  0.8148345400000000  0.2232653100000000   0.9972132100000000  0.4422644400000000  0.7527772800000000   0.9972132100000000  0.0577355600000000  0.2527772800000000   0.4975909700000000  0.0656776300000000  0.7532987500000000   0.4975909700000000  0.4343223700000000  0.2532987500000000   0.5024090299999999  0.9343223700000000  0.2467012500000000   0.0027867900000000  0.5577355600000000  0.2472227200000000   0.7840985400000000  0.6829828200000000  0.9886430600000000   0.2159014600000000  0.1829828200000000  0.5113569400000000   0.7427408400000000  0.9390727000000000  0.9879765900000000   0.7840985400000000  0.8170171800000000  0.4886430600000000   0.2624280100000000  0.5603486100000000  0.0039167200000000   0.7375719900000000  0.0603486100000000  0.4960832800000000   0.7375719900000000  0.4396513900000000  0.9960832800000000   0.2624280100000000  0.9396513900000000  0.5039167200000000   0.7427408400000000  0.5609273000000000  0.4879765900000000   0.2572591600000000  0.0609273000000000  0.0120234100000000   0.2572591600000000  0.4390727000000000  0.5120234100000001   0.2159014600000000  0.3170171800000000  0.0113569400000000   0.7921132200000001  0.1249687300000000  0.9696626100000000   0.2078867800000000  0.8750312700000000  0.0303373900000000   0.7921132200000001  0.3750312700000000  0.4696626100000000   0.3188609200000000  0.7575716100000001  0.9151934100000000   0.6811390800000000  0.2575716100000000  0.5848065900000000   0.6811390800000000  0.2424283900000000  0.0848065900000000   0.3188609200000000  0.7424283899999999  0.4151934100000000   0.2078867800000000  0.6249687300000000  0.5303373900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     1     3 0.000 0.000 0.000