# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0a441b19-dd86-430a-82e2-9b35e987c38d/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 Ca3Ge(ClO2)2 / Pnma (62) / materials id 555273](https://mdr.nims.go.jp/datasets/4dff839d-979a-4bb1-b85e-f5adcd7be984)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</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 Ca Ge Cl O   1.0    11.5289062399999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3005153800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6883187599999996 Ca Ge Cl O  12   4   8  16Direct   0.3357090300000000  0.5806018300000000  0.8845128500000000   0.9597890800000000  0.2500000000000000  0.9030697900000000   0.6642909699999999  0.4193981700000000  0.1154871500000000   0.0402109200000000  0.7500000000000000  0.0969302100000000   0.1642909700000000  0.4193981700000000  0.3845128500000000   0.4597890800000000  0.2500000000000000  0.5969302100000000   0.1642909700000000  0.0806018300000000  0.3845128500000000   0.3357090300000000  0.9193981700000000  0.8845128500000000   0.8357090300000000  0.9193981700000000  0.6154871500000000   0.8357090300000000  0.5806018300000000  0.6154871500000000   0.5402109200000000  0.7500000000000000  0.4030697900000000   0.6642909699999999  0.0806018300000000  0.1154871500000000   0.2215656700000000  0.2500000000000000  0.8229416400000000   0.7784343300000001  0.7500000000000000  0.1770583600000000   0.7215656699999999  0.2500000000000000  0.6770583600000000   0.2784343300000000  0.7500000000000000  0.3229416400000000   0.9286625300000000  0.4328403100000000  0.2528471000000000   0.0713374700000000  0.9328403100000000  0.7471529000000000   0.0713374700000000  0.5671596900000000  0.7471529000000000   0.5713374700000000  0.5671596900000000  0.7528471000000000   0.4286625300000000  0.4328403100000000  0.2471529000000000   0.9286625300000000  0.0671596900000000  0.2528471000000000   0.5713374700000000  0.9328403100000000  0.7528471000000000   0.4286625300000000  0.0671596900000000  0.2471529000000000   0.3041109100000000  0.3832123800000000  0.7195623099999999   0.8041109100000000  0.1167876200000000  0.7804376900000000   0.8995925800000000  0.7500000000000000  0.3718908900000000   0.1958890900000000  0.8832123800000000  0.2195623100000000   0.6639059300000000  0.2500000000000000  0.3911555500000000   0.8360940700000000  0.7500000000000000  0.8911555500000000   0.3360940700000000  0.7500000000000000  0.6088444500000000   0.3995925800000000  0.7500000000000000  0.1281091100000000   0.1958890900000000  0.6167876200000000  0.2195623100000000   0.6958890900000000  0.6167876200000000  0.2804376900000000   0.3041109100000000  0.1167876200000000  0.7195623099999999   0.6958890900000000  0.8832123800000000  0.2804376900000000   0.1004074200000000  0.2500000000000000  0.6281091100000000   0.1639059300000000  0.2500000000000000  0.1088444500000000   0.8041109100000000  0.3832123800000000  0.7804376900000000   0.6004074200000000  0.2500000000000000  0.8718908900000000vasp-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     3 0.000 0.000 0.000