# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3dd198b6-8ac3-4e14-8fc1-84b3d40267d0/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 Ca4GeN4 / P2_1/c (14) / materials id 29808](https://mdr.nims.go.jp/datasets/a8838092-e268-4a36-9646-76c09ca5dc2c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  64</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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>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 N Ca Ge   1.0     9.1715760999999993    0.0000000000000000    0.0105630200000000     0.0000000000000000    5.9927308200000002    0.0000000000000000    -4.9057916099999996    0.0000000000000000    9.8965959800000007 N Ca Ge  16  16   4Direct   0.0876147900000000  0.2531409500000000  0.5144155800000000   0.9123852100000001  0.7531409500000000  0.9855844200000000   0.9123852100000001  0.7468590500000001  0.4855844200000000   0.0876147900000000  0.2468590500000000  0.0144155800000000   0.8352016900000000  0.0869695000000000  0.1883530500000000   0.1647983100000000  0.5869694999999999  0.3116469500000000   0.3025598900000000  0.3888402600000000  0.8822876300000000   0.6974401100000001  0.8888402600000000  0.6177123700000000   0.6974401100000001  0.6111597400000000  0.1177123700000000   0.3025598900000000  0.1111597400000000  0.3822876300000000   0.4042173600000000  0.4820073600000000  0.6096799200000000   0.5957826399999999  0.9820073600000000  0.8903200800000000   0.5957826399999999  0.5179926400000000  0.3903200800000000   0.4042173600000000  0.0179926400000000  0.1096799200000000   0.1647983100000000  0.9130305000000000  0.8116469500000000   0.8352016900000000  0.4130305000000000  0.6883530500000000   0.8428284800000000  0.4148498100000000  0.3453981900000000   0.1571715200000000  0.9148498100000000  0.1546018100000000   0.1571715200000000  0.5851501900000000  0.6546018100000000   0.8428284800000000  0.0851501900000000  0.8453981900000000   0.0471882200000000  0.9232720600000000  0.3790191000000000   0.9528117800000000  0.4232720600000000  0.1209809000000000   0.3536331100000000  0.1551777000000000  0.7295612300000001   0.6463668900000000  0.6551777000000000  0.7704387699999999   0.6463668900000000  0.8448223000000000  0.2704387700000000   0.3536331100000000  0.3448223000000000  0.2295612300000000   0.4224837800000000  0.7442698599999999  0.9558310300000000   0.5775162200000000  0.2442698600000000  0.5441689700000000   0.5775162200000000  0.2557301400000000  0.0441689700000000   0.4224837800000000  0.7557301400000001  0.4558310300000000   0.9528117800000000  0.0767279400000000  0.6209808999999999   0.0471882200000000  0.5767279400000000  0.8790191000000001   0.2297301900000000  0.1399984900000000  0.9459282100000000   0.7702698100000001  0.6399984900000000  0.5540717900000001   0.7702698100000001  0.8600015100000000  0.0540717900000000   0.2297301900000000  0.3600015100000000  0.4459282100000000vasp-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     3     2 0.000 0.000 0.000