# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0e409a7a-3783-4331-a5c6-d92953bdddc4/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 Ca3UN4 / Fmm2 (42) / materials id 675286](https://mdr.nims.go.jp/datasets/3c29c1e8-2596-473c-bcb9-98d16c66faef)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  16</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </c></rc>    <rc><c>  64</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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 U N   1.0     6.8268069499999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8949669999999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.8268368800000001 Ca U N  12   4  16Direct   0.2500000000000000  0.7500000000000000  0.2530063300000000   0.7500000000000000  0.7500000000000000  0.2530063300000000   0.0000000000000000  0.0000000000000000  0.5030085100000000   0.2500000000000000  0.2500000000000000  0.7530063300000001   0.7500000000000000  0.2500000000000000  0.7530063300000001   0.0000000000000000  0.5000000000000000  0.0030085100000000   0.7500000000000000  0.7500000000000000  0.7530063300000001   0.2500000000000000  0.7500000000000000  0.7530063300000001   0.5000000000000000  0.0000000000000000  0.0030085100000000   0.7500000000000000  0.2500000000000000  0.2530063300000000   0.2500000000000000  0.2500000000000000  0.2530063300000000   0.5000000000000000  0.5000000000000000  0.5030085100000000   0.0000000000000000  0.5000000000000000  0.5030100900000001   0.0000000000000000  0.0000000000000000  0.0030100900000000   0.5000000000000000  0.5000000000000000  0.0030100900000000   0.5000000000000000  0.0000000000000000  0.5030100900000001   0.2499977000000000  0.5000000000000000  0.7530100000000000   0.0000000000000000  0.7032843799999999  0.5030070700000000   0.2500023000000000  0.5000000000000000  0.2530100000000000   0.0000000000000000  0.7967156200000001  0.0030070700000000   0.2499977000000000  0.0000000000000000  0.2530100000000000   0.0000000000000000  0.2032843800000000  0.0030070700000000   0.2500023000000000  0.0000000000000000  0.7530100000000000   0.0000000000000000  0.2967156200000000  0.5030070700000000   0.7499977000000000  0.5000000000000000  0.2530100000000000   0.5000000000000000  0.7032843799999999  0.0030070700000000   0.7500023000000000  0.5000000000000000  0.7530100000000000   0.5000000000000000  0.7967156200000001  0.5030070700000000   0.7499977000000000  0.0000000000000000  0.7530100000000000   0.5000000000000000  0.2032843800000000  0.5030070700000000   0.7500023000000000  0.0000000000000000  0.2530100000000000   0.5000000000000000  0.2967156200000000  0.0030070700000000vasp-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     3     2     3 0.000 0.000 0.000