# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d3b46837-a1f7-4fab-a066-9fe39c462d55/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 Sr7GeN6 / Pbcn (60) / materials id 568436](https://mdr.nims.go.jp/datasets/dbbda047-7210-4ffd-aff0-568ed95efc43)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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>  48</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 Sr Ge N   1.0    11.4991679500000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.5266250399999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.7501718700000009 Sr Ge N  28   4  24Direct   0.7256576400000000  0.6451362300000000  0.6261577700000001   0.9621541000000000  0.7368124500000000  0.4788198000000000   0.7743423600000000  0.1451362300000000  0.6261577700000001   0.5000000000000000  0.9370049200000000  0.2500000000000000   0.2947477500000000  0.6077223800000000  0.1226388500000000   0.4621541000000000  0.2368124500000000  0.0211802000000000   0.5000000000000000  0.0629950800000000  0.7500000000000000   0.0378459000000000  0.7368124500000000  0.0211802000000000   0.7052522500000000  0.6077223800000000  0.3773611500000000   0.0000000000000000  0.5629950800000000  0.7500000000000000   0.2743423600000000  0.3548637700000000  0.3738422300000000   0.7743423600000000  0.8548637700000000  0.1261577700000000   0.2052522500000000  0.8922776200000000  0.6226388500000000   0.7947477500000000  0.1077223800000000  0.3773611500000000   0.5378459000000000  0.2368124500000000  0.4788198000000000   0.2743423600000000  0.6451362300000000  0.8738422299999999   0.9621541000000000  0.2631875500000000  0.9788198000000000   0.2256576400000000  0.1451362300000000  0.8738422299999999   0.0378459000000000  0.2631875500000000  0.5211802000000000   0.0000000000000000  0.4370049200000000  0.2500000000000000   0.7947477500000000  0.8922776200000000  0.8773611500000000   0.2256576400000000  0.8548637700000000  0.3738422300000000   0.7256576400000000  0.3548637700000000  0.1261577700000000   0.7052522500000000  0.3922776200000000  0.8773611500000000   0.5378459000000000  0.7631875500000000  0.9788198000000000   0.2947477500000000  0.3922776200000000  0.6226388500000000   0.2052522500000000  0.1077223800000000  0.1226388500000000   0.4621541000000000  0.7631875500000000  0.5211802000000000   0.5000000000000000  0.5725846000000000  0.7500000000000000   0.0000000000000000  0.9274154000000000  0.2500000000000000   0.5000000000000000  0.4274154000000000  0.2500000000000000   0.0000000000000000  0.0725846000000000  0.7500000000000000   0.0455104900000000  0.9035436900000000  0.8566003100000000   0.6268603800000000  0.7437768900000000  0.7914944700000000   0.5455104900000001  0.4035436900000000  0.6433996900000001   0.8731396200000000  0.2437768900000000  0.7914944700000000   0.8337285300000000  0.5943995799999999  0.0025523500000000   0.1662714700000000  0.5943995799999999  0.4974476500000000   0.9544895100000000  0.9035436900000000  0.6433996900000001   0.3337285300000000  0.9056004200000000  0.9974476500000000   0.8337285300000000  0.4056004200000000  0.5025523500000000   0.1268603800000000  0.7562231100000000  0.2085055300000000   0.3731396200000000  0.7437768900000000  0.7085055300000000   0.1662714700000000  0.4056004200000000  0.9974476500000000   0.5455104900000001  0.5964563100000000  0.1433996900000000   0.4544895100000000  0.5964563100000000  0.3566003100000000   0.6268603800000000  0.2562231100000000  0.2914944700000000   0.8731396200000000  0.7562231100000000  0.2914944700000000   0.6662714700000000  0.0943995800000000  0.0025523500000000   0.0455104900000000  0.0964563100000000  0.3566003100000000   0.1268603800000000  0.2437768900000000  0.7085055300000000   0.9544895100000000  0.0964563100000000  0.1433996900000000   0.6662714700000000  0.9056004200000000  0.5025523500000000   0.3337285300000000  0.0943995800000000  0.4974476500000000   0.4544895100000000  0.4035436900000000  0.8566003100000000   0.3731396200000000  0.2562231100000000  0.2085055300000000vasp-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     1 0.000 0.000 0.000