# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9261ece9-4d85-44c2-a952-7e1e8634acf1/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 Sr3Li4(GeN3)2 / C2/m (12) / materials id 567371](https://mdr.nims.go.jp/datasets/eae5add3-6b55-4f14-bb61-163ab4fbaf35)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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>    <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 = 648.744200     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sr Li Ge N   1.0     6.1186801600000003    0.0000000000000000   -0.0028488900000000     0.0000000000000000    9.9682316400000008    0.0000000000000000    -0.1451190300000000    0.0000000000000000    6.2788974099999999 Sr Li Ge N   6   8   4  12Direct   0.0000000000000000  0.1898207500000000  0.5000000000000000   0.0000000000000000  0.8101792500000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.6898207500000000  0.5000000000000000   0.5000000000000000  0.3101792500000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8624422800000000  0.6786621700000000  0.1197805400000000   0.1375577200000000  0.3213378300000000  0.8802194600000000   0.1375577200000000  0.6786621700000000  0.8802194600000000   0.8624422800000000  0.3213378300000000  0.1197805400000000   0.3624422800000000  0.1786621700000000  0.1197805400000000   0.6375577200000000  0.8213378300000000  0.8802194600000000   0.6375577200000000  0.1786621700000000  0.8802194600000000   0.3624422800000000  0.8213378300000000  0.1197805400000000   0.1130018400000000  0.5000000000000000  0.3207117200000000   0.8869981600000000  0.5000000000000000  0.6792882800000000   0.6130018400000000  0.0000000000000000  0.3207117200000000   0.3869981600000000  0.0000000000000000  0.6792882800000000   0.7950273200000000  0.3435766700000000  0.8017448300000000   0.2049726800000000  0.6564233300000000  0.1982551700000000   0.7995143600000000  0.5000000000000000  0.3676619500000000   0.2004856400000000  0.5000000000000000  0.6323380500000000   0.7950273200000000  0.6564233300000000  0.8017448300000000   0.2049726800000000  0.3435766700000000  0.1982551700000000   0.2950273200000000  0.8435766700000000  0.8017448300000000   0.7049726800000000  0.1564233300000000  0.1982551700000000   0.2995143600000000  0.0000000000000000  0.3676619500000000   0.7004856400000000  0.0000000000000000  0.6323380500000000   0.2950273200000000  0.1564233300000000  0.8017448300000000   0.7049726800000000  0.8435766700000000  0.1982551700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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