# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/12f86051-1734-452e-a1f8-cc447c234c6b/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 LaMoN3 / C2/c (15) / materials id 989631](https://mdr.nims.go.jp/datasets/a9776b49-e6e8-46e3-b6b5-33f0e4cd7e37)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Mo</c><c>     95.94000000</c><c>     12.00000000</c><c>  PAW_PBE Mo_pv 04Feb2005               </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 La Mo N   1.0    10.6771350100000006    0.0000000000000000    0.0706669200000000     0.0000000000000000    9.9788710199999997    0.0000000000000000    -1.9531580200000001    0.0000000000000000    5.9484229199999996 La Mo N   8   8  24Direct   0.0000000000000000  0.6831001500000000  0.2500000000000000   0.0000000000000000  0.0918741700000000  0.2500000000000000   0.0000000000000000  0.9081258300000000  0.7500000000000000   0.0000000000000000  0.3168998500000000  0.7500000000000000   0.5000000000000000  0.1831001500000000  0.2500000000000000   0.5000000000000000  0.5918741700000000  0.2500000000000000   0.5000000000000000  0.4081258300000000  0.7500000000000000   0.5000000000000000  0.8168998500000000  0.7500000000000000   0.7910874400000000  0.5900709200000001  0.7448191800000000   0.2089125600000000  0.4099290800000000  0.2551808200000000   0.7910874400000000  0.4099290800000000  0.2448191800000000   0.2089125600000000  0.5900709200000001  0.7551808200000000   0.2910874400000000  0.0900709200000000  0.7448191800000000   0.7089125600000000  0.9099290799999999  0.2551808200000000   0.2910874400000000  0.9099290799999999  0.2448191800000000   0.7089125600000000  0.0900709200000000  0.7551808200000000   0.8667648600000000  0.7424398400000001  0.8575351300000000   0.3865301500000000  0.6124884100000000  0.8468654100000000   0.8504569600000000  0.4763403500000000  0.9993725100000000   0.1332351400000000  0.7424398400000001  0.6424648700000000   0.8667648600000000  0.2575601600000000  0.3575351300000000   0.3865301500000000  0.3875115900000000  0.3468654100000000   0.1495430400000000  0.5236596499999999  0.0006274900000000   0.6134698500000000  0.6124884100000000  0.6531345900000001   0.1332351400000000  0.2575601600000000  0.1424648700000000   0.1495430400000000  0.4763403500000000  0.5006274900000001   0.6134698500000000  0.3875115900000000  0.1531345900000000   0.8504569600000000  0.5236596499999999  0.4993725100000000   0.3667648600000000  0.2424398400000000  0.8575351300000000   0.8865301500000000  0.1124884100000000  0.8468654100000000   0.3504569600000000  0.9763403500000000  0.9993725100000000   0.6332351400000000  0.2424398400000000  0.6424648700000000   0.3667648600000000  0.7575601600000000  0.3575351300000000   0.8865301500000000  0.8875115900000000  0.3468654100000000   0.6495430400000000  0.0236596500000000  0.0006274900000000   0.1134698500000000  0.1124884100000000  0.6531345900000001   0.6332351400000000  0.7575601600000000  0.1424648700000000   0.6495430400000000  0.9763403500000000  0.5006274900000001   0.1134698500000000  0.8875115900000000  0.1531345900000000   0.3504569600000000  0.0236596500000000  0.4993725100000000vasp-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