# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/01594edd-9784-4261-aa62-a7c6f5d72bd2/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 / R3c (161) / materials id 989552](https://mdr.nims.go.jp/datasets/5ab5cf3f-f572-4aa6-ba9d-62023384b735)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Mo</c><c>     95.94000000</c><c>     12.00000000</c><c>  PAW_PBE Mo_pv 04Feb2005               </c></rc>    <rc><c>  72</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell La Mo N   1.0     5.6467127599999998    0.0000000000000000    0.0000000000000000    -2.8233563799999999    4.8901966999999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.7717569700000002 La Mo N   6   6  18Direct   0.0000000000000000  0.0000000000000000  0.7420221499999999   0.3333333300000000  0.6666666700000000  0.9086888200000000   0.6666666700000000  0.3333333300000000  0.0753554800000000   0.0000000000000000  0.0000000000000000  0.2420221500000000   0.3333333300000000  0.6666666700000000  0.4086888200000000   0.6666666700000000  0.3333333300000000  0.5753554800000000   0.6666666700000000  0.3333333300000000  0.8228465200000000   0.0000000000000000  0.0000000000000000  0.9895131900000000   0.3333333300000000  0.6666666700000000  0.1561798500000000   0.6666666700000000  0.3333333300000000  0.3228465200000000   0.0000000000000000  0.0000000000000000  0.4895131900000000   0.3333333300000000  0.6666666700000000  0.6561798500000000   0.7793760600000000  0.6660296299999999  0.9289215500000000   0.8866535700000000  0.2206239400000000  0.9289215500000000   0.3339703700000000  0.1133464300000000  0.9289215500000000   0.5533202400000000  0.9993629700000000  0.7622548900000000   0.4460427300000000  0.4466797600000000  0.7622548900000000   0.0006370300000000  0.5539572699999999  0.7622548900000000   0.4460427300000000  0.9993629700000000  0.2622548900000000   0.5533202400000000  0.5539572699999999  0.2622548900000000   0.0006370300000000  0.4466797600000000  0.2622548900000000   0.2199869000000000  0.3326963000000000  0.0955882200000000   0.1127094000000000  0.7800131000000000  0.0955882200000000   0.6673036999999999  0.8872906000000000  0.0955882200000000   0.1127094000000000  0.3326963000000000  0.5955882200000000   0.2199869000000000  0.8872906000000000  0.5955882200000000   0.6673036999999999  0.7800131000000000  0.5955882200000000   0.8866535700000000  0.6660296299999999  0.4289215500000000   0.7793760600000000  0.1133464300000000  0.4289215500000000   0.3339703700000000  0.2206239400000000  0.4289215500000000vasp-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     4     4     1 0.000 0.000 0.000