# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c130d720-15f8-4184-a2b3-bb5b5849990c/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 Li3GaN2 / Ia-3 (206) / materials id 3887](https://mdr.nims.go.jp/datasets/037cdab6-6444-4d12-9719-3fbb40731bbd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  32</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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/POSCAR-unitcell Li N Ga   1.0     9.5503394000000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.5503394000000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5503394000000004 Li N Ga  48  32  16Direct   0.6354616799999999  0.1277448000000000  0.1035004100000000   0.6354616799999999  0.8722552000000000  0.3964995900000000   0.8645383200000000  0.1277448000000000  0.8964995900000000   0.3964995900000000  0.6354616799999999  0.8722552000000000   0.1277448000000000  0.1035004100000000  0.6354616799999999   0.3722552000000000  0.1035004100000000  0.3645383200000000   0.6035004100000000  0.8645383200000000  0.8722552000000000   0.3722552000000000  0.8964995900000000  0.1354616800000000   0.3964995900000000  0.3645383200000000  0.6277448000000000   0.1277448000000000  0.8964995900000000  0.8645383200000000   0.6035004100000000  0.1354616800000000  0.6277448000000000   0.8645383200000000  0.8722552000000000  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0.1354616800000000  0.8722552000000000   0.3722552000000000  0.6035004100000000  0.6354616799999999   0.8964995900000000  0.3645383200000000  0.8722552000000000   0.1277448000000000  0.6035004100000000  0.3645383200000000   0.5223564600000000  0.0000000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.7500000000000000  0.4776435400000000   0.4776435400000000  0.0000000000000000  0.7500000000000000   0.7500000000000000  0.5223564600000000  0.5000000000000000   0.5223564600000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.2500000000000000  0.4776435400000000   0.7500000000000000  0.0223564600000000  0.5000000000000000   0.4776435400000000  0.5000000000000000  0.2500000000000000   0.2500000000000000  0.4776435400000000  0.5000000000000000   0.2500000000000000  0.9776435400000000  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0.5000000000000000  0.7500000000000000  0.0223564600000000   0.0000000000000000  0.2500000000000000  0.0223564600000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.1319097400000000  0.8680902600000000  0.3680902600000000   0.3680902600000000  0.8680902600000000  0.6319097400000000   0.6319097400000000  0.6319097400000000  0.6319097400000000   0.3680902600000000  0.1319097400000000  0.8680902600000000   0.8680902600000000  0.1319097400000000  0.6319097400000000   0.6319097400000000  0.1319097400000000  0.3680902600000000   0.3680902600000000  0.3680902600000000  0.3680902600000000   0.1319097400000000  0.3680902600000000  0.6319097400000000   0.6319097400000000  0.3680902600000000  0.8680902600000000   0.8680902600000000  0.3680902600000000  0.1319097400000000   0.1319097400000000  0.1319097400000000  0.1319097400000000   0.8680902600000000  0.6319097400000000  0.3680902600000000   0.3680902600000000  0.6319097400000000  0.1319097400000000   0.1319097400000000  0.6319097400000000  0.8680902600000000   0.8680902600000000  0.8680902600000000  0.8680902600000000   0.6319097400000000  0.8680902600000000  0.1319097400000000vasp-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     2     2     2 0.000 0.000 0.000