# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/667bd9fe-90b8-4dd9-8522-3ee7fa704bde/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 Ga3NO3 / Pm (6) / materials id 778064](https://mdr.nims.go.jp/datasets/21fe82b3-ca44-4ee6-be97-73108808561b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  16</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Ga N O   1.0     8.0018392600000006    0.0000000000000000   -0.0080055800000000     0.0000000000000000    6.3437799799999999    0.0000000000000000    -3.9717368799999999    0.0000000000000000    7.0998901700000001 Ga N O  12   4  12Direct   0.4032763200000000  0.0000000000000000  0.1606382700000000   0.4080631200000000  0.5000000000000000  0.1716775100000000   0.8300643000000000  0.0000000000000000  0.2285365500000000   0.8390519300000000  0.5000000000000000  0.2244214600000000   0.7639153100000000  0.0000000000000000  0.5953158300000000   0.7514196700000000  0.5000000000000000  0.5867152000000000   0.2461718100000000  0.2570040800000000  0.4103904800000000   0.2461718100000000  0.7429959200000000  0.4103904800000000   0.1614348000000000  0.2431565400000000  0.7597479400000000   0.1614348000000000  0.7568434600000000  0.7597479400000000   0.6022846500000000  0.7499534299999999  0.8436174600000000   0.6022846500000000  0.2500465700000000  0.8436174600000000   0.3005098800000000  0.5000000000000000  0.3250990900000000   0.0247638200000000  0.0000000000000000  0.7150809300000001   0.6754940100000000  0.0000000000000000  0.9723615400000000   0.6863911800000000  0.5000000000000000  0.9694458100000000   0.3378681800000000  0.2520865700000000  0.0258417600000000   0.3378681800000000  0.7479134300000000  0.0258417600000000   0.6753465900000000  0.5000000000000000  0.3317002000000000   0.6621239200000000  0.0000000000000000  0.3319628400000000   0.9784177300000000  0.2469768800000000  0.3269090600000000   0.9784177300000000  0.7530231199999999  0.3269090600000000   0.6701045700000000  0.7497676799999999  0.6429149800000000   0.6701045700000000  0.2502323200000000  0.6429149800000000   0.2954060100000000  0.0000000000000000  0.3232952500000000   0.0245850700000000  0.5000000000000000  0.7077998800000000   0.3334151700000000  0.7487937700000000  0.6684536599999999   0.3334151700000000  0.2512062300000000  0.6684536599999999vasp-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     3     3     3 0.000 0.000 0.000