# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/21cd6520-6c59-43a8-8f05-0f81bd8cbaf1/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 Ga3PO7 / R3m (160) / materials id 3107](https://mdr.nims.go.jp/datasets/ffeb5cff-3c29-473a-a14f-e1baae0c4107)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  42</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  18</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 = 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 O P Ga   1.0     7.9167800399999999    0.0000000000000000    0.0000000000000000    -3.9583900200000000    6.8561326300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7538734700000003 O P Ga  21   3   9Direct   0.4405936100000000  0.8811872100000000  0.8495667800000000   0.4136121400000000  0.2068060600000000  0.9425138500000000   0.7931939400000000  0.5863878600000000  0.9425138500000000   0.1188127900000000  0.5594063899999999  0.8495667800000000   0.4405936100000000  0.5594063899999999  0.8495667800000000   0.6666666700000000  0.3333333300000000  0.2224177000000000   0.7931939400000000  0.2068060600000000  0.9425138500000000   0.1072602800000000  0.2145205400000000  0.1829001200000000   0.0802788000000000  0.5401393999999999  0.2758471900000000   0.4598606000000000  0.9197212000000000  0.2758471900000000   0.7854794600000000  0.8927397200000000  0.1829001200000000   0.1072602800000000  0.8927397200000000  0.1829001200000000   0.3333333300000000  0.6666666700000000  0.5557510400000000   0.4598606000000000  0.5401393999999999  0.2758471900000000   0.7739269400000000  0.5478538800000000  0.5162334500000000   0.7469454700000000  0.8734727300000000  0.6091805200000000   0.1265272700000000  0.2530545300000000  0.6091805200000000   0.4521461200000000  0.2260730600000000  0.5162334500000000   0.7739269400000000  0.2260730600000000  0.5162334500000000   0.0000000000000000  0.0000000000000000  0.8890843700000000   0.1265272700000000  0.8734727300000000  0.6091805200000000   0.6666666700000000  0.3333333300000000  0.4576223800000000   0.3333333300000000  0.6666666700000000  0.7909557200000000   0.0000000000000000  0.0000000000000000  0.1242890500000000   0.5365766100000000  0.0731532300000000  0.0473060000000000   0.9268467700000000  0.4634233900000000  0.0473060000000000   0.5365766100000000  0.4634233900000000  0.0473060000000000   0.2032432800000000  0.4064865600000000  0.3806393300000000   0.5935134399999999  0.7967567200000000  0.3806393300000000   0.2032432800000000  0.7967567200000000  0.3806393300000000   0.8699099400000000  0.7398199000000000  0.7139726600000000   0.2601801000000000  0.1300900600000000  0.7139726600000000   0.8699099400000000  0.1300900600000000  0.7139726600000000vasp-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