# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bb25c56a-f140-4fc4-a0a5-71413219fedf/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 Nd3GaO6 / Cmc2_1 (36) / materials id 11773](https://mdr.nims.go.jp/datasets/36549bc3-cb9c-436a-9e3d-4f481e077efe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  24</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </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 Ga Nd   1.0     9.1575475100000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.4769985499999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5712335499999996 O Ga Nd  24   4  12Direct   0.5000000000000000  0.2845903300000000  0.1747606300000000   0.5000000000000000  0.7154096700000000  0.6747606300000000   0.5000000000000000  0.4594380500000000  0.6350309900000000   0.5000000000000000  0.5405619500000001  0.1350309900000000   0.3408099000000000  0.9869809600000000  0.6980520299999999   0.6591901000000000  0.0130190400000000  0.1980520300000000   0.6591901000000000  0.9869809600000000  0.6980520299999999   0.3408099000000000  0.0130190400000000  0.1980520300000000   0.6549680099999999  0.7604857300000000  0.1711402500000000   0.3450319900000000  0.2395142700000000  0.6711402500000000   0.3450319900000000  0.7604857300000000  0.1711402500000000   0.6549680099999999  0.2395142700000000  0.6711402500000000   0.0000000000000000  0.7845903300000000  0.1747606300000000   0.0000000000000000  0.2154096700000000  0.6747606300000000   0.0000000000000000  0.9594380500000000  0.6350309900000000   0.0000000000000000  0.0405619500000000  0.1350309900000000   0.8408099000000000  0.4869809600000000  0.6980520299999999   0.1591901000000000  0.5130190400000000  0.1980520300000000   0.1591901000000000  0.4869809600000000  0.6980520299999999   0.8408099000000000  0.5130190400000000  0.1980520300000000   0.1549680100000000  0.2604857300000000  0.1711402500000000   0.8450319900000001  0.7395142699999999  0.6711402500000000   0.8450319900000001  0.2604857300000000  0.1711402500000000   0.1549680100000000  0.7395142699999999  0.6711402500000000   0.5000000000000000  0.3083898300000000  0.5023615200000000   0.5000000000000000  0.6916101700000000  0.0023615200000000   0.0000000000000000  0.8083898300000000  0.5023615200000000   0.0000000000000000  0.1916101700000000  0.0023615200000000   0.5000000000000000  0.1040392900000000  0.9239927600000000   0.5000000000000000  0.8959607100000000  0.4239927600000000   0.1925867600000000  0.8940681500000001  0.9686547700000000   0.8074132400000000  0.1059318500000000  0.4686547700000000   0.8074132400000000  0.8940681500000001  0.9686547700000000   0.1925867600000000  0.1059318500000000  0.4686547700000000   0.0000000000000000  0.6040392900000000  0.9239927600000000   0.0000000000000000  0.3959607100000000  0.4239927600000000   0.6925867600000000  0.3940681500000000  0.9686547700000000   0.3074132400000000  0.6059318499999999  0.4686547700000000   0.3074132400000000  0.3940681500000000  0.9686547700000000   0.6925867600000000  0.6059318499999999  0.4686547700000000vasp-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     4 0.000 0.000 0.000