# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/706bcc64-666c-4b84-a984-b03216fbc5b6/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 Na2ZrO3 / C2/c (15) / materials id 990440](https://mdr.nims.go.jp/datasets/86cb83f2-39c2-43ef-953f-3cb5b7a931d6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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/POSCAR-unitcell Na Zr O   1.0     5.6078915299999998    0.0000000000000000   -0.0029048200000000     0.0000000000000000    9.7266729200000004    0.0000000000000000    -1.9145577499999999    0.0000000000000000   10.9201844799999996 Na Zr O  16   8  24Direct   0.0000000000000000  0.9148750200000000  0.7500000000000000   0.0000000000000000  0.0851249800000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.7619543500000000  0.0791978000000000  0.5002713100000000   0.2380456500000000  0.0791978000000000  0.9997286900000000   0.2380456500000000  0.9208022000000000  0.4997286900000000   0.7619543500000000  0.9208022000000000  0.0002713100000000   0.5000000000000000  0.4148750200000000  0.7500000000000000   0.5000000000000000  0.5851249800000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.2619543500000000  0.5791978000000000  0.5002713100000000   0.7380456500000000  0.5791978000000000  0.9997286900000000   0.7380456500000000  0.4208022000000000  0.4997286900000000   0.2619543500000000  0.4208022000000000  0.0002713100000000   0.5000000000000000  0.0817059200000000  0.7500000000000000   0.5000000000000000  0.9182940800000000  0.2500000000000000   0.0000000000000000  0.7506733100000000  0.2500000000000000   0.0000000000000000  0.2493266900000000  0.7500000000000000   0.0000000000000000  0.5817059200000000  0.7500000000000000   0.0000000000000000  0.4182940800000000  0.2500000000000000   0.5000000000000000  0.2506733100000000  0.2500000000000000   0.5000000000000000  0.7493266900000000  0.7500000000000000   0.5934688200000000  0.0850216000000000  0.1448090700000000   0.4065311800000000  0.0850216000000000  0.3551909300000000   0.4065311800000000  0.9149784000000000  0.8551909300000000   0.5934688200000000  0.9149784000000000  0.6448090700000000   0.6501153800000000  0.2290457600000000  0.6450989200000000   0.3498846200000000  0.2290457600000000  0.8549010800000000   0.3498846200000000  0.7709542400000000  0.3549010800000000   0.6501153800000000  0.7709542400000000  0.1450989200000000   0.8513455599999999  0.1000729800000000  0.8568952500000000   0.1486544400000000  0.1000729800000000  0.6431047500000000   0.1486544400000000  0.8999270200000000  0.1431047500000000   0.8513455599999999  0.8999270200000000  0.3568952500000000   0.0934688200000000  0.5850215999999999  0.1448090700000000   0.9065311800000000  0.5850215999999999  0.3551909300000000   0.9065311800000000  0.4149784000000000  0.8551909300000000   0.0934688200000000  0.4149784000000000  0.6448090700000000   0.1501153800000000  0.7290457600000000  0.6450989200000000   0.8498846200000000  0.7290457600000000  0.8549010800000000   0.8498846200000000  0.2709542400000000  0.3549010800000000   0.1501153800000000  0.2709542400000000  0.1450989200000000   0.3513455600000000  0.6000729800000000  0.8568952500000000   0.6486544400000001  0.6000729800000000  0.6431047500000000   0.6486544400000001  0.3999270200000000  0.1431047500000000   0.3513455600000000  0.3999270200000000  0.3568952500000000vasp-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     2     2 0.000 0.000 0.000