# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/238f49ac-ead9-43d4-bbb0-313195ada15d/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 NaZr2(AsO4)3 / R-3c (167) / materials id 553912](https://mdr.nims.go.jp/datasets/c9d2e7d7-d094-4aeb-810c-6d35dbc52ed0)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 3 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 6Na 22.99000000 7.00000000 PAW_PBE Na_pv 19Sep2006 12Zr 91.22400000 12.00000000 PAW_PBE Zr_sv 04Jan2005 18As 74.92200000 15.00000000 PAW_PBE As_d 11Apr2003 72O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 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 As O 1.0 9.2087291899999997 0.0000000000000000 0.0000000000000000 -4.6043646000000003 7.9749934099999997 0.0000000000000000 0.0000000000000000 0.0000000000000000 23.0717625800000015 Na Zr As O 6 12 18 72Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.3333333300000000 0.6666666700000000 0.1666666700000000 0.6666666700000000 0.3333333300000000 0.3333333300000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.3333333300000000 0.6666666700000000 0.6666666700000000 0.6666666700000000 0.3333333300000000 0.8333333300000000 0.6666666700000000 0.3333333300000000 0.1907053100000000 0.3333333300000000 0.6666666700000000 0.3092946900000000 0.3333333300000000 0.6666666700000000 0.0240386400000000 0.0000000000000000 0.0000000000000000 0.1426280200000000 0.3333333300000000 0.6666666700000000 0.5240386400000000 0.0000000000000000 0.0000000000000000 0.6426280200000001 0.0000000000000000 0.0000000000000000 0.3573719800000000 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0.8507178399999999 0.4944984800000000 0.4167174600000000 0.3562193700000000 0.8507178399999999 0.5832825400000000 0.8388348500000000 0.8159488300000000 0.5833841300000000 0.9771139700000000 0.1611651500000000 0.5833841300000000 0.5142862000000000 0.8578198500000001 0.3570381500000000 0.1492821600000000 0.5055015199999999 0.5832825400000000 0.8476195300000000 0.3231330200000000 0.5237048100000000 0.6768669800000000 0.5244865100000000 0.5237048100000000 0.4755134900000000 0.1523804700000000 0.5237048100000000 0.4944984800000000 0.6437806300000000 0.5832825400000000 0.4857138000000000 0.1421801500000000 0.6429618500000001 0.1611651500000000 0.1840511700000000 0.4166158700000000 0.5244865100000000 0.8476195300000000 0.4762951900000000 0.3231330200000000 0.4755134900000000 0.4762951900000000 0.8159488300000000 0.9771139700000000 0.4166158700000000 0.1840511700000000 0.0228860300000000 0.5833841300000000 0.1421801500000000 0.6564663600000000 0.3570381500000000 0.8578198500000001 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0.9762951900000000 0.8278318099999999 0.5173845000000000 0.7499492100000000 0.1911531800000000 0.1809528600000000 0.8096285200000000 0.9897996900000000 0.8088468200000000 0.8096285200000000 0.4826155000000000 0.3104473000000000 0.7499492100000000 0.8507178399999999 0.3562193700000000 0.9167174600000000 0.8088468200000000 0.9897996900000000 0.6903714800000000 0.5244865100000000 0.6768669800000000 0.9762951900000000 0.1721681900000000 0.6895527000000000 0.7500507900000000vasp-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 1 0.000 0.000 0.000