# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ae87076c-3990-4edf-bd0d-3c3eed68626e/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 Na4Zr2Ti(CO4)4 / C2/c (15) / materials id 560843](https://mdr.nims.go.jp/datasets/53703ff7-d562-47ff-a9e0-c022257cdf76)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 3 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Na 22.99000000 7.00000000 PAW_PBE Na_pv 19Sep2006 8Zr 91.22400000 12.00000000 PAW_PBE Zr_sv 04Jan2005 4Ti 47.88000000 10.00000000 PAW_PBE Ti_pv 07Sep2000 16C 12.01100000 4.00000000 PAW_PBE C 08Apr2002 64O 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 Ti C O 1.0 10.1935283099999996 0.0000000000000000 -0.0089856200000000 0.0000000000000000 6.6249270800000000 0.0000000000000000 -1.2905706200000000 0.0000000000000000 17.9280172200000010 Na Zr Ti C O 16 8 4 16 64Direct 0.3978587800000000 0.0594482400000000 0.9178455599999999 0.8717120500000000 0.0868423200000000 0.9337365100000000 0.3978587800000000 0.9405517600000000 0.4178455600000000 0.6021412200000000 0.9405517600000000 0.0821544400000000 0.1282879500000000 0.9131576800000000 0.0662634900000000 0.6021412200000000 0.0594482400000000 0.5821544400000001 0.1282879500000000 0.0868423200000000 0.5662634900000000 0.8717120500000000 0.9131576800000000 0.4337365100000000 0.8978587800000000 0.5594482400000000 0.9178455599999999 0.3717120500000000 0.5868423199999999 0.9337365100000000 0.8978587800000000 0.4405517600000000 0.4178455600000000 0.1021412200000000 0.4405517600000000 0.0821544400000000 0.6282879500000000 0.4131576800000000 0.0662634900000000 0.1021412200000000 0.5594482400000000 0.5821544400000001 0.6282879500000000 0.5868423199999999 0.5662634900000000 0.3717120500000000 0.4131576800000000 0.4337365100000000 0.1919527700000000 0.8112318600000000 0.7476909600000000 0.8080472300000000 0.8112318600000000 0.7523090400000000 0.1919527700000000 0.1887681400000000 0.2476909600000000 0.8080472300000000 0.1887681400000000 0.2523090400000000 0.6919527700000000 0.3112318600000000 0.7476909600000000 0.3080472300000000 0.3112318600000000 0.7523090400000000 0.6919527700000000 0.6887681400000000 0.2476909600000000 0.3080472300000000 0.6887681400000000 0.2523090400000000 0.5000000000000000 0.1934672600000000 0.2500000000000000 0.5000000000000000 0.8065327400000000 0.7500000000000000 0.0000000000000000 0.6934672600000000 0.2500000000000000 0.0000000000000000 0.3065327400000000 0.7500000000000000 0.5942317400000000 0.6655938699999999 0.3830831000000000 0.5942317400000000 0.3344061300000000 0.8830831000000000 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0.3551102700000000 0.9452876099999999 0.5198353000000000 0.6918888300000000 0.3207872200000000 0.5198353000000000 0.3081111700000000 0.8207872200000000 0.5368670300000000 0.1930779900000000 0.3645667500000000 0.6357663200000000 0.0033169200000000 0.7402010600000000 0.6557328300000000 0.9341323700000000 0.9627766400000000 0.5368670300000000 0.8069220100000000 0.8645667500000001 0.7593240200000000 0.1844012700000000 0.3670069700000000 0.1365950700000000 0.8807320199999999 0.2372361400000000 0.4631329700000000 0.1930779900000000 0.1354332500000000 0.4521296200000000 0.3551102700000000 0.5547123899999999 0.3442671700000000 0.9341323700000000 0.5372233600000000 0.2406759800000000 0.1844012700000000 0.1329930300000000 0.4631329700000000 0.8069220100000000 0.6354332499999999 0.8634049300000000 0.1192679800000000 0.7627638600000000 0.2406759800000000 0.8155987300000000 0.6329930300000000 0.4521296200000000 0.6448897300000000 0.0547123900000000 0.4801647000000000 0.6918888300000000 0.1792127800000000 0.8634049300000000 0.8807320199999999 0.2627638600000000 0.7593240200000000 0.8155987300000000 0.8670069700000000 0.3642336800000000 0.0033169200000000 0.7597989400000000 0.7797594800000001 0.8319152800000000 0.6277817700000000 0.6357663200000000 0.9966830800000001 0.2402010600000000 0.3642336800000000 0.9966830800000001 0.2597989400000000 0.4801647000000000 0.3081111700000000 0.6792127800000001 0.6557328300000000 0.0658676300000000 0.4627766400000000 0.1365950700000000 0.1192679800000000 0.7372361400000000 0.5478703800000000 0.6448897300000000 0.4452876100000000 0.2202405200000000 0.1680847200000000 0.3722182300000000 0.8442671700000000 0.5658676300000001 0.0372233600000000 0.2797594800000000 0.6680847200000000 0.1277817700000000 0.7202405199999999 0.3319152800000000 0.8722182300000000 0.0478703800000000 0.8551102700000000 0.9452876099999999 0.0198353000000000 0.1918888300000000 0.3207872200000000 0.0198353000000000 0.8081111700000000 0.8207872200000000 0.0368670300000000 0.6930779899999999 0.3645667500000000 0.1357663200000000 0.5033169199999998 0.7402010600000000 0.1557328300000000 0.4341323700000000 0.9627766400000000 0.0368670300000000 0.3069220100000000 0.8645667500000001 0.2593240200000000 0.6844012700000000 0.3670069700000000 0.6365950700000000 0.3807320200000000 0.2372361400000000 0.9631329700000000 0.6930779899999999 0.1354332500000000 0.9521296200000000 0.8551102700000000 0.5547123899999999 0.8442671700000000 0.4341323700000000 0.5372233600000000 0.7406759800000000 0.6844012700000000 0.1329930300000000 0.9631329700000000 0.3069220100000000 0.6354332499999999 0.3634049300000000 0.6192679800000001 0.7627638600000000 0.7406759800000000 0.3155987300000000 0.6329930300000000 0.9521296200000000 0.1448897300000000 0.0547123900000000 0.9801647000000000 0.1918888300000000 0.1792127800000000 0.3634049300000000 0.3807320200000000 0.2627638600000000 0.2593240200000000 0.3155987300000000 0.8670069700000000 0.8642336800000000 0.5033169199999998 0.7597989400000000 0.2797594800000000 0.3319152800000000 0.6277817700000000 0.1357663200000000 0.4966830800000000 0.2402010600000000 0.8642336800000000 0.4966830800000000 0.2597989400000000 0.9801647000000000 0.8081111700000000 0.6792127800000001 0.1557328300000000 0.5658676300000001 0.4627766400000000 0.6365950700000000 0.6192679800000001 0.7372361400000000 0.0478703800000000 0.1448897300000000 0.4452876100000000 0.7202405199999999 0.6680847200000000 0.3722182300000000vasp-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 3 1 0.000 0.000 0.000