# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d8d00bfe-27cd-45f0-beae-08d387de8c59/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 Ba3Na2(CN2)4 / P2_1/c (14) / materials id 571621](https://mdr.nims.go.jp/datasets/a118d138-d80f-4fd5-b663-dd18ba58eda8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  64</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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 Ba Na C N   1.0     6.2808280600000002    0.0000000000000000   -0.0058815400000000     0.0000000000000000    9.9998608600000001    0.0000000000000000    -6.1627872000000004    0.0000000000000000   16.5883256599999989 Ba Na C N  12   8  16  32Direct   0.4150347200000000  0.3194386700000000  0.6541664899999999   0.1056084300000000  0.1276843300000000  0.8563790099999999   0.7680584100000000  0.3108142500000000  0.0067070000000000   0.5849652800000000  0.6805613300000000  0.3458335100000000   0.7680584100000000  0.1891857500000000  0.5067070000000000   0.8943915700000000  0.6276843300000000  0.6436209900000001   0.2319415900000000  0.6891857500000000  0.9932930000000000   0.2319415900000000  0.8108142500000000  0.4932930000000000   0.8943915700000000  0.8723156700000000  0.1436209900000000   0.5849652800000000  0.8194386700000000  0.8458335100000001   0.4150347200000000  0.1805613300000000  0.1541664900000000   0.1056084300000000  0.3723156700000000  0.3563790100000000   0.3930124100000000  0.4786292300000000  0.8310374400000000   0.6069875900000000  0.9786292300000000  0.6689625600000000   0.1052816300000000  0.5231670700000000  0.1701121000000000   0.1052816300000000  0.9768329300000000  0.6701121000000000   0.3930124100000000  0.0213707700000000  0.3310374400000000   0.8947183700000000  0.4768329300000000  0.8298879000000000   0.8947183700000000  0.0231670700000000  0.3298879000000000   0.6069875900000000  0.5213707700000000  0.1689625600000000   0.5603786500000000  0.3259995200000000  0.3090857300000000   0.4396213500000000  0.8259995200000000  0.1909142700000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.4396213500000000  0.6740004800000000  0.6909142699999999   0.7430557400000000  0.8953179800000000  0.4976256400000000   0.9557691300000000  0.2220989200000000  0.2000552600000000   0.9557691300000000  0.2779010800000000  0.7000552600000001   0.2569442600000000  0.1046820200000000  0.5023743600000000   0.7430557400000000  0.6046820200000000  0.9976256400000000   0.2569442600000000  0.3953179800000000  0.0023743600000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0442308700000000  0.7220989200000000  0.2999447400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0442308700000000  0.7779010800000000  0.7999447399999999   0.5603786500000000  0.1740004800000000  0.8090857300000001   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2738935200000000  0.3785639600000000  0.9354048800000000   0.8455598000000000  0.1737536900000000  0.6757329900000000   0.0670544400000000  0.3828722800000000  0.5108923100000000   0.6096485500000000  0.0778122100000000  0.0538601900000000   0.9329455600000000  0.6171277200000000  0.4891076900000000   0.9308935500000000  0.6204403500000000  0.2725559600000000   0.0670544400000000  0.1171277200000000  0.0108923100000000   0.5569602800000000  0.9239200800000000  0.2235527900000000   0.3259187400000000  0.7752810600000000  0.6621031200000000   0.4430397200000000  0.0760799200000000  0.7764472099999999   0.2393278600000000  0.4190810200000000  0.0688603800000000   0.0691064500000000  0.1204403500000000  0.2274440400000000   0.4430397200000000  0.4239200800000000  0.2764472100000000   0.6096485500000000  0.4221877900000000  0.5538601900000000   0.9308935500000000  0.8795596500000000  0.7725559600000000   0.9329455600000000  0.8828722800000000  0.9891076900000000   0.1544402000000000  0.8262463100000000  0.3242670100000000   0.7261064800000000  0.6214360400000001  0.0645951200000000   0.5569602800000000  0.5760799200000000  0.7235527900000001   0.6740812600000000  0.2247189400000000  0.3378968800000000   0.0691064500000000  0.3795596500000000  0.7274440400000000   0.3903514500000000  0.9221877900000000  0.9461398100000000   0.3259187400000000  0.7247189400000000  0.1621031200000000   0.6740812600000000  0.2752810600000000  0.8378968800000000   0.2393278600000000  0.0809189800000000  0.5688603800000001   0.7606721400000001  0.5809189800000000  0.9311396199999999   0.3903514500000000  0.5778122100000000  0.4461398100000000   0.8455598000000000  0.3262463100000000  0.1757329900000000   0.7261064800000000  0.8785639600000000  0.5645951200000000   0.2738935200000000  0.1214360400000000  0.4354048800000000   0.7606721400000001  0.9190810200000000  0.4311396200000000   0.1544402000000000  0.6737536900000001  0.8242670100000000vasp-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     2     1 0.000 0.000 0.000