# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d5e4fa84-3961-4b64-95b1-7c5561c9dfc4/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 Ca4Nb2O9 / P2_1/c (14) / materials id 760244](https://mdr.nims.go.jp/datasets/df9d75d0-54ba-4fd9-8374-59cb25852977)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  72</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 Ca Nb O   1.0     7.9176344500000004    0.0000000000000000    0.0074432300000000     0.0000000000000000    5.7926818100000004    0.0000000000000000    -7.7739659699999999    0.0000000000000000   16.6079975600000012 Ca Nb O  16   8  36Direct   0.1595954500000000  0.5047016900000000  0.6656890700000000   0.4093960000000000  0.9463053299999999  0.6634227100000001   0.2580800900000000  0.4443357800000000  0.5106164900000000   0.7419199100000000  0.5556642199999999  0.4893835100000000   0.5906040000000000  0.0536946700000000  0.3365772900000000   0.8404045500000000  0.4952983100000000  0.3343109300000000   0.0765385000000000  0.9297605500000000  0.3332293600000000   0.9234615000000000  0.4297605500000000  0.1667706400000000   0.1595954500000000  0.9952983100000000  0.1656890700000000   0.4093960000000000  0.5536946700000001  0.1634227100000000   0.2580800900000000  0.0556642200000000  0.0106164900000000   0.7419199100000000  0.9443357800000000  0.9893835100000000   0.5906040000000000  0.4463053300000000  0.8365772900000000   0.8404045500000000  0.0047016900000000  0.8343109300000000   0.0765385000000000  0.5702394500000000  0.8332293600000000   0.9234615000000000  0.0702394500000000  0.6667706400000000   0.6799051000000000  0.5165524100000001  0.6694107300000001   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3200949000000000  0.4834475900000000  0.3305892700000000   0.6799051000000000  0.9834475900000000  0.1694107300000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.3200949000000000  0.0165524100000000  0.8305892699999999   0.8474370900000000  0.4488151300000000  0.6186495800000000   0.5386582300000000  0.1970173100000000  0.5962751399999999   0.1494306300000000  0.1686404400000000  0.6009241900000000   0.5070862900000002  0.7146069300000000  0.5636461600000000   0.1108067600000000  0.7102659700000000  0.5556010800000000   0.7793125200000000  0.9599083000000000  0.5331470400000000   0.2206874800000000  0.0400917000000000  0.4668529600000000   0.8891932400000000  0.2897340300000000  0.4443989200000000   0.4929137100000000  0.2853930700000000  0.4363538400000000   0.8505693700000000  0.8313595600000000  0.3990758100000000   0.4613417700000000  0.8029826900000000  0.4037248600000000   0.1525629100000000  0.5511848699999999  0.3813504200000000   0.5324742700000000  0.4531279400000000  0.3013951000000000   0.2036320000000000  0.2034706100000000  0.2789069700000000   0.8193158000000000  0.1756000800000000  0.2596491000000000   0.1806842000000000  0.6756000799999999  0.2403509000000000   0.7963680000000000  0.7034706100000000  0.2210930300000000   0.4675257300000000  0.9531279400000000  0.1986049000000000   0.8474370900000000  0.0511848700000000  0.1186495800000000   0.5386582300000000  0.3029826900000000  0.0962751400000000   0.1494306300000000  0.3313595600000000  0.1009241900000000   0.5070862900000002  0.7853930700000000  0.0636461600000000   0.1108067600000000  0.7897340300000000  0.0556010800000000   0.7793125200000000  0.5400917000000001  0.0331470400000000   0.2206874800000000  0.4599083000000000  0.9668529600000000   0.8891932400000000  0.2102659700000000  0.9443989200000000   0.4929137100000000  0.2146069300000000  0.9363538400000000   0.8505693700000000  0.6686404400000000  0.8990758100000000   0.4613417700000000  0.6970173100000000  0.9037248600000000   0.1525629100000000  0.9488151300000000  0.8813504200000000   0.5324742700000000  0.0468720600000000  0.8013951000000000   0.2036320000000000  0.2965293900000000  0.7789069700000000   0.8193158000000000  0.3243999200000000  0.7596491000000000   0.1806842000000000  0.8243999200000001  0.7403508999999999   0.7963680000000000  0.7965293900000000  0.7210930300000000   0.4675257300000000  0.5468720600000000  0.6986049000000000vasp-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     3     1 0.000 0.000 0.000