# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8b40397a-bd35-4ef1-a8dc-9681a11a464c/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 31016](https://mdr.nims.go.jp/datasets/f7f8fcbb-105d-4a41-b796-b470c8f66cbf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>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 O Ca Nb   1.0     9.8132098899999995    0.0000000000000000    0.0052190900000000     0.0000000000000000    5.5084536300000000    0.0000000000000000    -9.5268931800000001    0.0000000000000000   14.1241566899999995 O Ca Nb  36  16   8Direct   0.5546511900000000  0.3781068500000000  0.8934966100000000   0.4453488100000000  0.6218931500000000  0.1065033900000000   0.5546511900000000  0.1218931500000000  0.3934966100000000   0.4453488100000000  0.8781068500000000  0.6065033900000000   0.8739297400000000  0.1203708200000000  0.0735948000000000   0.1260702600000000  0.6203708200000000  0.4264052000000000   0.1260702600000000  0.8796291800000000  0.9264052000000000   0.8739297400000000  0.3796291800000000  0.5735948000000000   0.7785961600000000  0.9049986500000000  0.2667699700000000   0.2214038400000000  0.4049986500000000  0.2332300300000000   0.2214038400000000  0.0950013500000000  0.7332300300000000   0.7785961600000000  0.5950013500000000  0.7667699700000000   0.7362661699999999  0.7937764700000001  0.5970095799999999   0.2637338300000000  0.2937764700000000  0.9029904200000000   0.2637338300000000  0.2062235300000000  0.4029904200000000   0.1703330400000000  0.3287468900000000  0.0489889700000000   0.4786557800000000  0.2892496300000000  0.7171792299999999   0.5213442200000000  0.7892496300000000  0.7828207700000001   0.5213442200000000  0.7107503700000000  0.2828207700000000   0.4786557800000000  0.2107503700000000  0.2171792300000000   0.9519471200000000  0.1968039700000000  0.7500105000000000   0.0480528800000000  0.6968039699999999  0.7499895000000000   0.0480528800000000  0.8031960300000001  0.2499895000000000   0.9519471200000000  0.3031960300000000  0.2500105000000000   0.1985837200000000  0.6976267500000000  0.6295097000000001   0.8014162800000000  0.1976267500000000  0.8704902999999999   0.8014162800000000  0.3023732500000000  0.3704903000000000   0.1985837200000000  0.8023732500000000  0.1295097000000000   0.6169688400000000  0.3205784400000000  0.6013624200000001   0.3830311600000000  0.8205784400000000  0.8986375800000000   0.3830311600000000  0.6794215600000000  0.3986375800000000   0.6169688400000000  0.1794215600000000  0.1013624200000000   0.1703330400000000  0.1712531100000000  0.5489889700000000   0.8296669600000000  0.6712531100000000  0.9510110300000000   0.8296669600000000  0.8287468900000000  0.4510110300000000   0.7362661699999999  0.7062235299999999  0.0970095800000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.9548450800000000  0.5212349400000000  0.1089562400000000   0.0451549200000000  0.0212349400000000  0.3910437600000000   0.0451549200000000  0.4787650600000000  0.8910437600000000   0.9548450800000000  0.9787650600000000  0.6089562399999999   0.2878571200000000  0.9982106300000000  0.2709676900000000   0.7121428800000000  0.4982106300000000  0.2290323100000000   0.7121428800000000  0.0017893700000000  0.7290323100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2878571200000000  0.5017893700000000  0.7709676900000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.3767091700000000  0.4835132800000000  0.5739565799999999   0.6232908300000000  0.9835132800000000  0.9260434200000001   0.6232908300000000  0.5164867200000001  0.4260434200000000   0.3767091700000000  0.0164867200000000  0.0739565800000000   0.3292837200000000  0.5077222200000000  0.1616010900000000   0.1771255100000000  0.9885553600000000  0.8373709000000000   0.8228744900000000  0.4885553600000000  0.6626291000000000   0.8228744900000000  0.0114446400000000  0.1626291000000000   0.1771255100000000  0.5114446400000000  0.3373709000000000   0.3292837200000000  0.9922777800000000  0.6616010900000000   0.6707162799999999  0.4922777800000000  0.8383989100000000   0.6707162799999999  0.0077222200000000  0.3383989100000000vasp-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     4     1 0.000 0.000 0.000