# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b6c8e6e8-1ceb-42cc-96b9-440a92adf137/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 CsNdNb2O7 / Pmc2_1 (26) / materials id 554929](https://mdr.nims.go.jp/datasets/687bd6d1-8fbb-4a03-b0b1-7cb755551fb3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  12</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  84</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cs Nd Nb O   1.0    11.2675367299999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4340169899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4883151999999997 Cs Nd Nb O   2   2   4  14Direct   0.5000000000000000  0.7381909400000000  0.7570731800000000   0.5000000000000000  0.2618090600000000  0.2570731800000000   0.0000000000000000  0.2482719400000000  0.2802498100000000   0.0000000000000000  0.7517280600000000  0.7802498099999999   0.2014947500000000  0.7484747500000000  0.2395040300000000   0.7985052500000001  0.7484747500000000  0.2395040300000000   0.7985052500000001  0.2515252500000000  0.7395040300000000   0.2014947500000000  0.2515252500000000  0.7395040300000000   0.8577555500000000  0.0354984400000000  0.0119291800000000   0.0000000000000000  0.6723826500000001  0.2096091500000000   0.0000000000000000  0.3276173500000000  0.7096091500000000   0.6416725500000000  0.8018586400000001  0.2504419600000000   0.8083497400000000  0.5607379500000000  0.9193087600000001   0.6416725500000000  0.1981413600000000  0.7504419600000000   0.8577555500000000  0.9645015600000000  0.5119291800000000   0.8083497400000000  0.4392620500000000  0.4193087600000000   0.1422444500000000  0.0354984400000000  0.0119291800000000   0.1916502600000000  0.4392620500000000  0.4193087600000000   0.3583274500000000  0.8018586400000001  0.2504419600000000   0.1422444500000000  0.9645015600000000  0.5119291800000000   0.1916502600000000  0.5607379500000000  0.9193087600000001   0.3583274500000000  0.1981413600000000  0.7504419600000000vasp-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     4 0.000 0.000 0.000