# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5b40569d-4a55-4ced-9815-ada492fdc31d/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 CaNb2O4 / Pbcm (57) / materials id 29792](https://mdr.nims.go.jp/datasets/764b3aa4-4a92-422f-92e7-6c7e47e11698)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  64</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 Nb Ca O   1.0     5.0637843199999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.8328442700000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8513840600000000 Nb Ca O   8   4  16Direct   0.3410097400000000  0.2463477100000000  0.2500000000000000   0.3410097400000000  0.2536522900000000  0.7500000000000000   0.6589902599999999  0.7536522900000000  0.7500000000000000   0.6589902599999999  0.7463477100000000  0.2500000000000000   0.8443486600000000  0.2500000000000000  0.0000000000000000   0.1556513400000000  0.7500000000000000  0.5000000000000000   0.1556513400000000  0.7500000000000000  0.0000000000000000   0.8443486600000000  0.2500000000000000  0.5000000000000000   0.3096290100000000  0.9956047600000000  0.7500000000000000   0.3096290100000000  0.5043952400000000  0.2500000000000000   0.6903709900000000  0.0043952400000000  0.2500000000000000   0.6903709900000000  0.4956047600000000  0.7500000000000000   0.5078308899999999  0.1367698900000000  0.9952027300000000   0.5078308899999999  0.3632301100000000  0.0047972700000000   0.4921691100000000  0.8632301099999999  0.4952027300000000   0.4921691100000000  0.6367698900000001  0.5047972700000001   0.4921691100000000  0.8632301099999999  0.0047972700000000   0.4921691100000000  0.6367698900000001  0.9952027300000000   0.5078308899999999  0.1367698900000000  0.5047972700000001   0.5078308899999999  0.3632301100000000  0.4952027300000000   0.0064812200000000  0.1388540800000000  0.2500000000000000   0.0064812200000000  0.3611459200000000  0.7500000000000000   0.9935187800000000  0.8611459200000000  0.7500000000000000   0.9935187800000000  0.6388540800000000  0.2500000000000000   0.0146338900000000  0.3578186600000000  0.2500000000000000   0.0146338900000000  0.1421813400000000  0.7500000000000000   0.9853661100000000  0.6421813400000000  0.7500000000000000   0.9853661100000000  0.8578186600000000  0.2500000000000000vasp-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     4     2     3 0.000 0.000 0.000