# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e3e33cd-983f-46df-a62b-b4f31566d390/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 Ca2NbInO6 / P2_1/c (14) / materials id 560645](https://mdr.nims.go.jp/datasets/74d611a0-5b00-4451-9fbe-d95d590e18fe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>   8</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  48</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 Ca Nb In O   1.0     5.5012261499999999    0.0000000000000000   -0.0064684100000000     0.0000000000000000    5.7319148599999998    0.0000000000000000    -5.5259362999999997    0.0000000000000000    7.9219532900000003 Ca Nb In O   4   2   2  12Direct   0.2380508500000000  0.5572473300000000  0.2535586900000000   0.7619491500000000  0.4427526700000000  0.7464413100000000   0.2380508500000000  0.9427526700000000  0.7535586900000000   0.7619491500000000  0.0572473300000000  0.2464413100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.6490104000000000  0.0441187600000000  0.7600437000000000   0.1214432700000000  0.7102484900000000  0.9369200500000000   0.7578571600000000  0.6887691600000000  0.5533144800000001   0.1214432700000000  0.7897515100000000  0.4369200500000000   0.3509896000000000  0.9558812400000000  0.2399563000000000   0.6490104000000000  0.4558812400000000  0.2600437000000000   0.7578571600000000  0.8112308400000000  0.0533144800000000   0.2421428400000000  0.1887691600000000  0.9466855199999999   0.8785567300000000  0.2102484900000000  0.5630799500000000   0.8785567300000000  0.2897515100000000  0.0630799500000000   0.2421428400000000  0.3112308400000000  0.4466855200000000   0.3509896000000000  0.5441187599999999  0.7399563000000000vasp-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     3     2 0.000 0.000 0.000