# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f2cfd222-caf9-4bb9-9358-af9a1b5edbdc/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 Nd3SbO7 / Cmcm (63) / materials id 769366](https://mdr.nims.go.jp/datasets/b0a79db3-58c5-4909-9254-218a37e8d047)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>   8</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  56</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 Nd Sb O   1.0     7.6176098200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8279133999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6843133600000000 Nd Sb O  12   4  28Direct   0.2337815200000000  0.7669728700000000  0.2500000000000000   0.7662184800000000  0.7669728700000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2337815200000000  0.2330271300000000  0.7500000000000000   0.7662184800000000  0.2330271300000000  0.7500000000000000   0.7337815200000000  0.2669728700000000  0.2500000000000000   0.2662184800000000  0.2669728700000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7337815200000000  0.7330271300000000  0.7500000000000000   0.2662184800000000  0.7330271300000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5639093200000000  0.7500000000000000   0.8072774800000000  0.8775029900000000  0.9718000700000000   0.1927225200000000  0.8775029900000000  0.5281999300000000   0.8072774800000000  0.8775029900000000  0.5281999300000000   0.1927225200000000  0.8775029900000000  0.9718000700000000   0.5000000000000000  0.8659470200000000  0.7500000000000000   0.5000000000000000  0.8704386700000000  0.2500000000000000   0.5000000000000000  0.1295613300000000  0.7500000000000000   0.5000000000000000  0.1340529800000000  0.2500000000000000   0.1927225200000000  0.1224970100000000  0.0281999300000000   0.8072774800000000  0.1224970100000000  0.4718000700000000   0.8072774800000000  0.1224970100000000  0.0281999300000000   0.1927225200000000  0.1224970100000000  0.4718000700000000   0.5000000000000000  0.4360906800000000  0.2500000000000000   0.0000000000000000  0.0639093200000000  0.7500000000000000   0.3072774800000000  0.3775029900000000  0.9718000700000000   0.6927225200000000  0.3775029900000000  0.5281999300000000   0.3072774800000000  0.3775029900000000  0.5281999300000000   0.6927225200000000  0.3775029900000000  0.9718000700000000   0.0000000000000000  0.3659470200000000  0.7500000000000000   0.0000000000000000  0.3704386700000000  0.2500000000000000   0.0000000000000000  0.6295613300000000  0.7500000000000000   0.0000000000000000  0.6340529800000000  0.2500000000000000   0.6927225200000000  0.6224970100000000  0.0281999300000000   0.3072774800000000  0.6224970100000000  0.4718000700000000   0.3072774800000000  0.6224970100000000  0.0281999300000000   0.6927225200000000  0.6224970100000000  0.4718000700000000   0.0000000000000000  0.9360906800000000  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     3     2     3 0.000 0.000 0.000