# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6ea1f9b4-7196-4e0d-986d-22ca3f012cb5/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 754269](https://mdr.nims.go.jp/datasets/84d13dd6-4c5d-47a1-b28b-41c774f2581a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     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    10.8717099899999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.5032215600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.6388181099999999 Nd Sb O  12   4  28Direct   0.7734112700000000  0.2932855800000000  0.2500000000000000   0.7734112700000000  0.7067144200000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2265887300000000  0.2932855800000000  0.2500000000000000   0.2265887300000000  0.7067144200000000  0.7500000000000000   0.2734112700000000  0.7932855800000000  0.2500000000000000   0.2734112700000000  0.2067144200000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7265887300000000  0.7932855800000000  0.2500000000000000   0.7265887300000000  0.2067144200000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.6314655100000000  0.4791656000000000  0.7500000000000000   0.6314655100000000  0.5208344000000000  0.2500000000000000   0.8732257100000000  0.3119810800000000  0.5349385099999999   0.8732257100000000  0.6880189200000000  0.0349385100000000   0.8732257100000000  0.6880189200000000  0.4650614900000000   0.8732257100000000  0.3119810800000000  0.9650614900000000   0.0000000000000000  0.5841121000000000  0.7500000000000000   0.0000000000000000  0.4158879000000000  0.2500000000000000   0.1267742900000000  0.3119810800000000  0.9650614900000000   0.1267742900000000  0.6880189200000000  0.0349385100000000   0.1267742900000000  0.3119810800000000  0.5349385099999999   0.1267742900000000  0.6880189200000000  0.4650614900000000   0.3685344900000000  0.4791656000000000  0.7500000000000000   0.3685344900000000  0.5208344000000000  0.2500000000000000   0.1314655100000000  0.9791656000000000  0.7500000000000000   0.1314655100000000  0.0208344000000000  0.2500000000000000   0.3732257100000000  0.8119810800000000  0.5349385099999999   0.3732257100000000  0.1880189200000000  0.0349385100000000   0.3732257100000000  0.1880189200000000  0.4650614900000000   0.3732257100000000  0.8119810800000000  0.9650614900000000   0.5000000000000000  0.0841121000000000  0.7500000000000000   0.5000000000000000  0.9158879000000000  0.2500000000000000   0.6267742900000000  0.8119810800000000  0.9650614900000000   0.6267742900000000  0.1880189200000000  0.0349385100000000   0.6267742900000000  0.8119810800000000  0.5349385099999999   0.6267742900000000  0.1880189200000000  0.4650614900000000   0.8685344900000000  0.9791656000000000  0.7500000000000000   0.8685344900000000  0.0208344000000000  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     2     3     3 0.000 0.000 0.000