# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4bb1ddc2-b596-4389-a779-cf0f093d66fc/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 Tb3SbO7 / Cmcm (63) / materials id 768766](https://mdr.nims.go.jp/datasets/e1acfcbe-5028-4067-8b2c-d2882898014d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_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 Tb Sb O   1.0    10.4964266300000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3431663699999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4532191799999996 Tb Sb O  12   4  28Direct   0.7716044500000000  0.2861112600000000  0.2500000000000000   0.7716044500000000  0.7138887400000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2283955500000000  0.7138887400000000  0.7500000000000000   0.2283955500000000  0.2861112600000000  0.2500000000000000   0.2716044500000000  0.7861112600000000  0.2500000000000000   0.2716044500000000  0.2138887400000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7283955500000000  0.2138887400000000  0.7500000000000000   0.7283955500000000  0.7861112600000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.6329136399999999  0.4815506700000000  0.7500000000000000   0.6329136399999999  0.5184493299999999  0.2500000000000000   0.8706198800000000  0.3072170900000000  0.5346435000000000   0.8706198800000000  0.6927829100000000  0.0346435000000000   0.8706198800000000  0.6927829100000000  0.4653565000000000   0.8706198800000000  0.3072170900000000  0.9653565000000000   0.0000000000000000  0.5913102200000000  0.7500000000000000   0.0000000000000000  0.4086897800000000  0.2500000000000000   0.1293801200000000  0.6927829100000000  0.0346435000000000   0.1293801200000000  0.3072170900000000  0.5346435000000000   0.1293801200000000  0.6927829100000000  0.4653565000000000   0.1293801200000000  0.3072170900000000  0.9653565000000000   0.3670863600000000  0.4815506700000000  0.7500000000000000   0.3670863600000000  0.5184493299999999  0.2500000000000000   0.1329136400000000  0.9815506700000000  0.7500000000000000   0.1329136400000000  0.0184493300000000  0.2500000000000000   0.3706198800000000  0.8072170900000000  0.5346435000000000   0.3706198800000000  0.1927829100000000  0.0346435000000000   0.3706198800000000  0.1927829100000000  0.4653565000000000   0.3706198800000000  0.8072170900000000  0.9653565000000000   0.5000000000000000  0.0913102200000000  0.7500000000000000   0.5000000000000000  0.9086897800000000  0.2500000000000000   0.6293801200000000  0.1927829100000000  0.0346435000000000   0.6293801200000000  0.8072170900000000  0.5346435000000000   0.6293801200000000  0.1927829100000000  0.4653565000000000   0.6293801200000000  0.8072170900000000  0.9653565000000000   0.8670863600000001  0.9815506700000000  0.7500000000000000   0.8670863600000001  0.0184493300000000  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