# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1ab1b9dd-d930-46a9-8c54-e944317efe03/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 TbNbO4 / P2_1/c (14) / materials id 756852](https://mdr.nims.go.jp/datasets/47451358-9576-4021-b70b-eb38b0d41d4a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </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 Tb Nb O   1.0     7.4393608100000002    0.0000000000000000    0.0643420800000000     0.0000000000000000    5.2844978200000003    0.0000000000000000    -1.0352645599999999    0.0000000000000000    7.5566968399999999 Tb Nb O   4   4  16Direct   0.6419604800000001  0.7252140300000001  0.3900131800000000   0.6419604800000001  0.7747859699999999  0.8900131800000000   0.3580395200000000  0.2252140300000000  0.1099868200000000   0.3580395200000000  0.2747859700000000  0.6099868200000000   0.8375332900000000  0.2227498200000000  0.1734857400000000   0.8375332900000000  0.2772501800000000  0.6734857400000001   0.1624667100000000  0.7227498200000000  0.3265142600000000   0.1624667100000000  0.7772501800000000  0.8265142599999999   0.9292862400000000  0.9028544100000000  0.3153243600000000   0.9292862400000000  0.5971455900000000  0.8153243600000000   0.8345666300000000  0.3794959200000000  0.4316614800000000   0.8345666300000000  0.1205040800000000  0.9316614800000000   0.6660149000000000  0.4916585300000000  0.1199669400000000   0.6095896900000000  0.9994772300000000  0.1641202100000000   0.6660149000000000  0.0083414700000000  0.6199669400000001   0.6095896900000000  0.5005227700000000  0.6641202100000000   0.3904103100000000  0.4994772300000000  0.3358797900000000   0.3339851000000000  0.9916585300000000  0.3800330600000000   0.3904103100000000  0.0005227700000000  0.8358797900000000   0.3339851000000000  0.5083414700000000  0.8800330600000000   0.1654333700000000  0.8794959200000000  0.0683385200000000   0.1654333700000000  0.6205040800000000  0.5683385200000000   0.0707137600000000  0.4028544100000000  0.1846756400000000   0.0707137600000000  0.0971455900000000  0.6846756400000000vasp-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     4     3 0.000 0.000 0.000