# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5e00ea8b-0646-43dd-8a81-a1bbc3fcd2cd/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 TbCO3 / P2_1/m (11) / materials id 755605](https://mdr.nims.go.jp/datasets/f3196602-c765-4c74-be3e-600baa0d9b7f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     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>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </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 Tb C O   1.0     5.2458391500000001    0.0000000000000000    0.0024204500000000     0.0000000000000000    4.8379464499999996    0.0000000000000000     0.0210069300000000    0.0000000000000000    7.9545641399999996 Tb C O   4   4  12Direct   0.7572295600000000  0.2500000000000000  0.1002203500000000   0.7497685300000000  0.7500000000000000  0.5675424400000000   0.2502314700000000  0.2500000000000000  0.4324575600000000   0.2427704400000000  0.7500000000000000  0.8997796500000000   0.8071045900000000  0.2500000000000000  0.7473422700000000   0.4932550500000000  0.7500000000000000  0.2444656700000000   0.5067449500000001  0.2500000000000000  0.7555343300000000   0.1928954100000000  0.7500000000000000  0.2526577300000000   0.8888789000000000  0.4881006300000000  0.8257572500000000   0.8888789000000000  0.0118993700000000  0.8257572500000000   0.8737210300000000  0.2500000000000000  0.5757430900000000   0.5799001500000001  0.7500000000000000  0.0812039400000000   0.5836083000000001  0.5148783699999999  0.3282228000000000   0.5836083000000001  0.9851216300000000  0.3282228000000000   0.4163917000000000  0.0148783700000000  0.6717772000000000   0.4163917000000000  0.4851216300000000  0.6717772000000000   0.4200998500000000  0.2500000000000000  0.9187960600000000   0.1262789700000000  0.7500000000000000  0.4242569100000000   0.1111211000000000  0.9881006300000000  0.1742427500000000   0.1111211000000000  0.5118993700000001  0.1742427500000000vasp-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     4     2 0.000 0.000 0.000