# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5230c919-afeb-4911-99ea-43a89de61d3b/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 ThNb4O12 / Immm (71) / materials id 862893](https://mdr.nims.go.jp/datasets/ddf628af-26c2-4482-ab60-786b88f6fc69)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>    <rc><c>  24</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  72</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 Th Nb O   1.0     5.5554349099999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.8967355500000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.7298695399999993 Th Nb O   6  24  72Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.8294691300000000   0.5000000000000000  0.0000000000000000  0.1705308700000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.3294691300000000   0.0000000000000000  0.5000000000000000  0.6705308700000000   0.0000000000000000  0.1337715200000000  0.8262847400000000   0.0000000000000000  0.8662284800000000  0.8262847400000000   0.5000000000000000  0.8765372300000001  0.6578542800000000   0.5000000000000000  0.1234627700000000  0.6578542800000000   0.0000000000000000  0.1198864600000000  0.5000000000000000   0.0000000000000000  0.6363535400000000  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0.8922573900000000  0.9196572500000000   0.0000000000000000  0.7476445300000000  0.8243232700000001   0.0000000000000000  0.2523554700000000  0.8243232700000001   0.0000000000000000  0.5000000000000000  0.8210512300000000   0.7695505499999999  0.3895840500000000  0.7392691000000000   0.7695505499999999  0.6104159499999999  0.7392691000000000   0.2304494500000000  0.6104159499999999  0.7392691000000000   0.2304494500000000  0.3895840500000000  0.7392691000000000   0.5000000000000000  0.5000000000000000  0.6533216300000000vasp-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     1     1 0.000 0.000 0.000