# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2eccafa1-1431-4f9d-8e18-5c1ecb8fc77f/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 TmSb(PbO3)2 / C2/c (15) / materials id 865526](https://mdr.nims.go.jp/datasets/3e228673-1124-49c6-be26-40149d8727fb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </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>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </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/POSCAR-unitcell Tm Sb Pb O   1.0    10.1018248100000001    0.0000000000000000   -0.0124281400000000     0.0000000000000000    5.8035040400000000    0.0000000000000000    -3.2206426399999999    0.0000000000000000    9.5738542800000008 Tm Sb Pb O   4   4   8  24Direct   0.5000000000000000  0.7495901800000000  0.2500000000000000   0.5000000000000000  0.2504098200000000  0.7500000000000000   0.0000000000000000  0.2495901800000000  0.2500000000000000   0.0000000000000000  0.7504098200000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.8685460200000000  0.7776452700000001  0.3735399800000000   0.6314539800000001  0.2776452700000000  0.1264600200000000   0.6314539800000001  0.7223547299999999  0.6264600200000000   0.8685460200000000  0.2223547300000000  0.8735399800000000   0.3685460200000000  0.2776452700000000  0.3735399800000000   0.1314539800000000  0.7776452700000001  0.1264600200000000   0.1314539800000000  0.2223547300000000  0.6264600200000000   0.3685460200000000  0.7223547299999999  0.8735399800000000   0.6535856500000000  0.0151439400000000  0.8808601400000000   0.8464143500000000  0.5151439400000000  0.6191398600000000   0.8464143500000000  0.4848560600000000  0.1191398600000000   0.6535856500000000  0.9848560600000000  0.3808601400000000   0.8518736700000000  0.0305792800000000  0.6500076600000000   0.6481263300000000  0.5305792800000000  0.8499923400000000   0.6481263300000000  0.4694207200000000  0.3499923400000000   0.8518736700000000  0.9694207200000000  0.1500076600000000   0.9015653299999999  0.2084487700000000  0.4137747500000000   0.5984346700000001  0.7084487699999999  0.0862252500000000   0.5984346700000001  0.2915512300000000  0.5862252500000000   0.9015653299999999  0.7915512300000001  0.9137747500000000   0.1535856500000000  0.5151439400000000  0.8808601400000000   0.3464143500000000  0.0151439400000000  0.6191398600000000   0.3464143500000000  0.9848560600000000  0.1191398600000000   0.1535856500000000  0.4848560600000000  0.3808601400000000   0.3518736700000000  0.5305792800000000  0.6500076600000000   0.1481263300000000  0.0305792800000000  0.8499923400000000   0.1481263300000000  0.9694207200000000  0.3499923400000000   0.3518736700000000  0.4694207200000000  0.1500076600000000   0.4015653300000000  0.7084487699999999  0.4137747500000000   0.0984346700000000  0.2084487700000000  0.0862252500000000   0.0984346700000000  0.7915512300000001  0.5862252500000000   0.4015653300000000  0.2915512300000000  0.9137747500000000vasp-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     2 0.000 0.000 0.000