# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/08d4df3d-0d9b-4378-a2f3-3b1acb4f66ef/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 CaTm2O4 / Pnma (62) / materials id 754410](https://mdr.nims.go.jp/datasets/f4121922-5e15-4cb9-b73f-23286748363f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     6     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </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 Ca Tm O   1.0     9.5961085300000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.2953754000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5100018500000001 Ca Tm O   4   8  16Direct   0.2476215000000000  0.7500000000000000  0.6486162400000000   0.2523785000000000  0.2500000000000000  0.1486162400000000   0.7476214999999999  0.7500000000000000  0.8513837600000000   0.7523785000000001  0.2500000000000000  0.3513837600000000   0.0735626900000000  0.7500000000000000  0.3877988800000000   0.0837526700000000  0.7500000000000000  0.8886759300000000   0.4162473300000000  0.2500000000000000  0.3886759300000000   0.4264373100000000  0.2500000000000000  0.8877988800000000   0.5735626899999999  0.7500000000000000  0.1122011200000000   0.5837526700000000  0.7500000000000000  0.6113240700000000   0.9162473300000000  0.2500000000000000  0.1113240700000000   0.9264373100000000  0.2500000000000000  0.6122011199999999   0.0019622500000000  0.2500000000000000  0.2865115500000000   0.0745388300000000  0.7500000000000000  0.0818858100000000   0.1349326000000000  0.2500000000000000  0.5180651300000000   0.2165151500000000  0.2500000000000000  0.8156596700000001   0.2834848500000000  0.7500000000000000  0.3156596700000000   0.3650674000000000  0.7500000000000000  0.0180651300000000   0.4254611700000000  0.2500000000000000  0.5818858099999999   0.4980377500000000  0.7500000000000000  0.7865115499999999   0.5019622500000001  0.2500000000000000  0.2134884500000000   0.5745388300000001  0.7500000000000000  0.4181141900000000   0.6349326000000000  0.2500000000000000  0.9819348700000000   0.7165151500000000  0.2500000000000000  0.6843403299999999   0.7834848500000000  0.7500000000000000  0.1843403300000000   0.8650674000000000  0.7500000000000000  0.4819348700000000   0.9254611699999999  0.2500000000000000  0.9181141900000001   0.9980377499999999  0.7500000000000000  0.7134884500000001vasp-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     6     2 0.000 0.000 0.000