# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/85fe4422-e325-45cd-913b-e5ba8337e15c/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 SrTaNO2 / C2/m (12) / materials id 754625](https://mdr.nims.go.jp/datasets/a5dc8e13-cdfb-4a02-bcec-e42d9be9333a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  16</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  32</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 Sr Ta N O   1.0    11.4011516600000000    0.0000000000000000   -0.0126922400000000     0.0000000000000000    8.0094037900000004    0.0000000000000000    -0.0109840400000000    0.0000000000000000    5.7405448000000003 Sr Ta N O   8   8   8  16Direct   0.5000000000000000  0.7569041300000000  0.0000000000000000   0.5000000000000000  0.2430958700000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.2569041300000000  0.0000000000000000   0.0000000000000000  0.7430958700000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.2471877600000000  0.0000000000000000  0.0213335600000000   0.7528122400000000  0.0000000000000000  0.9786664400000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7471877600000000  0.5000000000000000  0.0213335600000000   0.2528122400000000  0.5000000000000000  0.9786664400000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.3722700900000000  0.0000000000000000  0.2513666900000000   0.1117177800000000  0.0000000000000000  0.2228190700000000   0.8882822200000000  0.0000000000000000  0.7771809300000000   0.6277299100000000  0.0000000000000000  0.7486333100000000   0.8722700900000000  0.5000000000000000  0.2513666900000000   0.6117177800000000  0.5000000000000000  0.2228190700000000   0.3882822200000000  0.5000000000000000  0.7771809300000000   0.1277299100000000  0.5000000000000000  0.7486333100000000   0.8613046300000000  0.0000000000000000  0.2853431800000000   0.6222431399999999  0.0000000000000000  0.2517743000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.3777568600000000  0.0000000000000000  0.7482257000000000   0.1386953700000000  0.0000000000000000  0.7146568200000001   0.5000000000000000  0.2503112900000000  0.5000000000000000   0.5000000000000000  0.7496887100000000  0.5000000000000000   0.3613046300000000  0.5000000000000000  0.2853431800000000   0.1222431400000000  0.5000000000000000  0.2517743000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.8777568600000000  0.5000000000000000  0.7482257000000000   0.6386953700000000  0.5000000000000000  0.7146568200000001   0.0000000000000000  0.7503112900000000  0.5000000000000000   0.0000000000000000  0.2496887100000000  0.5000000000000000vasp-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     2     3 0.000 0.000 0.000