# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/40b2dfb5-de62-4e52-8d73-8d3038908f7b/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 CaTaNO2 / Pmc2_1 (26) / materials id 556340](https://mdr.nims.go.jp/datasets/589cc4d7-adb3-4511-8f56-3158d1dc46ce)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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/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 Ta N O   1.0     7.7651671200000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.5329834299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6490797800000001 Ca Ta N O   4   4   4   8Direct   0.0000000000000000  0.2404712300000000  0.4497505700000000   0.0000000000000000  0.7595287700000000  0.9497505700000000   0.5000000000000000  0.7344325800000000  0.0378866300000000   0.5000000000000000  0.2655674200000000  0.5378866300000000   0.7542489500000000  0.7638906599999999  0.4899755000000000   0.7542489500000000  0.2361093400000000  0.9899755000000000   0.2457510500000000  0.2361093400000000  0.9899755000000000   0.2457510500000000  0.7638906599999999  0.4899755000000000   0.2023547900000000  0.9635052500000000  0.2150968200000000   0.7976452100000000  0.0364947500000000  0.7150968200000001   0.7976452100000000  0.9635052500000000  0.2150968200000000   0.2023547900000000  0.0364947500000000  0.7150968200000001   0.5000000000000000  0.8329687299999999  0.4813219900000000   0.7005119600000000  0.5395124499999999  0.7952284700000000   0.0000000000000000  0.3510430300000000  0.0306392100000000   0.5000000000000000  0.1670312700000000  0.9813219900000000   0.0000000000000000  0.6489569700000000  0.5306392099999999   0.2994880400000000  0.5395124499999999  0.7952284700000000   0.7005119600000000  0.4604875500000000  0.2952284700000000   0.2994880400000000  0.4604875500000000  0.2952284700000000vasp-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     3     4     3 0.000 0.000 0.000