# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6d293240-7644-4972-8832-5aa6cee9e10c/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 LaTa2NO5 / Pc (7) / materials id 777773](https://mdr.nims.go.jp/datasets/e21d2e14-e340-41ab-b36c-ed7a5e77e5ea)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  32</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>  80</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 La Ta N O   1.0     7.6484154000000002    0.0000000000000000   -0.0027648300000000     0.0000000000000000    5.4648389300000000    0.0000000000000000     0.0062219100000000    0.0000000000000000   11.1629652299999993 La Ta N O   4   8   4  20Direct   0.2558959800000000  0.2956219000000000  0.9656213100000000   0.7436379900000001  0.7926080600000001  0.5425915100000001   0.2558959800000000  0.7043781000000000  0.4656213100000000   0.7436379900000001  0.2073919400000000  0.0425915100000000   0.9972951600000000  0.7910225900000000  0.8576174400000001   0.5069078600000000  0.7897160300000000  0.8504002900000001   0.9961530900000000  0.2819639400000000  0.6437576199999999   0.5005173500000000  0.2930159700000000  0.6455012800000000   0.9972951600000000  0.2089774100000000  0.3576174400000000   0.5069078600000000  0.2102839700000000  0.3504002900000000   0.5005173500000000  0.7069840300000000  0.1455012800000000   0.9961530900000000  0.7180360600000000  0.1437576200000000   0.5526716600000000  0.6258147400000000  0.7059401100000000   0.7516348800000000  0.1992806500000000  0.6459269400000001   0.5526716600000000  0.3741852600000000  0.2059401100000000   0.7516348800000000  0.8007193500000001  0.1459269400000000   0.9646695900000000  0.5250954000000000  0.9752235600000000   0.5351233399999999  0.5260401699999999  0.9720615900000000   0.7528148600000000  0.9034970300000000  0.8772259700000000   0.2475789700000000  0.7056388900000000  0.8567673200000000   0.4378896900000000  0.1233666500000000  0.7923656900000000   0.0610093200000000  0.1195846200000000  0.7918354300000000   0.9481755400000000  0.6215423400000000  0.7114860000000001   0.2479439600000000  0.3987613600000000  0.6185721700000000   0.4623653600000000  0.0176025700000000  0.5237398099999999   0.0377164000000000  0.0177707700000000  0.5233649300000001   0.9646695900000000  0.4749046000000000  0.4752235600000000   0.5351233399999999  0.4739598300000000  0.4720615900000000   0.7528148600000000  0.0965029700000000  0.3772259700000000   0.2475789700000000  0.2943611100000000  0.3567673200000000   0.4378896900000000  0.8766333500000000  0.2923656900000000   0.0610093200000000  0.8804153800000000  0.2918354300000000   0.9481755400000000  0.3784576600000000  0.2114860000000000   0.2479439600000000  0.6012386400000000  0.1185721700000000   0.4623653600000000  0.9823974300000000  0.0237398100000000   0.0377164000000000  0.9822292300000000  0.0233649300000000vasp-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     2 0.000 0.000 0.000