# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8fb841f0-2050-467a-89b0-9a54834ed7cf/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 Sr2TaN3 / C2/c (15) / materials id 17518](https://mdr.nims.go.jp/datasets/a4334f76-31e0-4e51-9360-45612c633c5e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  32</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>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 N Sr Ta   1.0     5.9835494999999996    0.0000000000000000   -0.0179486100000000     0.0000000000000000   11.1996784999999992    0.0000000000000000    -0.4960592000000000    0.0000000000000000   12.5026179899999992 N Sr Ta  24  16   8Direct   0.5000000000000000  0.0024509200000000  0.2500000000000000   0.0000000000000000  0.4975490800000000  0.7500000000000000   0.5000000000000000  0.4126640900000000  0.2500000000000000   0.0000000000000000  0.0873359100000000  0.7500000000000000   0.8348266400000000  0.1631540800000000  0.1242536200000000   0.1651733600000000  0.1631540800000000  0.3757463800000000   0.6651733600000000  0.3368459200000000  0.8757463800000000   0.3348266400000000  0.3368459200000000  0.6242536200000000   0.7918444300000000  0.4064635500000000  0.4597236800000000   0.2918444300000000  0.0935364500000000  0.9597236800000000   0.7081555700000000  0.0935364500000000  0.5402763200000000   0.2081555700000000  0.4064635500000000  0.0402763200000000   0.0000000000000000  0.5024509200000000  0.2500000000000000   0.5000000000000000  0.9975490800000000  0.7500000000000000   0.0000000000000000  0.9126640900000000  0.2500000000000000   0.5000000000000000  0.5873359100000000  0.7500000000000000   0.3348266400000000  0.6631540800000000  0.1242536200000000   0.6651733600000000  0.6631540800000000  0.3757463800000000   0.1651733600000000  0.8368459200000000  0.8757463800000000   0.8348266400000000  0.8368459200000000  0.6242536200000000   0.2918444300000000  0.9064635500000000  0.4597236800000000   0.7918444300000000  0.5935364500000000  0.9597236800000000   0.2081555700000000  0.5935364500000000  0.5402763200000000   0.7081555700000000  0.9064635500000000  0.0402763200000000   0.7575361500000000  0.2980969100000000  0.6407784400000001   0.7292200700000000  0.1157020100000000  0.9232452799999999   0.2292200700000000  0.3842979900000000  0.4232452800000000   0.7707799300000000  0.3842979900000000  0.0767547200000000   0.7424638500000000  0.2019030900000000  0.3592215600000000   0.2575361500000000  0.2019030900000000  0.1407784400000000   0.2424638500000000  0.2980969100000000  0.8592215599999999   0.2707799300000000  0.1157020100000000  0.5767547200000001   0.2575361500000000  0.7980969099999999  0.6407784400000001   0.2292200700000000  0.6157020100000000  0.9232452799999999   0.7292200700000000  0.8842979900000000  0.4232452800000000   0.2707799300000000  0.8842979900000000  0.0767547200000000   0.2424638500000000  0.7019030900000001  0.3592215600000000   0.7575361500000000  0.7019030900000001  0.1407784400000000   0.7424638500000000  0.7980969099999999  0.8592215599999999   0.7707799300000000  0.6157020100000000  0.5767547200000001   0.7327879900000001  0.4983292700000000  0.8360891600000000   0.2672120100000000  0.4983292700000000  0.6639108400000000   0.7672120099999999  0.0016707300000000  0.1639108400000000   0.2327879900000000  0.0016707300000000  0.3360891600000000   0.2327879900000000  0.9983292700000000  0.8360891600000000   0.7672120099999999  0.9983292700000000  0.6639108400000000   0.2672120100000000  0.5016707300000001  0.1639108400000000   0.7327879900000001  0.5016707300000001  0.3360891600000000vasp-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     2     2 0.000 0.000 0.000