# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/75808161-efff-489d-ac6d-3cfe7023717a/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 BaReN3 / C2/c (15) / materials id 989637](https://mdr.nims.go.jp/datasets/5c1ae613-59da-4e6a-8964-8640a26f1720)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 06Sep2000               </c></rc>    <rc><c>  48</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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 Ba Re N   1.0    11.0921055899999992    0.0000000000000000    0.0129577700000000     0.0000000000000000   11.2427341599999995    0.0000000000000000    -1.4019005800000000    0.0000000000000000    6.0074095800000000 Ba Re N   8   8  24Direct   0.5000000000000000  0.1729771700000000  0.2500000000000000   0.5000000000000000  0.4020972900000000  0.7500000000000000   0.5000000000000000  0.8270228300000000  0.7500000000000000   0.5000000000000000  0.5979027100000001  0.2500000000000000   0.0000000000000000  0.6729771700000000  0.2500000000000000   0.0000000000000000  0.9020972899999999  0.7500000000000000   0.0000000000000000  0.3270228300000000  0.7500000000000000   0.0000000000000000  0.0979027100000000  0.2500000000000000   0.7124461799999999  0.0828129500000000  0.7601882400000000   0.2875538200000000  0.0828129500000000  0.7398117600000000   0.7124461799999999  0.9171870500000000  0.2601882400000000   0.2875538200000000  0.9171870500000000  0.2398117600000000   0.2124461800000000  0.5828129500000000  0.7601882400000000   0.7875538200000000  0.5828129500000000  0.7398117600000000   0.2124461800000000  0.4171870500000000  0.2601882400000000   0.7875538200000000  0.4171870500000000  0.2398117600000000   0.1261045700000000  0.1089950200000000  0.6772043900000000   0.3384978200000000  0.0197593800000000  0.4870240100000000   0.6615021800000001  0.9802406200000000  0.5129759899999999   0.1261045700000000  0.8910049799999999  0.1772043900000000   0.3635733100000000  0.7828920600000000  0.3218892100000000   0.8738954300000000  0.8910049799999999  0.3227956100000000   0.6364266900000000  0.2171079400000000  0.6781107900000001   0.3635733100000000  0.2171079400000000  0.8218892100000000   0.6364266900000000  0.7828920600000000  0.1781107900000000   0.3384978200000000  0.9802406200000000  0.9870240100000000   0.6615021800000001  0.0197593800000000  0.0129759900000000   0.8738954300000000  0.1089950200000000  0.8227956100000000   0.6261045700000001  0.6089950200000001  0.6772043900000000   0.8384978199999999  0.5197593800000000  0.4870240100000000   0.1615021800000000  0.4802406200000000  0.5129759899999999   0.6261045700000001  0.3910049800000000  0.1772043900000000   0.8635733100000000  0.2828920600000000  0.3218892100000000   0.3738954300000000  0.3910049800000000  0.3227956100000000   0.1364266900000000  0.7171079400000000  0.6781107900000001   0.8635733100000000  0.7171079400000000  0.8218892100000000   0.1364266900000000  0.2828920600000000  0.1781107900000000   0.8384978199999999  0.4802406200000000  0.9870240100000000   0.1615021800000000  0.5197593800000000  0.0129759900000000   0.3738954300000000  0.6089950200000001  0.8227956100000000vasp-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