# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b5fa3224-8158-44a3-9741-103989fa1043/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 BaSi7N10 / Pc (7) / materials id 29703](https://mdr.nims.go.jp/datasets/ae8d0e58-f8c0-4c75-bc00-45f437fffae4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  56</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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 Si Ba   1.0     6.8837573299999999    0.0000000000000000   -0.0092412400000000     0.0000000000000000    6.7355352399999999    0.0000000000000000    -2.6978384800000001    0.0000000000000000    9.2590169800000002 N Si Ba  20  14   2Direct   0.9657776800000000  0.0855114000000000  0.6365621699999999   0.9657776800000000  0.9144886000000000  0.1365621700000000   0.7822127500000000  0.1115046800000000  0.3282799500000000   0.7822127500000000  0.8884953200000000  0.8282799500000000   0.5918704699999999  0.0790392700000000  0.0224373700000000   0.5918704699999999  0.9209607300000000  0.5224373700000000   0.3854718800000000  0.0006438000000000  0.7365149300000000   0.3854718800000000  0.9993562000000000  0.2365149300000000   0.1723780100000000  0.9629047600000000  0.4367616100000000   0.1723780100000000  0.0370952400000000  0.9367616100000000   0.2261039100000000  0.3828526900000000  0.7891582400000000   0.2261039100000000  0.6171473100000000  0.2891582400000000   0.9258285300000000  0.6581891400000000  0.6305837900000000   0.9258285300000000  0.3418108600000000  0.1305837900000000   0.5147077700000000  0.6672055299999999  0.9438827500000000   0.5147077700000000  0.3327944700000000  0.4438827500000000   0.1025064100000000  0.6318011800000001  0.9845610800000000   0.1025064100000000  0.3681988200000000  0.4845610800000000   0.3508402800000000  0.3698517900000000  0.0966607300000000   0.3508402800000000  0.6301482100000000  0.5966607300000000   0.0039265700000000  0.1349097100000000  0.4678034600000000   0.0039265700000000  0.8650902900000000  0.9678034599999999   0.1870482100000000  0.1290512000000000  0.7730612200000000   0.1870482100000000  0.8709488000000000  0.2730612200000000   0.3748127900000000  0.8810942500000000  0.5768810400000000   0.3748127900000000  0.1189057500000000  0.0768810400000000   0.5616565400000000  0.8941082499999999  0.8877758500000000   0.5616565400000000  0.1058917500000000  0.3877758500000000   0.8212400399999999  0.8759984800000000  0.6528870700000000   0.8212400399999999  0.1240015200000000  0.1528870700000000   0.1318334600000000  0.5270349800000000  0.6331435599999999   0.1318334600000000  0.4729650200000000  0.1331435600000000   0.3154176100000000  0.5276957400000000  0.9451819000000000   0.3154176100000000  0.4723042600000000  0.4451819000000000   0.7119271000000000  0.4089990500000000  0.7896232800000000   0.7119271000000000  0.5910009500000000  0.2896232800000000vasp-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     3     2 0.000 0.000 0.000