# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b5172387-2b41-4b65-acd9-e900f2a23096/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 Sr5NbN5 / Pbcm (57) / materials id 10577](https://mdr.nims.go.jp/datasets/75c26841-c9b0-450d-af56-726be090cf9f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  40</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 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 N Sr Nb   1.0     6.4199204300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.8025696899999986    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2429262400000001 N Sr Nb  20  20   4Direct   0.8587154800000000  0.3240811000000000  0.2500000000000000   0.8587154800000000  0.1759189000000000  0.7500000000000000   0.1412845200000000  0.6759189000000000  0.7500000000000000   0.1412845200000000  0.8240811000000000  0.2500000000000000   0.4767752200000000  0.4895870200000000  0.7500000000000000   0.4767752200000000  0.0104129800000000  0.2500000000000000   0.0061353400000000  0.5510355000000000  0.2500000000000000   0.0061353400000000  0.9489645000000000  0.7500000000000000   0.9938646600000000  0.4489645000000000  0.7500000000000000   0.9938646600000000  0.0510355000000000  0.2500000000000000   0.3541016900000000  0.3454725100000000  0.9703091300000000   0.3541016900000000  0.1545274900000000  0.0296908700000000   0.6458983100000000  0.6545274900000000  0.4703091300000000   0.6458983100000000  0.8454725100000000  0.5296908700000000   0.6458983100000000  0.6545274900000000  0.0296908700000000   0.6458983100000000  0.8454725100000000  0.9703091300000000   0.3541016900000000  0.3454725100000000  0.5296908700000000   0.3541016900000000  0.1545274900000000  0.4703091300000000   0.5232247799999998  0.5104129800000000  0.2500000000000000   0.5232247799999998  0.9895870200000000  0.7500000000000000   0.0421370300000000  0.2500000000000000  0.5000000000000000   0.9578629700000000  0.7500000000000000  0.0000000000000000   0.9578629700000000  0.7500000000000000  0.5000000000000000   0.0421370300000000  0.2500000000000000  0.0000000000000000   0.4934535500000000  0.7352683400000000  0.7500000000000000   0.4934535500000000  0.7647316600000000  0.2500000000000000   0.8131963799999999  0.9191533100000000  0.2500000000000000   0.8131963799999999  0.5808466900000000  0.7500000000000000   0.1868036200000000  0.0808466900000000  0.7500000000000000   0.1868036200000000  0.4191533100000000  0.2500000000000000   0.2905260500000000  0.5753342200000000  0.9935425300000000   0.2905260500000000  0.9246657800000000  0.0064574700000000   0.7094739500000000  0.4246657800000000  0.4935425300000000   0.7094739500000000  0.0753342200000000  0.5064574700000000   0.7094739500000000  0.4246657800000000  0.0064574700000000   0.7094739500000000  0.0753342200000000  0.9935425300000000   0.2905260500000000  0.5753342200000000  0.5064574700000000   0.2905260500000000  0.9246657800000000  0.4935425300000000   0.5065464500000000  0.2647316600000000  0.2500000000000000   0.5065464500000000  0.2352683400000000  0.7500000000000000   0.7220592800000001  0.5932353699999999  0.2500000000000000   0.7220592800000001  0.9067646300000000  0.7500000000000000   0.2779407200000000  0.4067646300000000  0.7500000000000000   0.2779407200000000  0.0932353700000000  0.2500000000000000vasp-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     1     3 0.000 0.000 0.000