# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/23cacd4e-78dc-4493-abce-bb0d38b08709/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 Nd4Te3N2 / Pnma (62) / materials id 570646](https://mdr.nims.go.jp/datasets/01b69166-bc0a-4728-80c1-f4837d1a86e9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>  48</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  32</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 Nd Te N   1.0     7.3091364299999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.5984345900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2459851799999999 Nd Te N  16  12   8Direct   0.1471032200000000  0.9494155600000000  0.8899159100000000   0.4081034700000000  0.2500000000000000  0.6609979600000000   0.3528967800000000  0.0505844400000000  0.3899159100000000   0.7282727300000000  0.7500000000000000  0.9699394400000000   0.8528967800000000  0.4494155600000000  0.1100840900000000   0.7717272700000000  0.2500000000000000  0.4699394400000000   0.2717272700000000  0.2500000000000000  0.0300605600000000   0.1471032200000000  0.5505844400000000  0.8899159100000000   0.3528967800000000  0.4494155600000000  0.3899159100000000   0.0918965300000000  0.7500000000000000  0.1609979600000000   0.9081034700000000  0.2500000000000000  0.8390020400000000   0.2282727300000000  0.7500000000000000  0.5300605600000000   0.6471032200000000  0.5505844400000000  0.6100840900000000   0.5918965300000000  0.7500000000000000  0.3390020400000000   0.8528967800000000  0.0505844400000000  0.1100840900000000   0.6471032200000000  0.9494155600000000  0.6100840900000000   0.0662088500000000  0.0780137400000000  0.6341095000000000   0.0799238200000000  0.2500000000000000  0.2729658100000000   0.5662088500000000  0.0780137400000000  0.8658905000000000   0.5799238200000000  0.2500000000000000  0.2270341900000000   0.9337911500000000  0.9219862599999999  0.3658905000000000   0.4337911500000000  0.9219862599999999  0.1341095000000000   0.9200761800000000  0.7500000000000000  0.7270341900000000   0.9337911500000000  0.5780137400000001  0.3658905000000000   0.0662088500000000  0.4219862600000000  0.6341095000000000   0.4337911500000000  0.5780137400000001  0.1341095000000000   0.5662088500000000  0.4219862600000000  0.8658905000000000   0.4200761800000000  0.7500000000000000  0.7729658100000000   0.4475961000000000  0.6218491400000000  0.4663523400000000   0.5524039000000001  0.1218491400000000  0.5336476600000000   0.9475960999999999  0.6218491400000000  0.0336476600000000   0.0524039000000000  0.3781508600000000  0.9663523400000000   0.9475960999999999  0.8781508600000000  0.0336476600000000   0.0524039000000000  0.1218491400000000  0.9663523400000000   0.5524039000000001  0.3781508600000000  0.5336476600000000   0.4475961000000000  0.8781508600000000  0.4663523400000000vasp-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