# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4ca10583-8a03-4f31-adb5-9b9e7ea5a9c7/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 NaH2N / Fddd (70) / materials id 632394](https://mdr.nims.go.jp/datasets/2dec452a-542a-4912-bcd1-909511d2844b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  64</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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 Na H N   1.0     7.7739362300000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.0193896700000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1440231000000001 Na H N  16  32  16Direct   0.2500000000000000  0.2500000000000000  0.3971909500000000   0.5000000000000000  0.0000000000000000  0.3528090500000000   0.2500000000000000  0.2500000000000000  0.1028090500000000   0.0000000000000000  0.0000000000000000  0.1471909500000000   0.2500000000000000  0.7500000000000000  0.8971909500000000   0.5000000000000000  0.5000000000000000  0.8528090500000001   0.2500000000000000  0.7500000000000000  0.6028090500000001   0.0000000000000000  0.5000000000000000  0.6471909499999999   0.7500000000000000  0.2500000000000000  0.8971909500000000   0.0000000000000000  0.0000000000000000  0.8528090500000001   0.7500000000000000  0.2500000000000000  0.6028090500000001   0.5000000000000000  0.0000000000000000  0.6471909499999999   0.7500000000000000  0.7500000000000000  0.3971909500000000   0.0000000000000000  0.5000000000000000  0.3528090500000000   0.7500000000000000  0.7500000000000000  0.1028090500000000   0.5000000000000000  0.5000000000000000  0.1471909500000000   0.5795337199999999  0.2144050600000000  0.1778062400000000   0.4204662800000000  0.7855949400000000  0.1778062400000000   0.6704662800000001  0.0355949400000000  0.0721937600000000   0.3295337200000000  0.9644050600000000  0.0721937600000000   0.9204662800000000  0.2144050600000000  0.3221937600000000   0.0795337200000000  0.7855949400000000  0.3221937600000000   0.8295337200000000  0.0355949400000000  0.4278062400000000   0.1704662800000000  0.9644050600000000  0.4278062400000000   0.5795337199999999  0.7144050600000000  0.6778062400000000   0.4204662800000000  0.2855949400000000  0.6778062400000000   0.6704662800000001  0.5355949400000000  0.5721937600000000   0.3295337200000000  0.4644050600000000  0.5721937600000000   0.9204662800000000  0.7144050600000000  0.8221937600000000   0.0795337200000000  0.2855949400000000  0.8221937600000000   0.8295337200000000  0.5355949400000000  0.9278062400000000   0.1704662800000000  0.4644050600000000  0.9278062400000000   0.0795337200000000  0.2144050600000000  0.6778062400000000   0.9204662800000000  0.7855949400000000  0.6778062400000000   0.1704662800000000  0.0355949400000000  0.5721937600000000   0.8295337200000000  0.9644050600000000  0.5721937600000000   0.4204662800000000  0.2144050600000000  0.8221937600000000   0.5795337199999999  0.7855949400000000  0.8221937600000000   0.3295337200000000  0.0355949400000000  0.9278062400000000   0.6704662800000001  0.9644050600000000  0.9278062400000000   0.0795337200000000  0.7144050600000000  0.1778062400000000   0.9204662800000000  0.2855949400000000  0.1778062400000000   0.1704662800000000  0.5355949400000000  0.0721937600000000   0.8295337200000000  0.4644050600000000  0.0721937600000000   0.4204662800000000  0.7144050600000000  0.3221937600000000   0.5795337199999999  0.2855949400000000  0.3221937600000000   0.3295337200000000  0.5355949400000000  0.4278062400000000   0.6704662800000001  0.4644050600000000  0.4278062400000000   0.4951033700000000  0.2500000000000000  0.2500000000000000   0.0048966300000000  0.2500000000000000  0.2500000000000000   0.7548966300000000  0.0000000000000000  0.0000000000000000   0.2451033700000000  0.0000000000000000  0.0000000000000000   0.4951033700000000  0.7500000000000000  0.7500000000000000   0.0048966300000000  0.7500000000000000  0.7500000000000000   0.7548966300000000  0.5000000000000000  0.5000000000000000   0.2451033700000000  0.5000000000000000  0.5000000000000000   0.9951033700000000  0.2500000000000000  0.7500000000000000   0.5048966300000000  0.2500000000000000  0.7500000000000000   0.2548966300000000  0.0000000000000000  0.5000000000000000   0.7451033700000000  0.0000000000000000  0.5000000000000000   0.9951033700000000  0.7500000000000000  0.2500000000000000   0.5048966300000000  0.7500000000000000  0.2500000000000000   0.2548966300000000  0.5000000000000000  0.0000000000000000   0.7451033700000000  0.5000000000000000  0.0000000000000000vasp-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     2 0.000 0.000 0.000