# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/00972256-a87d-47ef-9770-baa6ed56e506/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 Ca2HN / Fd-3m (227) / materials id 24119](https://mdr.nims.go.jp/datasets/d2441995-219d-45b2-b2d0-75d2ec269779)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 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 H N Ca   1.0     9.9713282900000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9713282900000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9713282900000006 H N Ca  16  16  32Direct   0.8750000000000000  0.6250000000000000  0.8750000000000000   0.6250000000000000  0.6250000000000000  0.6250000000000000   0.6250000000000000  0.3750000000000000  0.3750000000000000   0.3750000000000000  0.3750000000000000  0.6250000000000000   0.8750000000000000  0.1250000000000000  0.3750000000000000   0.6250000000000000  0.1250000000000000  0.1250000000000000   0.6250000000000000  0.8750000000000000  0.8750000000000000   0.3750000000000000  0.8750000000000000  0.1250000000000000   0.3750000000000000  0.6250000000000000  0.3750000000000000   0.1250000000000000  0.6250000000000000  0.1250000000000000   0.1250000000000000  0.3750000000000000  0.8750000000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.3750000000000000  0.1250000000000000  0.8750000000000000   0.1250000000000000  0.1250000000000000  0.6250000000000000   0.1250000000000000  0.8750000000000000  0.3750000000000000   0.8750000000000000  0.8750000000000000  0.6250000000000000   0.3750000000000000  0.6250000000000000  0.8750000000000000   0.6250000000000000  0.6250000000000000  0.1250000000000000   0.6250000000000000  0.3750000000000000  0.8750000000000000   0.8750000000000000  0.3750000000000000  0.6250000000000000   0.3750000000000000  0.1250000000000000  0.3750000000000000   0.6250000000000000  0.1250000000000000  0.6250000000000000   0.6250000000000000  0.8750000000000000  0.3750000000000000   0.8750000000000000  0.8750000000000000  0.1250000000000000   0.8750000000000000  0.6250000000000000  0.3750000000000000   0.1250000000000000  0.6250000000000000  0.6250000000000000   0.1250000000000000  0.3750000000000000  0.3750000000000000   0.3750000000000000  0.3750000000000000  0.1250000000000000   0.8750000000000000  0.1250000000000000  0.8750000000000000   0.1250000000000000  0.1250000000000000  0.1250000000000000   0.1250000000000000  0.8750000000000000  0.8750000000000000   0.3750000000000000  0.8750000000000000  0.6250000000000000   0.1364773800000000  0.1364773800000000  0.3635226200000000   0.8864773800000000  0.6135226200000000  0.6135226200000000   0.1135226200000000  0.3864773800000000  0.6135226200000000   0.8864773800000000  0.3864773800000000  0.3864773800000000   0.6364773800000000  0.3635226200000000  0.6364773800000000   0.8635226200000000  0.3635226200000000  0.8635226200000000   0.8635226200000000  0.1364773800000000  0.6364773800000000   0.6135226200000000  0.6135226200000000  0.8864773800000000   0.1364773800000000  0.6364773800000000  0.8635226200000000   0.8864773800000000  0.1135226200000000  0.1135226200000000   0.1135226200000000  0.8864773800000000  0.1135226200000000   0.8864773800000000  0.8864773800000000  0.8864773800000000   0.6364773800000000  0.8635226200000000  0.1364773800000000   0.8635226200000000  0.8635226200000000  0.3635226200000000   0.8635226200000000  0.6364773800000000  0.1364773800000000   0.6135226200000000  0.1135226200000000  0.3864773800000000   0.6364773800000000  0.1364773800000000  0.8635226200000000   0.3864773800000000  0.6135226200000000  0.1135226200000000   0.6135226200000000  0.3864773800000000  0.1135226200000000   0.3864773800000000  0.3864773800000000  0.8864773800000000   0.1364773800000000  0.3635226200000000  0.1364773800000000   0.3635226200000000  0.3635226200000000  0.3635226200000000   0.3635226200000000  0.1364773800000000  0.1364773800000000   0.1135226200000000  0.6135226200000000  0.3864773800000000   0.6364773800000000  0.6364773800000000  0.3635226200000000   0.3864773800000000  0.1135226200000000  0.6135226200000000   0.6135226200000000  0.8864773800000000  0.6135226200000000   0.3864773800000000  0.8864773800000000  0.3864773800000000   0.1364773800000000  0.8635226200000000  0.6364773800000000   0.3635226200000000  0.8635226200000000  0.8635226200000000   0.3635226200000000  0.6364773800000000  0.6364773800000000   0.1135226200000000  0.1135226200000000  0.8864773800000000vasp-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