# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6d4853ca-97c7-4839-9c46-d27cea597952/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 PH6NO4 / I-42d (122) / materials id 23672](https://mdr.nims.go.jp/datasets/a28a1f6a-be9e-494e-802f-20ed8f44595d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   4</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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 O P   1.0     7.2702969299999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2702969299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9160699599999997 H N O P  24   4  16   4Direct   0.8824265300000000  0.0186444900000000  0.5744079400000000   0.1175734700000000  0.9813555100000000  0.5744079400000000   0.9813555100000000  0.6175734700000000  0.8244079400000000   0.9813555100000000  0.8824265300000000  0.4255920600000000   0.0186444900000000  0.1175734700000000  0.4255920600000000   0.6175734700000000  0.0186444900000000  0.1755920600000000   0.7500000000000000  0.8498629799999999  0.8750000000000000   0.5186444900000000  0.8824265300000000  0.3244079400000000   0.7500000000000000  0.6501370200000001  0.3750000000000000   0.6501370200000001  0.2500000000000000  0.6250000000000000   0.8498629799999999  0.2500000000000000  0.1250000000000000   0.8824265300000000  0.4813555100000000  0.6755920600000000   0.3824265300000000  0.5186444900000000  0.0744079400000000   0.6175734700000000  0.4813555100000000  0.0744079400000000   0.4813555100000000  0.1175734700000000  0.3244079400000000   0.4813555100000000  0.3824265300000000  0.9255920600000000   0.5186444900000000  0.6175734700000000  0.9255920600000000   0.1175734700000000  0.5186444900000000  0.6755920600000000   0.2500000000000000  0.3498629800000000  0.3750000000000000   0.0186444900000000  0.3824265300000000  0.8244079400000000   0.2500000000000000  0.1501370200000000  0.8750000000000000   0.1501370200000000  0.7500000000000000  0.1250000000000000   0.3498629800000000  0.7500000000000000  0.6250000000000000   0.3824265300000000  0.9813555100000000  0.1755920600000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.3447697100000000  0.9144065000000000  0.6411485400000000   0.9144065000000000  0.8447697100000000  0.8911485400000000   0.5855935000000000  0.6552302900000000  0.3911485400000000   0.6552302900000000  0.0855935000000000  0.6411485400000000   0.9144065000000000  0.6552302900000000  0.3588514600000000   0.0855935000000000  0.3447697100000000  0.3588514600000000   0.8447697100000000  0.0855935000000000  0.1088514600000000   0.6552302900000000  0.4144065000000000  0.6088514600000000   0.8447697100000000  0.4144065000000000  0.1411485400000000   0.4144065000000000  0.3447697100000000  0.3911485400000000   0.0855935000000000  0.1552302900000000  0.8911485400000000   0.1552302900000000  0.5855935000000000  0.1411485400000000   0.4144065000000000  0.1552302900000000  0.8588514600000000   0.5855935000000000  0.8447697100000000  0.8588514600000000   0.3447697100000000  0.5855935000000000  0.6088514600000000   0.1552302900000000  0.9144065000000000  0.1088514600000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  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     3     3     3 0.000 0.000 0.000