# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0fbfb9d7-3531-4e35-aba8-4e6da3d00c36/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 AsH6NO4 / I-42d (122) / materials id 703470](https://mdr.nims.go.jp/datasets/01ebb78a-78c7-444a-852a-f6805ac42a7c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <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>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 As H N O   1.0     7.4831921100000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4831921100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.0895966599999998 As H N O   4  24   4  16Direct   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.4802872800000000  0.8858023000000000  0.3226085400000000   0.5197127200000000  0.3858023000000000  0.9273914599999999   0.5197127200000000  0.1141977000000000  0.3226085400000000   0.9802872800000000  0.1141977000000000  0.4273914600000000   0.6141977000000001  0.9802872800000000  0.1773914600000000   0.3858023000000000  0.4802872800000000  0.0726085400000000   0.3858023000000000  0.0197127200000000  0.1773914600000000   0.1141977000000000  0.0197127200000000  0.5726085400000001   0.7500000000000000  0.3400819400000000  0.3750000000000000   0.7500000000000000  0.1599180600000000  0.8750000000000000   0.1599180600000000  0.2500000000000000  0.1250000000000000   0.3400819400000000  0.2500000000000000  0.6250000000000000   0.9802872800000000  0.3858023000000000  0.8226085400000001   0.0197127200000000  0.8858023000000000  0.4273914600000000   0.0197127200000000  0.6141977000000001  0.8226085400000001   0.4802872800000000  0.6141977000000001  0.9273914599999999   0.1141977000000000  0.4802872800000000  0.6773914599999999   0.8858023000000000  0.9802872800000000  0.5726085400000001   0.8858023000000000  0.5197127200000000  0.6773914599999999   0.6141977000000001  0.5197127200000000  0.0726085400000000   0.2500000000000000  0.8400819400000000  0.8750000000000000   0.2500000000000000  0.6599180600000000  0.3750000000000000   0.6599180600000000  0.7500000000000000  0.6250000000000000   0.8400819400000000  0.7500000000000000  0.1250000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.9110226600000000  0.3335313700000000  0.3665936700000000   0.5889773400000000  0.3335313700000000  0.3834063300000000   0.5889773400000000  0.1664686300000000  0.8665936700000000   0.4110226600000000  0.6664686300000000  0.3834063300000000   0.1664686300000000  0.4110226600000000  0.1334063300000000   0.8335313700000000  0.9110226600000000  0.1165936700000000   0.3335313700000000  0.0889773400000000  0.6334063300000000   0.1664686300000000  0.0889773400000000  0.1165936700000000   0.4110226600000000  0.8335313700000000  0.8665936700000000   0.0889773400000000  0.8335313700000000  0.8834063300000000   0.0889773400000000  0.6664686300000000  0.3665936700000000   0.9110226600000000  0.1664686300000000  0.8834063300000000   0.6664686300000000  0.9110226600000000  0.6334063300000000   0.3335313700000000  0.4110226600000000  0.6165936700000000   0.8335313700000000  0.5889773400000000  0.1334063300000000   0.6664686300000000  0.5889773400000000  0.6165936700000000vasp-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     2 0.000 0.000 0.000