# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0106c8e4-b5e6-4c7b-be4e-193a7e7248bf/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 Hg7(PO5)2 / P2_1/c (14) / materials id 29958](https://mdr.nims.go.jp/datasets/4b207885-06ed-486c-bbca-44b4a13d847f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  28</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 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 O P Hg   1.0     6.2792537800000003    0.0000000000000000    0.0291583800000000     0.0000000000000000   10.0802213300000005    0.0000000000000000    -0.9446338800000000    0.0000000000000000    9.6375213500000001 O P Hg  20   4  14Direct   0.1807360100000000  0.5655546200000000  0.7313449500000000   0.8192639900000001  0.0655546200000000  0.7686550500000000   0.8192639900000001  0.4344453800000000  0.2686550500000000   0.1807360100000000  0.9344453800000000  0.2313449500000000   0.2262697700000000  0.0924344400000000  0.8355897700000000   0.7737302300000000  0.5924344400000000  0.6644102300000000   0.7737302300000000  0.9075655600000000  0.1644102300000000   0.2262697700000000  0.4075655600000000  0.3355897700000000   0.9578645800000000  0.3477421400000000  0.5074844300000000   0.0421354200000000  0.8477421400000000  0.9925155700000000   0.0421354200000000  0.6522578600000000  0.4925155700000000   0.9578645800000000  0.1522578600000000  0.0074844300000000   0.3134045200000000  0.9657107300000000  0.5636335500000000   0.6865954800000000  0.4657107300000000  0.9363664500000000   0.6865954800000000  0.0342892700000000  0.4363664500000000   0.3134045200000000  0.5342892699999999  0.0636335500000000   0.9984607200000000  0.2923849300000000  0.7944716900000000   0.0015392800000000  0.7923849300000000  0.7055283100000000   0.9984607200000000  0.2076150700000000  0.2944716900000000   0.0015392800000000  0.7076150700000000  0.2055283100000000   0.9997068600000000  0.1470547100000000  0.8521309600000000   0.0002931400000000  0.6470547099999999  0.6478690400000000   0.0002931400000000  0.8529452900000000  0.1478690400000000   0.9997068600000000  0.3529452900000000  0.3521309600000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.6898198900000000  0.3808869800000000  0.6914218599999999   0.3101801100000000  0.8808869800000000  0.8085781400000001   0.3101801100000000  0.6191130200000000  0.3085781400000000   0.6898198900000000  0.1191130200000000  0.1914218600000000   0.5129035600000000  0.1492879700000000  0.5920857200000000   0.4870964400000000  0.6492879700000000  0.9079142800000000   0.4870964400000000  0.8507120300000000  0.4079142800000000   0.5129035600000000  0.3507120300000000  0.0920857200000000   0.2627715700000000  0.3603453100000000  0.6493279300000000   0.7372284300000000  0.8603453100000000  0.8506720700000000   0.7372284300000000  0.6396546900000000  0.3506720700000000   0.2627715700000000  0.1396546900000000  0.1493279300000000vasp-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