# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2dd18b56-9876-4bbd-bd2e-398750120905/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 Hg2TeO5 / Pna2_1 (33) / materials id 5363](https://mdr.nims.go.jp/datasets/e16384d6-e01b-4958-b018-acbd92dcafd1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  32</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 Te Hg   1.0     7.3903086299999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.9094901999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9908216599999999 O Te Hg  20   4   8Direct   0.8338283600000000  0.1494907500000000  0.6866672300000001   0.1661716400000000  0.8505092500000000  0.1866672300000000   0.3338283600000000  0.3505092500000000  0.6866672300000001   0.6661716400000000  0.6494907500000000  0.1866672300000000   0.7161937300000000  0.4513219800000000  0.9410066100000000   0.2838062700000000  0.5486780200000000  0.4410066100000000   0.2161937300000000  0.0486780200000000  0.9410066100000000   0.7838062700000000  0.9513219800000000  0.4410066100000000   0.6181571200000000  0.3762226000000000  0.5023046500000000   0.3818428800000000  0.6237774000000000  0.0023046500000000   0.1181571200000000  0.1237774000000000  0.5023046500000000   0.8818428800000000  0.8762226000000000  0.0023046500000000   0.9461933500000000  0.5432238400000000  0.5534539400000000   0.0538066500000000  0.4567761600000000  0.0534539400000000   0.4461933500000000  0.9567761600000000  0.5534539400000000   0.5538066500000001  0.0432238400000000  0.0534539400000000   0.9122524400000001  0.3394499000000000  0.3174138200000000   0.0877475600000000  0.6605501000000000  0.8174138200000001   0.4122524400000000  0.1605501000000000  0.3174138200000000   0.5877475599999999  0.8394499000000000  0.8174138200000001   0.8654284400000000  0.2400690000000000  0.5024123600000000   0.1345715600000000  0.7599310000000000  0.0024123600000000   0.3654284400000000  0.2599310000000000  0.5024123600000000   0.6345715599999999  0.7400690000000000  0.0024123600000000   0.7320436699999999  0.2268113400000000  0.1726779700000000   0.2679563300000000  0.7731886600000000  0.6726779700000001   0.2320436700000000  0.2731886600000000  0.1726779700000000   0.7679563300000000  0.7268113400000000  0.6726779700000001   0.5216119800000000  0.2269484100000000  0.8352134200000000   0.4783880200000000  0.7730515900000000  0.3352134200000000   0.0216119800000000  0.2730515900000000  0.8352134200000000   0.9783880200000000  0.7269484100000000  0.3352134200000000vasp-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