# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b1887c64-0051-4664-9a78-89224a5dd67a/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 Hg2SeO3 / Cmc2_1 (36) / materials id 555918](https://mdr.nims.go.jp/datasets/30e3dd3f-ada2-44eb-bad5-99f7b459e67f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  72</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 Hg Se O   1.0    11.2711176900000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.3789099100000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0228259000000000 Hg Se O  16   8  24Direct   0.8860385500000000  0.2564996100000000  0.5427518000000000   0.1139614500000000  0.7435003900000000  0.0427518000000000   0.3860796800000000  0.9159478599999999  0.0230349400000000   0.1139614500000000  0.2564996100000000  0.5427518000000000   0.6139203200000001  0.9159478599999999  0.0230349400000000   0.3860796800000000  0.0840521400000000  0.5230349399999998   0.6139203200000001  0.0840521400000000  0.5230349399999998   0.8860385500000000  0.7435003900000000  0.0427518000000000   0.3860385500000000  0.7564996100000000  0.5427518000000000   0.6139614500000000  0.2435003900000000  0.0427518000000000   0.8860796800000000  0.4159478600000000  0.0230349400000000   0.6139614500000000  0.7564996100000000  0.5427518000000000   0.1139203200000000  0.4159478600000000  0.0230349400000000   0.8860796800000000  0.5840521400000001  0.5230349399999998   0.1139203200000000  0.5840521400000001  0.5230349399999998   0.3860385500000000  0.2435003900000000  0.0427518000000000   0.8232690000000000  0.8943148000000000  0.5847702800000000   0.1767310000000000  0.1056852000000000  0.0847702800000000   0.1767310000000000  0.8943148000000000  0.5847702800000000   0.8232690000000000  0.1056852000000000  0.0847702800000000   0.3232690000000000  0.3943148000000000  0.5847702800000000   0.6767310000000000  0.6056851999999999  0.0847702800000000   0.6767310000000000  0.3943148000000000  0.5847702800000000   0.3232690000000000  0.6056851999999999  0.0847702800000000   0.1957029000000000  0.7907517300000000  0.5118746000000001   0.8058791900000000  0.8935996300000000  0.9282534200000000   0.8042971000000000  0.7907517300000000  0.5118746000000001   0.3106161500000000  0.0678052400000000  0.9908149600000000   0.1957029000000000  0.2092482700000000  0.0118746000000000   0.8042971000000000  0.2092482700000000  0.0118746000000000   0.3106161500000000  0.9321947600000000  0.4908149600000000   0.6893838500000000  0.0678052400000000  0.9908149600000000   0.1941208100000000  0.1064003700000000  0.4282534200000000   0.8058791900000000  0.1064003700000000  0.4282534200000000   0.1941208100000000  0.8935996300000000  0.9282534200000000   0.6893838500000000  0.9321947600000000  0.4908149600000000   0.6957029000000000  0.2907517300000000  0.5118746000000001   0.3058791900000000  0.3935996300000000  0.9282534200000000   0.3042971000000000  0.2907517300000000  0.5118746000000001   0.8106161500000000  0.5678052400000000  0.9908149600000000   0.6957029000000000  0.7092482700000000  0.0118746000000000   0.3042971000000000  0.7092482700000000  0.0118746000000000   0.8106161500000000  0.4321947600000000  0.4908149600000000   0.1893838500000000  0.5678052400000000  0.9908149600000000   0.6941208100000000  0.6064003700000000  0.4282534200000000   0.3058791900000000  0.6064003700000000  0.4282534200000000   0.6941208100000000  0.3935996300000000  0.9282534200000000   0.1893838500000000  0.4321947600000000  0.4908149600000000vasp-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     1     4 0.000 0.000 0.000