# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c33c6fd7-86ac-4d7c-b6b8-272842eaf9a2/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 Hg2Te2O7 / C2/c (15) / materials id 18321](https://mdr.nims.go.jp/datasets/0b437eee-4be1-4d42-b838-b0f0d78aa711)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</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>  16</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    13.0099895700000001    0.0000000000000000    0.0559720800000000     0.0000000000000000    7.4228071199999999    0.0000000000000000    -5.2212951199999997    0.0000000000000000   12.3669527800000001 O Te Hg  56  16  16Direct   0.4622575600000000  0.2510023600000000  0.9501648200000000   0.0377424400000000  0.7510023600000000  0.5498351800000000   0.5377424399999999  0.7489976400000000  0.0498351800000000   0.9622575600000000  0.2489976400000000  0.4501648200000000   0.3304820100000000  0.2916036000000000  0.7009639400000001   0.1695179900000000  0.7916036000000000  0.7990360599999999   0.6695179900000000  0.7083964000000000  0.2990360600000000   0.8304820100000000  0.2083964000000000  0.2009639400000000   0.1423865700000000  0.4265501400000000  0.6080763200000000   0.3576134300000000  0.9265501400000000  0.8919236800000000   0.8576134300000000  0.5734498600000000  0.3919236800000000   0.6423865700000000  0.0734498600000000  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0.9622575600000000  0.7510023600000000  0.9501648200000000   0.5377424399999999  0.2510023600000000  0.5498351800000000   0.0377424400000000  0.2489976400000000  0.0498351800000000   0.4622575600000000  0.7489976400000000  0.4501648200000000   0.8304820100000000  0.7916036000000000  0.7009639400000001   0.6695179900000000  0.2916036000000000  0.7990360599999999   0.1695179900000000  0.2083964000000000  0.2990360600000000   0.3304820100000000  0.7083964000000000  0.2009639400000000   0.6423865700000000  0.9265501400000000  0.6080763200000000   0.8576134300000000  0.4265501400000000  0.8919236800000000   0.3576134300000000  0.0734498600000000  0.3919236800000000   0.1423865700000000  0.5734498600000000  0.1080763200000000   0.8490894300000000  0.0203777700000000  0.9928332800000000   0.6509105700000000  0.5203777700000001  0.5071667200000001   0.1509105700000000  0.9796222300000000  0.0071667200000000   0.3490894300000000  0.4796222300000000  0.4928332800000000   0.4456208400000000  0.4408438900000000  0.3464104600000000   0.5543791600000000  0.4408438900000000  0.1535895400000000   0.5543791600000000  0.5591561100000000  0.6535895400000000   0.4456208400000000  0.5591561100000000  0.8464104600000000   0.3080602800000000  0.3002249000000000  0.1717290500000000   0.1919397200000000  0.8002249000000000  0.3282709500000000   0.6919397199999999  0.6997751000000000  0.8282709500000001   0.8080602800000000  0.1997751000000000  0.6717290499999999   0.4267618900000000  0.0227456700000000  0.0999780100000000   0.5732381100000000  0.0227456700000000  0.4000219900000000   0.5732381100000000  0.9772543299999999  0.9000219899999999   0.4267618900000000  0.9772543299999999  0.5999780100000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2731522800000000  0.5057448600000001  0.7475447399999999   0.2268477200000000  0.0057448600000000  0.7524552600000000   0.7268477200000000  0.4942551400000000  0.2524552600000000   0.7731522800000000  0.9942551400000000  0.2475447400000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7731522800000000  0.0057448600000000  0.7475447399999999   0.7268477200000000  0.5057448600000001  0.7524552600000000   0.2268477200000000  0.9942551400000000  0.2524552600000000   0.2731522800000000  0.4942551400000000  0.2475447400000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.7719474500000000  0.7500000000000000   0.0000000000000000  0.2280525500000000  0.2500000000000000   0.0000000000000000  0.3001782000000000  0.7500000000000000   0.0000000000000000  0.6998218000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.2719474500000000  0.7500000000000000   0.5000000000000000  0.7280525500000000  0.2500000000000000   0.5000000000000000  0.8001782000000000  0.7500000000000000   0.5000000000000000  0.1998218000000000  0.2500000000000000vasp-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     3     2 0.000 0.000 0.000