# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5aac1bf8-bac6-4999-bdad-dd5061f6a10b/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 Hg3PO4 / P2_1/c (14) / materials id 554914](https://mdr.nims.go.jp/datasets/393c8ef5-bc98-41d9-af37-8aeed6936c97)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 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>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</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 P O   1.0     7.9353940900000000    0.0000000000000000    0.0055378700000000     0.0000000000000000    8.1783231399999998    0.0000000000000000    -4.8335017300000001    0.0000000000000000    8.7232745999999999 Hg P O  12   4  16Direct   0.5571438799999999  0.7781155300000000  0.5657777800000000   0.1300128400000000  0.6086691900000001  0.5319370500000000   0.1502274300000000  0.0503022500000000  0.3841466500000000   0.8699871600000000  0.3913308100000000  0.4680629500000000   0.1502274300000000  0.4496977500000000  0.8841466500000000   0.8699871600000000  0.1086691900000000  0.9680629500000000   0.5571438799999999  0.7218844700000000  0.0657777800000000   0.8497725700000001  0.9496977500000000  0.6158533500000001   0.4428561200000000  0.2781155300000000  0.9342222200000000   0.4428561200000000  0.2218844700000000  0.4342222200000000   0.1300128400000000  0.8913308100000000  0.0319370500000000   0.8497725700000001  0.5503022500000000  0.1158533500000000   0.2957967800000000  0.9367983000000000  0.7536133200000000   0.2957967800000000  0.5632017000000000  0.2536133200000000   0.7042032200000000  0.0632017000000000  0.2463866800000000   0.7042032200000000  0.4367983000000000  0.7463866800000001   0.7342276100000000  0.1838158100000000  0.1389995700000000   0.2657723900000000  0.6838158100000000  0.3610004300000000   0.7342276100000000  0.3161841900000000  0.6389995700000000   0.5148577500000000  0.9671322300000000  0.1667022500000000   0.4851422500000000  0.4671322300000000  0.3332977500000000   0.7049923900000000  0.1658642300000000  0.3808413800000000   0.4851422500000000  0.0328677700000000  0.8332977500000001   0.1229830100000000  0.4402442400000000  0.1805604500000000   0.2950076100000000  0.6658642299999999  0.1191586200000000   0.2657723900000000  0.8161841900000000  0.8610004300000000   0.2950076100000000  0.8341357700000001  0.6191586200000000   0.5148577500000000  0.5328677700000000  0.6667022499999999   0.1229830100000000  0.0597557600000000  0.6805604500000000   0.8770169900000000  0.9402442400000000  0.3194395500000000   0.7049923900000000  0.3341357700000000  0.8808413800000000   0.8770169900000000  0.5597557600000000  0.8194395500000000vasp-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