# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/94c484fc-503b-4c48-bc45-2d752a8e3bbf/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 Rb2HgPSe5 / P4_2/n (86) / materials id 569349](https://mdr.nims.go.jp/datasets/ea0f63cd-b4d1-495d-8944-a21003fd4544)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</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>  80</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 Rb Hg P Se   1.0    17.5907376500000012    0.0000000800000000    0.0000000000000000    -0.0000000800000000   17.5907376500000012    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.1210355099999996 Rb Hg P Se  16   8   8  40Direct   0.1743323600000000  0.1471010200000000  0.0237474400000000   0.1210926000000000  0.4121111800000000  0.9881446699999999   0.6743323600000000  0.6471010200000000  0.4762525600000000   0.0878888200000000  0.6210926000000000  0.4881446700000000   0.1471010200000000  0.8256676400000000  0.9762525600000000   0.3789074000000000  0.0878888200000000  0.5118553300000002   0.3256676400000000  0.3528989800000000  0.4762525600000000   0.8789074000000000  0.5878888200000000  0.9881446699999999   0.4121111800000000  0.8789074000000000  0.0118553300000000   0.9121111800000000  0.3789074000000000  0.4881446700000000   0.3528989800000000  0.6743323600000000  0.5237474400000000   0.6210926000000000  0.9121111800000000  0.5118553300000002   0.8256676400000000  0.8528989800000000  0.0237474400000000   0.5878888200000000  0.1210926000000000  0.0118553300000000   0.8528989800000000  0.1743323600000000  0.9762525600000000   0.6471010200000000  0.3256676400000000  0.5237474400000000   0.9371818100000000  0.1295118300000000  0.4733978800000000   0.0628181900000000  0.8704881700000000  0.4733978800000000   0.6295118300000000  0.5628181900000000  0.9733978800000000   0.3704881700000000  0.4371818100000000  0.9733978800000000   0.4371818100000000  0.6295118300000000  0.0266021200000000   0.8704881700000000  0.9371818100000000  0.5266021200000000   0.5628181900000000  0.3704881700000000  0.0266021200000000   0.1295118300000000  0.0628181900000000  0.5266021200000000   0.9065733499999999  0.7311369700000000  0.5207054500000000   0.0934266500000000  0.2688630300000000  0.5207054500000000   0.7311369700000000  0.0934266500000000  0.4792945500000000   0.7688630300000000  0.4065733500000000  0.0207054500000000   0.5934266500000001  0.7688630300000000  0.9792945500000000   0.4065733500000000  0.2311369700000000  0.9792945500000000   0.2311369700000000  0.5934266500000001  0.0207054500000000   0.2688630300000000  0.9065733499999999  0.4792945500000000   0.4808426200000000  0.2663023300000000  0.2185425900000000   0.3038128900000000  0.6985679000000000  0.0092345400000000   0.1961871100000000  0.8014321000000000  0.4907654600000000   0.4899902100000000  0.4308739900000000  0.7331673900000000   0.0691260100000000  0.9899902100000000  0.2331673900000000   0.0191573800000000  0.2336976700000000  0.2814574100000000   0.5691260100000000  0.4899902100000000  0.2668326100000000   0.5357021900000001  0.7527837300000000  0.7088864300000000   0.8870939200000000  0.3718863800000000  0.9766932600000000   0.5100097900000000  0.5691260100000000  0.7331673900000000   0.3718863800000000  0.1129060800000000  0.0233067400000000   0.7472162700000000  0.0357021900000000  0.2088864300000000   0.2663023300000000  0.5191573800000000  0.7814574100000000   0.2527837300000000  0.9642978100000000  0.2088864300000000   0.7663023300000000  0.0191573800000000  0.7185425900000000   0.9308739900000000  0.0100097900000000  0.2331673900000000   0.0100097900000000  0.0691260100000000  0.7668326100000000   0.4642978100000000  0.2472162700000000  0.7088864300000000   0.8014321000000000  0.8038128900000000  0.5092345400000000   0.6281136199999999  0.8870939200000000  0.0233067400000000   0.6129060800000000  0.1281136200000000  0.5233067400000000   0.1129060800000000  0.6281136199999999  0.9766932600000000   0.2472162700000000  0.5357021900000001  0.2911135700000000   0.4308739900000000  0.5100097900000000  0.2668326100000000   0.7336976700000000  0.4808426200000000  0.7814574100000000   0.9642978100000000  0.7472162700000000  0.7911135700000000   0.0357021900000000  0.2527837300000000  0.7911135700000000   0.2336976700000000  0.9808426200000000  0.7185425900000000   0.8038128900000000  0.1985679000000000  0.4907654600000000   0.6985679000000000  0.6961871100000000  0.9907654600000000   0.7527837300000000  0.4642978100000000  0.2911135700000000   0.1281136200000000  0.3870939200000000  0.4766932600000000   0.1985679000000000  0.1961871100000000  0.5092345400000000   0.9899902100000000  0.9308739900000000  0.7668326100000000   0.8718863800000000  0.6129060800000000  0.4766932600000000   0.5191573800000000  0.7336976700000000  0.2185425900000000   0.6961871100000000  0.3014321000000000  0.0092345400000000   0.9808426200000000  0.7663023300000000  0.2814574100000000   0.3870939200000000  0.8718863800000000  0.5233067400000000   0.3014321000000000  0.3038128900000000  0.9907654600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     1     1     3 0.000 0.000 0.000