# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f2c7e2ee-9938-424f-9ae8-8d3cd7ca1de5/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 LuH2ClO2 / Pnma (62) / materials id 976349](https://mdr.nims.go.jp/datasets/145a15f0-939e-4457-b1bc-7484f609a0d6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     6     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Lu H Cl O   1.0    12.4245996900000009    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.4487474800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0976943800000001 Lu H Cl O   4   8   4   8Direct   0.5513754100000000  0.2500000000000000  0.7497730000000000   0.0513754100000000  0.2500000000000000  0.7502270000000000   0.9486245900000000  0.7500000000000000  0.2497730000000000   0.4486245900000000  0.7500000000000000  0.2502270000000000   0.3437689900000000  0.2500000000000000  0.5435866100000000   0.8780529000000000  0.7500000000000000  0.6907180399999999   0.3780529000000000  0.7500000000000000  0.8092819600000000   0.8437689900000001  0.2500000000000000  0.9564133900000000   0.1562310100000000  0.7500000000000000  0.0435866100000000   0.6219471000000000  0.2500000000000000  0.1907180400000000   0.1219471000000000  0.2500000000000000  0.3092819600000000   0.6562310099999999  0.7500000000000000  0.4564133900000000   0.2138647000000000  0.7500000000000000  0.6175639800000000   0.7138647000000000  0.7500000000000000  0.8824360200000000   0.2861353000000000  0.2500000000000000  0.1175639800000000   0.7861353000000000  0.2500000000000000  0.3824360200000000   0.5801630200000000  0.7500000000000000  0.5021461699999998   0.9515642200000000  0.7500000000000000  0.6292046800000000   0.4515642200000000  0.7500000000000000  0.8707953200000000   0.0801630200000000  0.7500000000000000  0.9978538300000001   0.9198369800000000  0.2500000000000000  0.0021461700000000   0.5484357799999999  0.2500000000000000  0.1292046800000000   0.0484357800000000  0.2500000000000000  0.3707953200000000   0.4198369800000000  0.2500000000000000  0.4978538300000000vasp-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     6     3 0.000 0.000 0.000