# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/03532292-e8d0-4c15-8651-12dbd1e6b00e/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 AsHPb4(ClO)4 / P2_1/c (14) / materials id 707734](https://mdr.nims.go.jp/datasets/5b7bd796-3bc1-4d9b-96f8-f4b7f2bebf67)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>   8</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  32</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  32</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</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 As H Pb Cl O   1.0    13.6979861199999995    0.0000000000000000    0.0101908300000000     0.0000000000000000    7.8665185400000004    0.0000000000000000    -2.3346593400000000    0.0000000000000000   10.4130723399999994 As H Pb Cl O   4   4  16  16  16Direct   0.3001656700000000  0.4481524000000000  0.8440726700000000   0.6998343300000001  0.9481524000000000  0.6559273299999999   0.6998343300000001  0.5518476000000000  0.1559273300000000   0.3001656700000000  0.0518476000000000  0.3440726700000000   0.7024876900000000  0.2460825600000000  0.8009366400000000   0.2975123100000000  0.7460825600000001  0.6990633600000000   0.2975123100000000  0.7539174399999999  0.1990633600000000   0.7024876900000000  0.2539174400000000  0.3009366400000000   0.0856243000000000  0.2833874600000000  0.3656260700000000   0.9143757000000000  0.7833874600000000  0.1343739300000000   0.9143757000000000  0.7166125400000001  0.6343739300000000   0.0856243000000000  0.2166125400000000  0.8656260700000000   0.3118960400000000  0.4037069000000000  0.1527864200000000   0.6881039600000001  0.9037069000000000  0.3472135800000000   0.6881039600000001  0.5962931000000000  0.8472135800000000   0.3118960400000000  0.0962931000000000  0.6527864200000000   0.5550206400000000  0.2585112200000000  0.9812125200000000   0.4449793600000000  0.7585112200000000  0.5187874800000001   0.4449793600000000  0.7414887800000001  0.0187874800000000   0.5550206400000000  0.2414887800000000  0.4812125200000000   0.8352390100000000  0.2575352800000000  0.0546724500000000   0.1647609900000000  0.7575352800000000  0.4453275500000000   0.1647609900000000  0.7424647200000001  0.9453275500000000   0.8352390100000000  0.2424647200000000  0.5546724500000000   0.7161556200000000  0.9464054600000000  0.0603363700000000   0.2838443800000000  0.4464054600000000  0.4396636300000000   0.2838443800000000  0.0535945400000000  0.9396636300000000   0.7161556200000000  0.5535945400000000  0.5603363699999999   0.5025022400000000  0.5593094300000000  0.2785498700000000   0.4974977600000000  0.0593094300000000  0.2214501300000000   0.4974977600000000  0.4406905700000000  0.7214501300000000   0.5025022400000000  0.9406905700000000  0.7785498700000000   0.9177574700000000  0.0655651400000000  0.3441069600000000   0.0822425300000000  0.5655651400000000  0.1558930400000000   0.0822425300000000  0.9344348600000000  0.6558930400000000   0.9177574700000000  0.4344348600000000  0.8441069600000000   0.0911147300000000  0.3970127900000000  0.6252307699999999   0.9088852700000000  0.8970127900000000  0.8747692300000001   0.9088852700000000  0.6029872100000000  0.3747692300000000   0.0911147300000000  0.1029872100000000  0.1252307700000000   0.1993103800000000  0.4379567200000000  0.9333619700000000   0.8006896200000000  0.9379567200000000  0.5666380300000000   0.8006896200000000  0.5620432799999999  0.0666380300000000   0.1993103800000000  0.0620432800000000  0.4333619700000000   0.3992442500000000  0.4411166200000000  0.9866440400000001   0.6007557500000000  0.9411166200000000  0.5133559599999999   0.6007557500000000  0.5588833799999999  0.0133559600000000   0.3992442500000000  0.0588833800000000  0.4866440400000000   0.2969264800000000  0.6740729900000000  0.8368691900000000   0.7030735200000000  0.1740729900000000  0.6631308100000000   0.7030735200000000  0.3259270100000000  0.1631308100000000   0.2969264800000000  0.8259270100000000  0.3368691900000000   0.7015911500000001  0.3043812600000000  0.8868725200000001   0.2984088500000000  0.8043812600000000  0.6131274799999999   0.2984088500000000  0.6956187400000000  0.1131274800000000   0.7015911500000001  0.1956187400000000  0.3868725200000000vasp-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     1     2     2 0.000 0.000 0.000