# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c38629cd-0d81-43c1-bbcc-4bf7aeaccae5/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 Sr5As3ClO12 / P6_3/m (176) / materials id 559965](https://mdr.nims.go.jp/datasets/a08aa18d-6319-4cb6-9a1c-f8511a765326)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  12</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>   4</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/POSCAR-unitcell Sr As Cl O   1.0    10.1949937700000000    0.0000000000000000    0.0000000000000000    -5.0974969000000003    8.8291236000000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2346059299999999 Sr As Cl O  10   6   2  24Direct   0.6666666700000000  0.3333333300000000  0.0021519900000000   0.9989334600000001  0.2504459600000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.4978480100000000   0.7495540400000000  0.7484874900000000  0.7500000000000000   0.2515125100000000  0.0010665400000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.9978480100000000   0.3333333300000000  0.6666666700000000  0.5021519900000000   0.7484874900000000  0.9989334600000001  0.2500000000000000   0.0010665400000000  0.7495540400000000  0.2500000000000000   0.2504459600000000  0.2515125100000000  0.2500000000000000   0.6257072200000000  0.0329229100000000  0.7500000000000000   0.3742927800000000  0.9670770900000000  0.2500000000000000   0.9670770900000000  0.5927843300000000  0.7500000000000000   0.5927843300000000  0.6257072200000000  0.2500000000000000   0.0329229100000000  0.4072156700000000  0.2500000000000000   0.4072156700000000  0.3742927800000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.4896205700000000  0.1572699300000000  0.2500000000000000   0.6004461900000000  0.4721036400000000  0.7500000000000000   0.7410521200000000  0.0956512400000000  0.9374509400000000   0.1283425400000000  0.6004461900000000  0.2500000000000000   0.6676493600000000  0.5103794300000000  0.2500000000000000   0.6454008900000000  0.7410521200000000  0.0625490600000000   0.5278963600000000  0.1283425400000000  0.7500000000000000   0.0956512400000000  0.3545991100000000  0.0625490600000000   0.5103794300000000  0.8427300700000000  0.7500000000000000   0.8716574600000000  0.3995538100000000  0.7500000000000000   0.3545991100000000  0.2589478800000000  0.9374509400000000   0.6454008900000000  0.7410521200000000  0.4374509400000000   0.2589478800000000  0.9043487600000000  0.4374509400000000   0.3545991100000000  0.2589478800000000  0.5625490600000000   0.0956512400000000  0.3545991100000000  0.4374509400000000   0.3995538100000000  0.5278963600000000  0.2500000000000000   0.9043487600000000  0.6454008900000000  0.5625490600000000   0.8427300700000000  0.3323506400000000  0.2500000000000000   0.9043487600000000  0.6454008900000000  0.9374509400000000   0.3323506400000000  0.4896205700000000  0.7500000000000000   0.7410521200000000  0.0956512400000000  0.5625490600000000   0.1572699300000000  0.6676493600000000  0.7500000000000000   0.2589478800000000  0.9043487600000000  0.0625490600000000   0.4721036400000000  0.8716574600000000  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     2     3 0.000 0.000 0.000