# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/72d1459a-6084-41b7-952b-cacd79a0f330/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 CsAs3O8 / C2/c (15) / materials id 554229](https://mdr.nims.go.jp/datasets/d35206cd-7f6c-48cb-b3fb-0ff54aaeea76)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  24</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 Cs As O   1.0     8.5673584199999997    0.0000000000000000    0.0073804500000000     0.0000000000000000   11.7635473000000008    0.0000000000000000    -2.9522652100000002    0.0000000000000000    7.0651374799999997 Cs As O   4  12  32Direct   0.5000000000000000  0.0787853300000000  0.7500000000000000   0.5000000000000000  0.9212146700000000  0.2500000000000000   0.0000000000000000  0.5787853300000000  0.7500000000000000   0.0000000000000000  0.4212146700000000  0.2500000000000000   0.6220585400000000  0.6730297599999999  0.9282396300000000   0.3779414600000000  0.6730297599999999  0.5717603700000000   0.5000000000000000  0.4313806900000000  0.7500000000000000   0.6220585400000000  0.3269702400000000  0.4282396300000000   0.3779414600000000  0.3269702400000000  0.0717603700000000   0.5000000000000000  0.5686193100000000  0.2500000000000000   0.1220585400000000  0.1730297600000000  0.9282396300000000   0.8779414600000000  0.1730297600000000  0.5717603700000000   0.0000000000000000  0.9313806900000000  0.7500000000000000   0.1220585400000000  0.8269702400000000  0.4282396300000000   0.8779414600000000  0.8269702400000000  0.0717603700000000   0.0000000000000000  0.0686193100000000  0.2500000000000000   0.3506370600000000  0.8271503300000000  0.5294570800000000   0.8581952800000000  0.0095478200000000  0.5713506500000001   0.8581952800000000  0.9904521800000000  0.0713506500000000   0.6128664300000000  0.3407482000000000  0.6709749199999999   0.6493629400000001  0.1728496700000000  0.4705429200000000   0.1418047200000000  0.0095478200000000  0.9286493500000000   0.6128664300000000  0.6592518000000001  0.1709749200000000   0.3950624500000000  0.6750040600000000  0.8199613900000000   0.3506370600000000  0.1728496700000000  0.0294570800000000   0.3871335700000000  0.6592518000000001  0.3290250800000000   0.3871335700000000  0.3407482000000000  0.8290250800000000   0.6049375500000000  0.3249959400000000  0.1800386100000000   0.1418047200000000  0.9904521800000000  0.4286493500000000   0.3950624500000000  0.3249959400000000  0.3199613900000000   0.6049375500000000  0.6750040600000000  0.6800386100000000   0.6493629400000001  0.8271503300000000  0.9705429200000000   0.8506370599999999  0.3271503300000000  0.5294570800000000   0.3581952800000000  0.5095478200000000  0.5713506500000001   0.3581952800000000  0.4904521800000000  0.0713506500000000   0.1128664300000000  0.8407481999999999  0.6709749199999999   0.1493629400000000  0.6728496700000000  0.4705429200000000   0.6418047200000000  0.5095478200000000  0.9286493500000000   0.1128664300000000  0.1592518000000000  0.1709749200000000   0.8950624500000000  0.1750040600000000  0.8199613900000000   0.8506370599999999  0.6728496700000000  0.0294570800000000   0.8871335700000000  0.1592518000000000  0.3290250800000000   0.8871335700000000  0.8407481999999999  0.8290250800000000   0.1049375500000000  0.8249959400000000  0.1800386100000000   0.6418047200000000  0.4904521800000000  0.4286493500000000   0.8950624500000000  0.8249959400000000  0.3199613900000000   0.1049375500000000  0.1750040600000000  0.6800386100000000   0.1493629400000000  0.3271503300000000  0.9705429200000000vasp-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