# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/22d2d5c1-3054-4a0a-8085-359d67301e74/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 CsAl3(P3O10)2 / Aea2 (41) / materials id 558602](https://mdr.nims.go.jp/datasets/72e9e992-3253-4970-989d-3ae6a375c853)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  80</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 Al P O   1.0    12.2501989099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.3659224900000009    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0723839799999997 Cs Al P O   4  12  24  80Direct   0.0000000000000000  0.5000000000000000  0.5003953500000000   0.5000000000000000  0.5000000000000000  0.0003953500000000   0.0000000000000000  0.0000000000000000  0.0003953500000000   0.5000000000000000  0.0000000000000000  0.5003953500000000   0.7206607500000000  0.7717123400000000  0.0493388100000000   0.5000000000000000  0.5000000000000000  0.3793298100000000   0.2206607500000000  0.7282876600000000  0.0493388100000000   0.0000000000000000  0.5000000000000000  0.8793298100000000   0.7793392500000000  0.2717123400000000  0.0493388100000000   0.2793392500000000  0.2282876600000000  0.0493388100000000   0.7206607500000000  0.2717123400000000  0.5493388100000001   0.5000000000000000  0.0000000000000000  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0.2989234200000000  0.3150298600000000  0.9014051500000000   0.4269362800000000  0.3526496500000000  0.7152092999999999   0.2244527200000000  0.3438773900000000  0.6619963799999999   0.7400041399999999  0.8512646600000000  0.2005349200000000   0.8040734200000000  0.0158992600000000  0.7989968700000000   0.7010765800000001  0.1849701400000000  0.4014051500000000   0.3040734200000000  0.9841007400000000  0.2989968700000000   0.2599958600000000  0.1487353400000000  0.2005349200000000   0.5706165400000001  0.2713908600000000  0.5752366300000000   0.6959265800000001  0.0158992600000000  0.2989968700000000   0.2755472800000000  0.8438773900000001  0.6619963799999999   0.4293834600000000  0.7286091400000000  0.5752366300000000   0.7989234199999999  0.6849701400000000  0.4014051500000000   0.2798457700000000  0.6128786399999999  0.4446586400000000   0.6263442900000000  0.7659524400000000  0.5293710700000001   0.9293834599999999  0.7713908600000000  0.5752366300000000   0.2400041400000000  0.1487353400000000  0.7005349199999999   0.5730637199999999  0.1473503500000000  0.2152093000000000   0.1263442900000000  0.7340475600000000  0.5293710700000001   0.5516083899999999  0.5951471500000001  0.4770336800000000   0.7755472800000001  0.1561226100000000  0.1619963800000000   0.7201542300000000  0.3871213600000000  0.4446586400000000   0.2201542300000000  0.1128786400000000  0.4446586400000000   0.7798457700000000  0.8871213600000000  0.4446586400000000   0.1959265800000000  0.9841007400000000  0.7989968700000000   0.0730637200000000  0.8526496500000000  0.7152092999999999   0.0516083900000000  0.9048528500000000  0.4770336800000000   0.3736557100000000  0.2340475600000000  0.5293710700000001   0.1050952100000000  0.0344148300000000  0.2683392800000000   0.3949047900000000  0.0344148300000000  0.7683392800000000   0.9483916100000001  0.0951471500000000  0.4770336800000000   0.6050952100000000  0.9655851700000000  0.7683392800000000   0.7244527199999999  0.1561226100000000  0.6619963799999999   0.2010765800000000  0.3150298600000000  0.4014051500000000   0.9269362800000001  0.1473503500000000  0.7152092999999999   0.4483916100000000  0.4048528500000000  0.4770336800000000   0.8736557100000000  0.2659524400000000  0.5293710700000001   0.0706165400000000  0.2286091400000000  0.5752366300000000   0.7599958600000000  0.8512646600000000  0.7005349199999999   0.8949047900000000  0.9655851700000000  0.2683392800000000   0.2989234200000000  0.8150298600000000  0.4014051500000000   0.4269362800000000  0.8526496500000000  0.2152093000000000   0.2244527200000000  0.8438773900000001  0.1619963800000000vasp-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     1     2 0.000 0.000 0.000