# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a102375e-7a4a-422c-8ac9-59c379245dd4/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 KAl2P2H5O11 / P2_1/c (14) / materials id 541870](https://mdr.nims.go.jp/datasets/7676be5c-a819-4aee-8035-35874c8b5101)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  44</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  20</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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 K Al P O H   1.0     9.5146418199999996    0.0000000000000000   -0.0504149600000000     0.0000000000000000    9.3794413999999993    0.0000000000000000    -7.3654389000000000    0.0000000000000000    9.2684316300000003 K Al P O H   4   8   8  44  20Direct   0.6181430900000000  0.8070183600000000  0.1017784700000000   0.3818569100000000  0.3070183600000000  0.3982215300000000   0.3818569100000000  0.1929816400000000  0.8982215300000000   0.6181430900000000  0.6929816400000000  0.6017784700000000   0.0218126000000000  0.4511340200000000  0.6285588900000000   0.9781874000000000  0.9511340200000000  0.8714411100000000   0.9781874000000000  0.5488659800000000  0.3714411100000000   0.0218126000000000  0.0488659800000000  0.1285588900000000   0.2867932900000000  0.7775569400000000  0.6909025900000000   0.7132067100000000  0.2775569400000000  0.8090974100000000   0.7132067100000000  0.2224430600000000  0.3090974100000000   0.2867932900000000  0.7224430600000000  0.1909025900000000   0.6466754400000000  0.9753128500000000  0.8527217000000000   0.3533245600000000  0.4753128500000000  0.6472783000000000   0.3533245600000000  0.0246871500000000  0.1472783000000000   0.6466754400000000  0.5246871500000000  0.3527217000000000   0.1590192800000000  0.8195009400000000  0.3705060300000000   0.8409807200000000  0.3195009400000000  0.1294939700000000   0.8409807200000000  0.1804990600000000  0.6294939700000000   0.1590192800000000  0.6804990600000000  0.8705060300000000   0.7429593800000001  0.9096490300000000  0.7977340300000000   0.2570406200000000  0.4096490300000000  0.7022659700000000   0.2570406200000000  0.0903509700000000  0.2022659700000000   0.7429593800000001  0.5903509700000000  0.2977340300000000   0.4952908500000000  0.8820174000000000  0.8213976700000000   0.5047091500000001  0.3820174000000000  0.6786023299999999   0.5047091500000001  0.1179826000000000  0.1786023300000000   0.4952908500000000  0.6179825999999999  0.3213976700000000   0.7807778100000000  0.9959735500000000  0.0197122700000000   0.2192221900000000  0.4959735500000000  0.4802877300000000   0.2192221900000000  0.0040264500000000  0.9802877300000000   0.7807778100000000  0.5040264500000000  0.5197122700000000   0.4326276000000000  0.6225125600000000  0.7220859600000000   0.5673724000000000  0.1225125600000000  0.7779140400000000   0.5673724000000000  0.3774874400000000  0.2779140400000000   0.4326276000000000  0.8774874400000000  0.2220859600000000   0.2849965500000000  0.7686219900000000  0.3402321300000000   0.7150034500000000  0.2686219900000000  0.1597678700000000   0.7150034500000000  0.2313780100000000  0.6597678700000000   0.2849965500000000  0.7313780100000000  0.8402321300000000   0.0838247200000000  0.9708447800000000  0.3013822200000000   0.9161752800000000  0.4708447800000000  0.1986177800000000   0.9161752800000000  0.0291552200000000  0.6986177800000000   0.0838247200000000  0.5291552200000000  0.8013822200000000   0.9945888400000000  0.7220352200000000  0.3051385500000000   0.0054111600000000  0.2220352200000000  0.1948614500000000   0.0054111600000000  0.2779647800000000  0.6948614500000000   0.9945888400000000  0.7779647800000000  0.8051385500000000   0.2697628300000000  0.8348500200000000  0.5341770100000001   0.7302371700000000  0.3348500200000000  0.9658229900000000   0.7302371700000000  0.1651499800000000  0.4658229900000000   0.2697628300000000  0.6651499800000000  0.0341770100000000   0.0544986200000000  0.6391876200000000  0.5585276600000000   0.9455013799999999  0.1391876200000000  0.9414723400000000   0.9455013799999999  0.3608123800000000  0.4414723400000000   0.0544986200000000  0.8608123800000000  0.0585276600000000   0.1450638300000000  0.9438694399999999  0.6524730599999999   0.8549361700000000  0.4438694400000000  0.8475269400000001   0.8549361700000000  0.0561305600000000  0.3475269400000000   0.1450638300000000  0.5561305599999999  0.1524730600000000   0.7807191400000000  0.8546693599999999  0.4580478100000000   0.2192808600000000  0.3546693600000000  0.0419521900000000   0.2192808600000000  0.1453306400000000  0.5419521899999999   0.7807191400000000  0.6453306400000001  0.9580478100000001   0.9512047600000000  0.7037393500000000  0.5244279100000000   0.0487952400000000  0.2037393500000000  0.9755720900000000   0.0487952400000000  0.2962606500000000  0.4755720900000000   0.9512047600000000  0.7962606500000000  0.0244279100000000   0.1576119400000000  0.0260909100000000  0.6029803200000000   0.8423880600000000  0.5260909100000000  0.8970196800000000   0.8423880600000000  0.9739090900000000  0.3970196800000000   0.1576119400000000  0.4739090900000000  0.1029803200000000   0.0707430000000000  0.9712367400000000  0.6823979300000000   0.9292570000000000  0.4712367400000000  0.8176020700000000   0.9292570000000000  0.0287632600000000  0.3176020700000000   0.0707430000000000  0.5287632600000001  0.1823979300000000   0.8075243100000000  0.9128950000000000  0.5396948800000000   0.1924756900000000  0.4128950000000000  0.9603051200000000   0.1924756900000000  0.0871050000000000  0.4603051200000000   0.8075243100000000  0.5871050000000000  0.0396948800000000   0.6465972000000000  0.8590054200000000  0.3773739000000000   0.3534028000000000  0.3590054200000000  0.1226261000000000   0.3534028000000000  0.1409945800000000  0.6226261000000000   0.6465972000000000  0.6409945800000000  0.8773739000000000vasp-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     3     2     2 0.000 0.000 0.000