# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/18a948b7-d563-4b50-898d-965e4dcfb0b9/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 CaAl2Si2(H2O5)2 / Pna2_1 (33) / materials id 24603](https://mdr.nims.go.jp/datasets/7ff87d73-deb6-4105-a02e-862255ca5e6d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   4</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 H O Al Si Ca   1.0    13.0031096399999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.7482357600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8830485100000001 H O Al Si Ca  16  40   8   8   4Direct   0.8889059600000000  0.8385905499999999  0.2764101100000000   0.1110940400000000  0.1614094500000000  0.7764101100000000   0.3889059600000000  0.6614094500000001  0.2764101100000000   0.6110940400000000  0.3385905500000000  0.7764101100000000   0.5205702800000001  0.7776662000000000  0.2507638200000000   0.4794297200000000  0.2223338000000000  0.7507638200000000   0.0205702800000000  0.7223338000000000  0.2507638200000000   0.9794297199999999  0.2776662000000000  0.7507638200000000   0.7740839100000000  0.9464090900000000  0.1706468300000000   0.2259160900000000  0.0535909100000000  0.6706468300000000   0.2740839100000000  0.5535909100000000  0.1706468300000000   0.7259160900000000  0.4464090900000000  0.6706468300000000   0.6667265700000000  0.8741799200000000  0.2568931500000000   0.3332734300000000  0.1258200800000000  0.7568931500000000   0.1667265700000000  0.6258200800000000  0.2568931500000000   0.8332734300000000  0.3741799200000000  0.7568931500000000   0.6268285000000000  0.6119753600000000  0.5308285500000001   0.2537859900000000  0.1398302300000000  0.7588403300000000   0.9596342600000000  0.8772548900000000  0.2606880200000000   0.7537859900000000  0.3601697700000000  0.7588403300000000   0.7511310000000000  0.8022072900000000  0.7571216600000000   0.2488690000000000  0.1977927100000000  0.2571216600000000   0.2511310000000000  0.6977927100000000  0.7571216600000000   0.7488690000000000  0.3022072900000000  0.2571216600000000   0.8731715000000000  0.1119753600000000  0.0308285500000000   0.1268285000000000  0.8880246400000000  0.5308285500000001   0.3731715000000000  0.3880246400000000  0.0308285500000000   0.7462140100000000  0.8601697699999999  0.2588403300000000   0.6197656899999999  0.1248358000000000  0.0190859100000000   0.3802343100000000  0.8751641999999999  0.5190859100000000   0.1197656900000000  0.3751642000000000  0.0190859100000000   0.8802343100000000  0.6248358000000001  0.5190859100000000   0.1151517800000000  0.3719785800000000  0.4775164900000000   0.8848482200000000  0.6280214200000001  0.9775164900000000   0.6151517799999999  0.1280214200000000  0.4775164900000000   0.3848482200000000  0.8719785799999999  0.9775164900000000   0.3825134100000000  0.3752810000000000  0.4806945900000000   0.6174865899999999  0.6247190000000000  0.9806945900000000   0.8825134100000001  0.1247190000000000  0.4806945900000000   0.1174865900000000  0.8752810000000000  0.9806945900000000   0.9391082900000000  0.8856682600000000  0.7477578100000000   0.0608917100000000  0.1143317400000000  0.2477578100000000   0.4391082900000000  0.6143317400000000  0.7477578100000000   0.5608917099999999  0.3856682600000000  0.2477578100000000   0.5638430300000000  0.8832164600000000  0.7437423300000000   0.4361569700000000  0.1167835400000000  0.2437423300000000   0.0638430300000000  0.6167835400000000  0.7437423300000000   0.9361569700000000  0.3832164600000000  0.2437423300000000   0.9495637800000000  0.3854713900000000  0.7506534100000000   0.0504362200000000  0.6145286100000000  0.2506534100000000   0.4495637800000000  0.1145286100000000  0.7506534100000000   0.5504362199999999  0.8854713900000000  0.2506534100000000   0.5403657399999999  0.3772548900000000  0.7606880200000000   0.4596342600000000  0.6227451100000000  0.2606880200000000   0.0403657400000000  0.1227451100000000  0.7606880200000000   0.2462140100000000  0.6398302300000001  0.2588403300000000   0.4987997200000000  0.0007587600000000  0.4980036800000000   0.9978513500000000  0.9963802400000000  0.0044217900000000   0.0021486500000000  0.0036197600000000  0.5044217900000000   0.4978513500000000  0.5036197600000001  0.0044217900000000   0.5021486500000000  0.4963802400000000  0.5044217900000000   0.5012002800000002  0.9992412400000000  0.9980036799999999   0.0012002800000000  0.5007587600000001  0.9980036799999999   0.9987997199999999  0.4992412400000000  0.4980036800000000   0.8658957700000001  0.2256103600000000  0.2516951000000000   0.1313287400000000  0.2718632700000000  0.2478699100000000   0.8686712599999999  0.7281367300000000  0.7478699100000000   0.3686712600000000  0.7718632700000000  0.7478699100000000   0.6313287400000001  0.2281367300000000  0.2478699100000000   0.6341042299999999  0.7256103600000000  0.7516951000000001   0.1341042300000000  0.7743896400000000  0.7516951000000001   0.3658957700000000  0.2743896400000000  0.2516951000000000   0.7522721700000000  0.5831886399999999  0.2337664600000000   0.2477278300000000  0.4168113600000000  0.7337664600000000   0.2522721700000000  0.9168113600000000  0.2337664600000000   0.7477278300000000  0.0831886400000000  0.7337664600000000vasp-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