# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7ba723ce-1c0a-427f-948d-18eb27e9b0ef/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 / Cmcm (63) / materials id 733653](https://mdr.nims.go.jp/datasets/a760095f-4471-49a3-91f0-870a7cd85da2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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>  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>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 Ca Al Si H O   1.0     5.8207120500000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8257507299999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.1136193300000006 Ca Al Si H O   4   8   8  16  40Direct   0.0000000000000000  0.3357774700000000  0.2500000000000000   0.0000000000000000  0.6642225300000000  0.7500000000000000   0.5000000000000000  0.8357774700000000  0.2500000000000000   0.5000000000000000  0.1642225300000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.9824879500000000  0.3675580300000000   0.0000000000000000  0.0175120500000000  0.6324419700000000   0.0000000000000000  0.9824879500000000  0.1324419700000000   0.0000000000000000  0.0175120500000000  0.8675580300000000   0.5000000000000000  0.4824879500000000  0.3675580300000000   0.5000000000000000  0.5175120500000000  0.6324419700000000   0.5000000000000000  0.4824879500000000  0.1324419700000000   0.5000000000000000  0.5175120500000000  0.8675580300000000   0.0000000000000000  0.6608514999999999  0.3140465800000000   0.0000000000000000  0.3391485000000000  0.6859534199999999   0.0000000000000000  0.6608514999999999  0.1859534200000000   0.0000000000000000  0.3391485000000000  0.8140465800000000   0.0000000000000000  0.5317774600000000  0.4347592400000000   0.0000000000000000  0.4682225400000000  0.5652407600000000   0.0000000000000000  0.5317774600000000  0.0652407600000000   0.0000000000000000  0.4682225400000000  0.9347592400000000   0.5000000000000000  0.1608515000000000  0.3140465800000000   0.5000000000000000  0.8391485000000000  0.6859534199999999   0.5000000000000000  0.1608515000000000  0.1859534200000000   0.5000000000000000  0.8391485000000000  0.8140465800000000   0.5000000000000000  0.0317774600000000  0.4347592400000000   0.5000000000000000  0.9682225400000000  0.5652407600000000   0.5000000000000000  0.0317774600000000  0.0652407600000000   0.5000000000000000  0.9682225400000000  0.9347592400000000   0.0000000000000000  0.0520169700000000  0.2500000000000000   0.0000000000000000  0.9479830299999999  0.7500000000000000   0.7320240800000000  0.3819363300000000  0.3844512300000000   0.7320240800000000  0.6180636700000000  0.6155487700000000   0.7320240800000000  0.3819363300000000  0.1155487700000000   0.7320240800000000  0.6180636700000000  0.8844512300000000   0.2679759200000000  0.6180636700000000  0.6155487700000000   0.2679759200000000  0.3819363300000000  0.3844512300000000   0.2679759200000000  0.6180636700000000  0.8844512300000000   0.2679759200000000  0.3819363300000000  0.1155487700000000   0.0000000000000000  0.1401079900000000  0.4359827600000000   0.0000000000000000  0.8598920100000000  0.5640172400000000   0.0000000000000000  0.1401079900000000  0.0640172400000000   0.0000000000000000  0.8598920100000000  0.9359827600000000   0.0000000000000000  0.6420573500000000  0.4461590700000000   0.0000000000000000  0.3579426500000000  0.5538409300000000   0.0000000000000000  0.6420573500000000  0.0538409300000000   0.0000000000000000  0.3579426500000000  0.9461590700000000   0.0000000000000000  0.6009138700000001  0.2500000000000000   0.0000000000000000  0.3990861300000000  0.7500000000000000   0.5000000000000000  0.5520169699999999  0.2500000000000000   0.5000000000000000  0.4479830300000000  0.7500000000000000   0.2320240800000000  0.8819363300000000  0.3844512300000000   0.2320240800000000  0.1180636700000000  0.6155487700000000   0.2320240800000000  0.8819363300000000  0.1155487700000000   0.2320240800000000  0.1180636700000000  0.8844512300000000   0.7679759200000000  0.1180636700000000  0.6155487700000000   0.7679759200000000  0.8819363300000000  0.3844512300000000   0.7679759200000000  0.1180636700000000  0.8844512300000000   0.7679759200000000  0.8819363300000000  0.1155487700000000   0.5000000000000000  0.6401079900000000  0.4359827600000000   0.5000000000000000  0.3598920100000000  0.5640172400000000   0.5000000000000000  0.6401079900000000  0.0640172400000000   0.5000000000000000  0.3598920100000000  0.9359827600000000   0.5000000000000000  0.1420573500000000  0.4461590700000000   0.5000000000000000  0.8579426500000000  0.5538409300000000   0.5000000000000000  0.1420573500000000  0.0538409300000000   0.5000000000000000  0.8579426500000000  0.9461590700000000   0.5000000000000000  0.1009138700000000  0.2500000000000000   0.5000000000000000  0.8990861300000000  0.7500000000000000vasp-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