# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/60baee3b-7ea2-494a-ba81-07de14b9fbc5/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 Ca6Si2H6O13 / P-3 (147) / materials id 697022](https://mdr.nims.go.jp/datasets/0d288215-72aa-4ac4-9417-a4b1a3e87c87)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  52</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 Si H O   1.0     9.9412276399999993    0.0000000000000000    0.0000000000000000    -4.9706138099999997    8.6093556800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4301222899999999 Ca Si H O  12   4  12  26Direct   0.6681368500000000  0.6282036500000000  0.1219615300000000   0.3717963500000000  0.0399331800000000  0.1219615300000000   0.6636289000000000  0.6163470099999999  0.6289038800000000   0.3836529900000000  0.0472818800000000  0.6289038800000000   0.0472818800000000  0.6636289000000000  0.3710961200000000   0.0399331800000000  0.6681368500000000  0.8780384700000000   0.9527181200000000  0.3363711000000000  0.6289038800000000   0.9600668200000000  0.3318631500000000  0.1219615300000000   0.3318631500000000  0.3717963500000000  0.8780384700000000   0.6163470099999999  0.9527181200000000  0.3710961200000000   0.3363711000000000  0.3836529900000000  0.3710961200000000   0.6282036500000000  0.9600668200000000  0.8780384700000000   0.6666666700000000  0.3333333300000000  0.4008782800000000   0.6666666700000000  0.3333333300000000  0.8457752400000000   0.3333333300000000  0.6666666700000000  0.5991217200000001   0.3333333300000000  0.6666666700000000  0.1542247600000000   0.1569255200000000  0.1668276900000000  0.1303233700000000   0.1767443300000000  0.1810534600000000  0.6193591600000000   0.0043091400000000  0.8232556700000000  0.6193591600000000   0.0099021800000000  0.8430744800000000  0.1303233700000000   0.1668276900000000  0.0099021800000000  0.8696766300000001   0.1810534600000000  0.0043091400000000  0.3806408400000000   0.8331723100000000  0.9900978200000000  0.1303233700000000   0.8189465400000000  0.9956908600000000  0.6193591600000000   0.9900978200000000  0.1569255200000000  0.8696766300000001   0.9956908600000000  0.1767443300000000  0.3806408400000000   0.8232556700000000  0.8189465400000000  0.3806408400000000   0.8430744800000000  0.8331723100000000  0.8696766300000001   0.2679865900000000  0.2020293200000000  0.1327182900000000   0.2873686800000000  0.2132773400000000  0.6171662000000000   0.5956954800000001  0.4455515500000000  0.3503894500000000   0.5978753800000001  0.4467515700000000  0.8969427700000000   0.5532484300000000  0.1511238200000000  0.8969427700000000   0.5544484500000000  0.1501439300000000  0.3503894500000000   0.6666666700000000  0.3333333300000000  0.6234775000000000   0.9259086400000001  0.7126313200000001  0.6171662000000000   0.9340427200000000  0.7320134100000000  0.1327182900000000   0.8498560700000000  0.4043045200000000  0.3503894500000000   0.8488761800000000  0.4021246200000000  0.8969427700000000   0.7867226600000000  0.0740913600000000  0.6171662000000000   0.2020293200000000  0.9340427200000000  0.8672817100000000   0.2132773400000000  0.9259086400000001  0.3828338000000000   0.7979706799999999  0.0659572800000000  0.1327182900000000   0.1501439300000000  0.5956954800000001  0.6496105500000000   0.1511238200000000  0.5978753800000001  0.1030572300000000   0.0740913600000000  0.2873686800000000  0.3828338000000000   0.0659572800000000  0.2679865900000000  0.8672817100000000   0.3333333300000000  0.6666666700000000  0.3765225000000000   0.4467515700000000  0.8488761800000000  0.1030572300000000   0.4455515500000000  0.8498560700000000  0.6496105500000000   0.4043045200000000  0.5544484500000000  0.6496105500000000   0.4021246200000000  0.5532484300000000  0.1030572300000000   0.7126313200000001  0.7867226600000000  0.3828338000000000   0.7320134100000000  0.7979706799999999  0.8672817100000000vasp-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