# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/98a57796-8963-41a3-91a7-1f365215eddf/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 Zn3P2H2O9 / P2_1/c (14) / materials id 554552](https://mdr.nims.go.jp/datasets/3bb8fe45-5db4-4e17-93e1-c50c94deb558)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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>  72</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 Zn P H O   1.0     8.6949918099999994    0.0000000000000000   -0.0263417200000000     0.0000000000000000    4.8678040400000002    0.0000000000000000    -1.5655829800000001    0.0000000000000000   16.6937448099999983 Zn P H O  12   8   8  36Direct   0.0777371200000000  0.0105857300000000  0.1796116800000000   0.4320979100000000  0.2944831400000000  0.1527527000000000   0.6703251000000000  0.7031880699999999  0.0567066700000000   0.9222628800000000  0.5105857300000001  0.3203883200000000   0.6703251000000000  0.7968119300000001  0.5567066700000001   0.3296749000000000  0.2968119300000000  0.9432933300000000   0.5679020900000000  0.7055168600000000  0.8472473000000000   0.0777371200000000  0.4894142700000000  0.6796116800000001   0.9222628800000000  0.9894142700000000  0.8203883199999999   0.5679020900000000  0.7944831400000000  0.3472473000000000   0.4320979100000000  0.2055168600000000  0.6527527000000000   0.3296749000000000  0.2031880700000000  0.4432933300000000   0.6867505400000000  0.2106677500000000  0.9455319500000000   0.7622361700000000  0.9954444000000000  0.2180862400000000   0.2377638300000000  0.0045556000000000  0.7819137600000000   0.3132494600000000  0.7106677500000000  0.5544680500000000   0.3132494600000000  0.7893322500000000  0.0544680500000000   0.6867505400000000  0.2893322500000000  0.4455319500000000   0.2377638300000000  0.4954444000000000  0.2819137600000000   0.7622361700000000  0.5045556000000000  0.7180862400000000   0.9273824900000001  0.9573580600000000  0.4056177500000000   0.0850229300000000  0.7903994000000000  0.4331548400000000   0.0850229300000000  0.7096006000000000  0.9331548400000000   0.9149770699999999  0.2096006000000000  0.5668451600000000   0.9273824900000001  0.5426419400000000  0.9056177500000000   0.0726175100000000  0.0426419400000000  0.5943822500000000   0.9149770699999999  0.2903994000000000  0.0668451600000000   0.0726175100000000  0.4573580600000000  0.0943822500000000   0.0272160600000000  0.2702807500000000  0.0845180400000000   0.2583483000000000  0.2667005700000000  0.2171869500000000   0.8046532700000000  0.6496919900000000  0.6409548000000000   0.7416517000000000  0.7667005700000000  0.2828130500000000   0.6134100499999999  0.3377192500000000  0.7103029000000001   0.8046532700000000  0.8503080100000000  0.1409548000000000   0.8190418200000000  0.2508103500000000  0.3938290400000000   0.0939117800000000  0.8243724800000000  0.7565645900000000   0.1953467300000000  0.1496919900000000  0.8590452000000000   0.3598600900000000  0.0990589800000000  0.0474385000000000   0.1809581800000000  0.7491896499999999  0.6061709600000000   0.5377751700000000  0.1431177600000000  0.4044423200000000   0.0272160600000000  0.2297192500000000  0.5845180400000001   0.5377751700000000  0.3568822400000000  0.9044423200000000   0.7249970800000001  0.3286122500000000  0.0303921100000000   0.6134100499999999  0.1622807500000000  0.2103029000000000   0.3598600900000000  0.4009410200000000  0.5474385000000002   0.1953467300000000  0.3503080100000000  0.3590452000000000   0.1809581800000000  0.7508103500000000  0.1061709600000000   0.6401399100000000  0.9009410200000000  0.9525614999999999   0.0939117800000000  0.6756275199999999  0.2565645900000000   0.8190418200000000  0.2491896500000000  0.8938290400000000   0.7249970800000001  0.1713877500000000  0.5303921100000000   0.7416517000000000  0.7332994300000000  0.7828130500000000   0.2583483000000000  0.2332994300000000  0.7171869500000000   0.9060882200000000  0.3243724800000000  0.7434354100000000   0.9060882200000000  0.1756275200000000  0.2434354100000000   0.9727839400000000  0.7297192500000000  0.9154819600000000   0.3865899500000000  0.6622807500000000  0.2896971000000000   0.4622248300000000  0.6431177600000000  0.0955576800000000   0.3865899500000000  0.8377192500000000  0.7896971000000000   0.9727839400000000  0.7702807500000000  0.4154819600000000   0.2750029200000000  0.8286122499999999  0.4696078900000000   0.4622248300000000  0.8568822400000000  0.5955576800000000   0.2750029200000000  0.6713877500000001  0.9696078900000000   0.6401399100000000  0.5990589800000000  0.4525615000000000vasp-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     4     1 0.000 0.000 0.000