# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/798fb9e3-885f-473a-9124-68247283ccac/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 Ca3HfSi2O9 / P2_1/c (14) / materials id 15003](https://mdr.nims.go.jp/datasets/0d039e0e-da2e-4737-8f5e-6b4396bc3f0d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <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>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_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 O Si Ca Hf   1.0     7.3368391900000001    0.0000000000000000    0.0030267800000000     0.0000000000000000   10.1255151899999998    0.0000000000000000    -0.2367050500000000    0.0000000000000000   10.3657911299999999 O Si Ca Hf  36   8  12   4Direct   0.6592965399999999  0.6088919300000000  0.4837578900000000   0.3407034600000000  0.1088919300000000  0.0162421100000000   0.3407034600000000  0.3911080700000000  0.5162421100000000   0.6592965399999999  0.8911080700000000  0.9837578900000000   0.0931441000000000  0.8884923000000000  0.0119849300000000   0.9068559000000000  0.3884923000000000  0.4880150700000000   0.9068559000000000  0.1115077000000000  0.9880150700000000   0.0931441000000000  0.6115077000000000  0.5119849300000000   0.3788713900000000  0.8300672000000000  0.4597250100000000   0.6211286100000000  0.3300672000000000  0.0402749900000000   0.6211286100000000  0.1699328000000000  0.5402749900000000   0.3788713900000000  0.6699328000000000  0.9597250100000000   0.3007141300000000  0.9991296300000000  0.2620522200000000   0.6992858700000000  0.4991296300000000  0.2379477800000000   0.1444090100000000  0.1137961800000000  0.5279445000000000   0.6992858700000000  0.0008703700000000  0.7379477800000001   0.3547472900000000  0.7690120100000000  0.7238136100000000   0.6452527100000001  0.2690120100000000  0.7761863900000000   0.6452527100000001  0.2309879900000000  0.2761863900000000   0.3547472900000000  0.7309879900000000  0.2238136100000000   0.1039513300000000  0.2337169700000000  0.2395341800000000   0.8960486700000000  0.7337169700000000  0.2604658200000000   0.8960486700000000  0.7662830300000000  0.7604658200000000   0.1039513300000000  0.2662830300000000  0.7395341799999999   0.6154021400000000  0.6065372400000000  0.7703637200000000   0.3845978600000000  0.1065372400000000  0.7296362800000000   0.3845978600000000  0.3934627600000000  0.2296362800000000   0.6154021400000000  0.8934627600000000  0.2703637200000000   0.0847565600000000  0.9952101100000000  0.7552132700000000   0.9152434400000000  0.4952101100000000  0.7447867300000000   0.9152434400000000  0.0047898900000000  0.2447867300000000   0.0847565600000000  0.5047898900000001  0.2552132700000000   0.1444090100000000  0.3862038200000000  0.0279445000000000   0.8555909900000001  0.8862038200000000  0.4720555000000000   0.8555909900000001  0.6137961800000000  0.9720555000000000   0.3007141300000000  0.5008703700000000  0.7620522199999999   0.3994263100000000  0.8631410700000000  0.3083285400000000   0.6005736900000000  0.3631410700000000  0.1916714600000000   0.6005736900000000  0.1368589300000000  0.6916714600000000   0.3994263100000000  0.6368589300000000  0.8083285400000000   0.8324499800000000  0.8766970700000000  0.3177417400000000   0.1675500200000000  0.3766970700000000  0.1822582600000000   0.1675500200000000  0.1233029300000000  0.6822582600000000   0.8324499800000000  0.6233029299999999  0.8177417400000000   0.6365306399999999  0.0786515200000000  0.1104822800000000   0.3634693600000000  0.5786515200000000  0.3895177200000000   0.3634693600000000  0.9213484800000000  0.8895177200000000   0.6365306399999999  0.4213484800000000  0.6104822800000000   0.1177502400000000  0.6708771600000000  0.0878241100000000   0.8822497600000000  0.1708771600000000  0.4121758900000000   0.8822497600000000  0.3291228400000000  0.9121758900000000   0.1177502400000000  0.8291228400000000  0.5878241100000000   0.6267678100000000  0.6969040700000000  0.1000786000000000   0.3732321900000000  0.1969040700000000  0.3999214000000000   0.3732321900000000  0.3030959300000000  0.8999214000000000   0.6267678100000000  0.8030959300000000  0.6000786000000000   0.1210588300000000  0.4373197400000000  0.6154428900000000   0.8789411700000000  0.9373197400000000  0.8845571100000000   0.8789411700000000  0.5626802600000000  0.3845571100000000   0.1210588300000000  0.0626802600000000  0.1154428900000000vasp-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