# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fbd69cd5-6c85-4ebf-ba89-05db9fd5f181/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 Na2Ca3Si3O10 / C2/c (15) / materials id 556679](https://mdr.nims.go.jp/datasets/c7f5d906-ce14-44aa-a770-3549d99a0816)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  80</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 Na Ca Si O   1.0    16.2853780599999993    0.0000000000000000   -0.0032552600000000     0.0000000000000000    5.1289843299999998    0.0000000000000000    -0.6656371100000000    0.0000000000000000   11.2911808699999998 Na Ca Si O   8  12  12  40Direct   0.9553336400000000  0.2319491500000000  0.0343788300000000   0.9553336400000000  0.7680508500000001  0.5343788300000001   0.5446663600000000  0.7319491499999999  0.4656211700000000   0.5446663600000000  0.2680508500000000  0.9656211700000000   0.4553336400000000  0.7319491499999999  0.0343788300000000   0.4553336400000000  0.2680508500000000  0.5343788300000001   0.0446663600000000  0.2319491500000000  0.4656211700000000   0.0446663600000000  0.7680508500000001  0.9656211700000000   0.8475819500000000  0.7636731800000001  0.7924755000000000   0.8475819500000000  0.2363268200000000  0.2924755000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.6524180500000001  0.2636731800000000  0.7075245000000000   0.6524180500000001  0.7363268199999999  0.2075245000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.3475819500000000  0.2636731800000000  0.7924755000000000   0.3475819500000000  0.7363268199999999  0.2924755000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.1524180500000000  0.7636731800000001  0.7075245000000000   0.1524180500000000  0.2363268200000000  0.2075245000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.2973750400000000  0.2500000000000000   0.5000000000000000  0.7026249600000001  0.7500000000000000   0.8479125000000001  0.6884718800000000  0.1034123500000000   0.8479125000000001  0.3115281200000000  0.6034123499999999   0.6520874999999999  0.8115281200000000  0.8965876500000000   0.6520874999999999  0.1884718800000000  0.3965876500000000   0.0000000000000000  0.7973750400000000  0.2500000000000000   0.0000000000000000  0.2026249600000000  0.7500000000000000   0.3479125000000000  0.1884718800000000  0.1034123500000000   0.3479125000000000  0.8115281200000000  0.6034123499999999   0.1520875000000000  0.3115281200000000  0.8965876500000000   0.1520875000000000  0.6884718800000000  0.3965876500000000   0.6560035100000000  0.4967483800000000  0.8901366400000000   0.6427746900000000  0.0607354000000000  0.5273668700000000   0.9563148100000000  0.0340736500000000  0.8495180400000000   0.5436851899999999  0.5340736500000001  0.6504819600000000   0.5678556500000000  0.0837507800000000  0.3142181800000000   0.8572253100000000  0.4392646000000000  0.4726331300000000   0.9321443500000000  0.4162492200000000  0.6857818200000000   0.6427746900000000  0.9392646000000000  0.0273668700000000   0.8572253100000000  0.5607354000000000  0.9726331300000000   0.8439964900000000  0.9967483800000000  0.6098633600000001   0.9563148100000000  0.9659263500000000  0.3495180400000000   0.7720413100000000  0.4657639500000000  0.6627904400000000   0.8439964900000000  0.0032516200000000  0.1098633600000000   0.6560035100000000  0.5032516200000000  0.3901366400000000   0.9321443500000000  0.5837507800000000  0.1857818200000000   0.7279586900000000  0.9657639500000000  0.8372095600000000   0.7720413100000000  0.5342360500000001  0.1627904400000000   0.5436851899999999  0.4659263500000000  0.1504819600000000   0.5678556500000000  0.9162492200000000  0.8142181800000000   0.7279586900000000  0.0342360500000000  0.3372095600000000   0.1560035100000000  0.9967483800000000  0.8901366400000000   0.1427746900000000  0.5607354000000000  0.5273668700000000   0.4563148100000000  0.5340736500000001  0.8495180400000000   0.0436851900000000  0.0340736500000000  0.6504819600000000   0.0678556500000000  0.5837507800000000  0.3142181800000000   0.3572253100000000  0.9392646000000000  0.4726331300000000   0.4321443500000000  0.9162492200000000  0.6857818200000000   0.1427746900000000  0.4392646000000000  0.0273668700000000   0.3572253100000000  0.0607354000000000  0.9726331300000000   0.3439964900000000  0.4967483800000000  0.6098633600000001   0.4563148100000000  0.4659263500000000  0.3495180400000000   0.2720413100000000  0.9657639500000000  0.6627904400000000   0.3439964900000000  0.5032516200000000  0.1098633600000000   0.1560035100000000  0.0032516200000000  0.3901366400000000   0.4321443500000000  0.0837507800000000  0.1857818200000000   0.2279586900000000  0.4657639500000000  0.8372095600000000   0.2720413100000000  0.0342360500000000  0.1627904400000000   0.0436851900000000  0.9659263500000000  0.1504819600000000   0.0678556500000000  0.4162492200000000  0.8142181800000000   0.2279586900000000  0.5342360500000001  0.3372095600000000vasp-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     1     4     2 0.000 0.000 0.000