# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7ebbf355-e3df-4177-8a40-5ddf1db72531/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 Na4Cd2Si3O10 / C2/c (15) / materials id 556413](https://mdr.nims.go.jp/datasets/4c96d230-b407-4308-b215-1f59c15157dd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 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>   8</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 Na Cd Si O   1.0     9.9297695200000007    0.0000000000000000    0.0173946400000000     0.0000000000000000    5.8654628300000002    0.0000000000000000    -2.9955399599999999    0.0000000000000000   17.4271963700000008 Na Cd Si O  16   8  12  40Direct   0.6742281400000000  0.1039128300000000  0.2428560200000000   0.6742281400000000  0.8960871700000000  0.7428560200000001   0.3257718600000000  0.8960871700000000  0.7571439799999999   0.2450788900000000  0.0714236400000000  0.9396147400000000   0.3257718600000000  0.1039128300000000  0.2571439800000000   0.7549211100000000  0.0714236400000000  0.5603852600000000   0.7549211100000000  0.9285763600000000  0.0603852600000000   0.2450788900000000  0.9285763600000000  0.4396147400000000   0.1742281400000000  0.6039128300000001  0.2428560200000000   0.1742281400000000  0.3960871700000000  0.7428560200000001   0.8257718600000000  0.3960871700000000  0.7571439799999999   0.7450788900000000  0.5714236400000000  0.9396147400000000   0.8257718600000000  0.6039128300000001  0.2571439800000000   0.2549211100000000  0.5714236400000000  0.5603852600000000   0.2549211100000000  0.4285763600000000  0.0603852600000000   0.7450788900000000  0.4285763600000000  0.4396147400000000   0.5979950000000001  0.4012147400000000  0.0847037100000000   0.5979950000000001  0.5987852600000000  0.5847037100000000   0.4020050000000000  0.4012147400000000  0.4152962900000000   0.4020050000000000  0.5987852600000000  0.9152962900000000   0.0979950000000000  0.9012147400000000  0.0847037100000000   0.0979950000000000  0.0987852600000000  0.5847037100000000   0.9020049999999999  0.9012147400000000  0.4152962900000000   0.9020049999999999  0.0987852600000000  0.9152962900000000   0.5000000000000000  0.6173985300000000  0.2500000000000000   0.5654955500000001  0.1057538300000000  0.8987710900000000   0.4345044500000000  0.1057538300000000  0.6012289100000000   0.4345044500000000  0.8942461700000000  0.1012289100000000   0.5000000000000000  0.3826014700000000  0.7500000000000000   0.5654955500000001  0.8942461700000000  0.3987710900000000   0.0000000000000000  0.1173985300000000  0.2500000000000000   0.0654955500000000  0.6057538300000000  0.8987710900000000   0.9345044500000000  0.6057538300000000  0.6012289100000000   0.9345044500000000  0.3942461700000000  0.1012289100000000   0.0000000000000000  0.8826014700000000  0.7500000000000000   0.0654955500000000  0.3942461700000000  0.3987710900000000   0.5914074499999999  0.2058573300000000  0.8127063000000000   0.8902820500000000  0.0280322400000000  0.7878482800000000   0.4224739000000000  0.9635369400000000  0.8849227700000000   0.4224739000000000  0.0364630600000000  0.3849227700000000   0.5611096700000000  0.6664884900000000  0.4526726000000000   0.3008213400000000  0.9479008500000000  0.5720636500000000   0.8902820500000000  0.9719677600000000  0.2878482800000000   0.4085925500000000  0.2058573300000000  0.6872937000000000   0.5914074499999999  0.7941426700000001  0.3127063000000000   0.5611096700000000  0.3335115100000000  0.9526726000000000   0.6991786600000001  0.9479008500000000  0.9279363500000000   0.4085925500000000  0.7941426700000001  0.1872937000000000   0.1097179500000000  0.9719677600000000  0.2121517200000000   0.6991786600000001  0.0520991500000000  0.4279363500000000   0.4388903300000000  0.6664884900000000  0.0473274000000000   0.3008213400000000  0.0520991500000000  0.0720636500000000   0.4388903300000000  0.3335115100000000  0.5473274000000000   0.1097179500000000  0.0280322400000000  0.7121517200000000   0.5775261000000000  0.0364630600000000  0.1150772300000000   0.5775261000000000  0.9635369400000000  0.6150772300000000   0.0914074500000000  0.7058573299999999  0.8127063000000000   0.3902820500000000  0.5280322399999999  0.7878482800000000   0.9224739000000000  0.4635369400000000  0.8849227700000000   0.9224739000000000  0.5364630600000000  0.3849227700000000   0.0611096700000000  0.1664884900000000  0.4526726000000000   0.8008213399999999  0.4479008500000000  0.5720636500000000   0.3902820500000000  0.4719677600000000  0.2878482800000000   0.9085925500000001  0.7058573299999999  0.6872937000000000   0.0914074500000000  0.2941426700000000  0.3127063000000000   0.0611096700000000  0.8335115100000000  0.9526726000000000   0.1991786600000000  0.4479008500000000  0.9279363500000000   0.9085925500000001  0.2941426700000000  0.1872937000000000   0.6097179500000001  0.4719677600000000  0.2121517200000000   0.1991786600000000  0.5520991500000000  0.4279363500000000   0.9388903300000000  0.1664884900000000  0.0473274000000000   0.8008213399999999  0.5520991500000000  0.0720636500000000   0.9388903300000000  0.8335115100000000  0.5473274000000000   0.6097179500000001  0.5280322399999999  0.7121517200000000   0.0775261000000000  0.5364630600000000  0.1150772300000000   0.0775261000000000  0.4635369400000000  0.6150772300000000vasp-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     3     1 0.000 0.000 0.000