# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a18c0479-b708-40f0-97b6-4a5636d9f801/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 Na2Cd3Si3O10 / C2/c (15) / materials id 6078](https://mdr.nims.go.jp/datasets/8bb05cd5-bfed-4b40-9587-2661e938cd88)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  24</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 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 Na Si Cd   1.0    16.5966994099999994    0.0000000000000000    0.0350864000000000     0.0000000000000000    5.1225187700000001    0.0000000000000000    -0.8203805100000000    0.0000000000000000   10.9742715200000003 O Na Si Cd  40   8  12  12Direct   0.6571835900000000  0.4915374600000000  0.3959612300000000   0.8428164100000000  0.9915374600000000  0.1040387700000000   0.8428164100000000  0.0084625400000000  0.6040387700000001   0.6571835900000000  0.5084625400000000  0.8959612299999999   0.7204543500000000  0.9675431200000000  0.3282578000000000   0.7795456500000000  0.4675431200000000  0.1717422000000000   0.7795456500000000  0.5324568800000000  0.6717422000000000   0.7204543500000000  0.0324568800000000  0.8282578000000000   0.5620675600000000  0.8908152100000000  0.3273842900000000   0.9379324400000000  0.3908152100000000  0.1726157100000000   0.9379324400000000  0.6091847900000000  0.6726157100000000   0.5620675600000000  0.1091847900000000  0.8273842900000000   0.9536386100000001  0.0133674800000000  0.3484688000000000   0.5463613899999999  0.5133674800000000  0.1515312000000000   0.5463613899999999  0.4866325200000000  0.6515312000000000   0.9536386100000001  0.9866325200000000  0.8484688000000000   0.8510829500000000  0.4411400600000000  0.9659107000000000   0.6489170500000000  0.9411400599999999  0.5340893000000000   0.6489170500000000  0.0588599400000000  0.0340893000000000   0.8510829500000000  0.5588599400000001  0.4659107000000000   0.1571835900000000  0.9915374600000000  0.3959612300000000   0.3428164100000000  0.4915374600000000  0.1040387700000000   0.3428164100000000  0.5084625400000000  0.6040387700000001   0.1571835900000000  0.0084625400000000  0.8959612299999999   0.2204543500000000  0.4675431200000000  0.3282578000000000   0.2795456500000000  0.9675431200000000  0.1717422000000000   0.2795456500000000  0.0324568800000000  0.6717422000000000   0.2204543500000000  0.5324568800000000  0.8282578000000000   0.0620675600000000  0.3908152100000000  0.3273842900000000   0.4379324400000000  0.8908152100000000  0.1726157100000000   0.4379324400000000  0.1091847900000000  0.6726157100000000   0.0620675600000000  0.6091847900000000  0.8273842900000000   0.4536386100000000  0.5133674800000000  0.3484688000000000   0.0463613900000000  0.0133674800000000  0.1515312000000000   0.0463613900000000  0.9866325200000000  0.6515312000000000   0.4536386100000000  0.4866325200000000  0.8484688000000000   0.3510829500000000  0.9411400599999999  0.9659107000000000   0.1489170500000000  0.4411400600000000  0.5340893000000000   0.1489170500000000  0.5588599400000001  0.0340893000000000   0.3510829500000000  0.0588599400000000  0.4659107000000000   0.5474558400000000  0.2619091600000000  0.4678737700000000   0.9525441600000000  0.7619091600000000  0.0321262300000000   0.9525441600000000  0.2380908400000000  0.5321262300000000   0.5474558400000000  0.7380908400000000  0.9678737700000000   0.0474558400000000  0.7619091600000000  0.4678737700000000   0.4525441600000000  0.2619091600000000  0.0321262300000000   0.4525441600000000  0.7380908400000000  0.5321262300000000   0.0474558400000000  0.2380908400000000  0.9678737700000000   0.6511041799999999  0.8084648900000000  0.3989977200000000   0.8488958200000000  0.3084648900000000  0.1010022800000000   0.8488958200000000  0.6915351100000000  0.6010022800000000   0.6511041799999999  0.1915351100000000  0.8989977200000000   0.5000000000000000  0.6819312900000001  0.2500000000000000   0.5000000000000000  0.3180687100000000  0.7500000000000000   0.1511041800000000  0.3084648900000000  0.3989977200000000   0.3488958200000000  0.8084648900000000  0.1010022800000000   0.3488958200000000  0.1915351100000000  0.6010022800000000   0.1511041800000000  0.6915351100000000  0.8989977200000000   0.0000000000000000  0.1819312900000000  0.2500000000000000   0.0000000000000000  0.8180687100000000  0.7500000000000000   0.8416323900000000  0.7875835400000000  0.2939008000000000   0.6583676100000000  0.2875835400000000  0.2060992000000000   0.6583676100000000  0.7124164600000000  0.7060991999999999   0.8416323900000000  0.2124164600000000  0.7939008000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.3416323900000000  0.2875835400000000  0.2939008000000000   0.1583676100000000  0.7875835400000000  0.2060992000000000   0.1583676100000000  0.2124164600000000  0.7060991999999999   0.3416323900000000  0.7124164600000000  0.7939008000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000vasp-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