# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c8ec2bc0-1f59-47db-9dd1-c66e4d813545/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 Na2Sn(CO2)4 / C2/c (15) / materials id 554823](https://mdr.nims.go.jp/datasets/939d0556-2d02-4cbb-912f-cd38c617bae2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     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>   8</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  32</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  64</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 Sn C O   1.0    10.3669413400000003    0.0000000000000000   -0.0364097800000000     0.0000000000000000    5.6793980900000003    0.0000000000000000    -4.3551331900000001    0.0000000000000000   12.8256417999999996 Na Sn C O   8   4  16  32Direct   0.1876308400000000  0.9850309500000000  0.5514251600000000   0.8123691600000000  0.0149690500000000  0.4485748400000000   0.3123691600000000  0.4850309500000000  0.9485748400000000   0.6876308400000000  0.5149690499999999  0.0514251600000000   0.6876308400000000  0.4850309500000000  0.5514251600000000   0.3123691600000000  0.5149690499999999  0.4485748400000000   0.8123691600000000  0.9850309500000000  0.9485748400000000   0.1876308400000000  0.0149690500000000  0.0514251600000000   0.5000000000000000  0.6661551100000001  0.7500000000000000   0.5000000000000000  0.3338448900000000  0.2500000000000000   0.0000000000000000  0.1661551100000000  0.7500000000000000   0.0000000000000000  0.8338448899999999  0.2500000000000000   0.6569417200000001  0.0187940900000000  0.1353511000000000   0.1569417200000000  0.4812059100000000  0.6353511000000001   0.8430582799999999  0.5187940900000000  0.3646489000000000   0.4875376000000000  0.0898322600000000  0.8897977300000000   0.5124624000000000  0.9101677400000000  0.1102022700000000   0.3430582800000000  0.9812059100000000  0.8646488999999999   0.5124624000000000  0.0898322600000000  0.6102022700000000   0.4875376000000000  0.9101677400000000  0.3897977300000000   0.1569417200000000  0.5187940900000000  0.1353511000000000   0.6569417200000001  0.9812059100000000  0.6353511000000001   0.3430582800000000  0.0187940900000000  0.3646489000000000   0.9875376000000000  0.5898322600000000  0.8897977300000000   0.0124624000000000  0.4101677400000000  0.1102022700000000   0.8430582799999999  0.4812059100000000  0.8646488999999999   0.0124624000000000  0.5898322600000000  0.6102022700000000   0.9875376000000000  0.4101677400000000  0.3897977300000000   0.1789138100000000  0.2908246300000000  0.6877811200000000   0.2393995300000000  0.5831026400000000  0.5991626200000000   0.5132596000000000  0.2755085100000000  0.9421640800000000   0.8210861899999999  0.7091753700000001  0.3122188800000000   0.5735065600000000  0.0248270000000000  0.3586044700000000   0.7606004700000000  0.4168973600000000  0.4008373800000000   0.4264934400000000  0.0248270000000000  0.1413955300000000   0.5132596000000000  0.7244914900000000  0.4421640800000000   0.4264934400000000  0.9751730000000000  0.6413955300000000   0.4867404000000000  0.2755085100000000  0.5578359200000000   0.5735065600000000  0.9751730000000000  0.8586044700000000   0.6789138100000001  0.2091753700000000  0.1877811200000000   0.3210861900000000  0.7908246300000000  0.8122188800000000   0.7393995300000000  0.9168973600000000  0.0991626200000000   0.2606004700000000  0.0831026400000000  0.9008373800000000   0.4867404000000000  0.7244914900000000  0.0578359200000000   0.6789138100000001  0.7908246300000000  0.6877811200000000   0.7393995300000000  0.0831026400000000  0.5991626200000000   0.0132596000000000  0.7755085100000000  0.9421640800000000   0.3210861900000000  0.2091753700000000  0.3122188800000000   0.0735065600000000  0.5248269999999999  0.3586044700000000   0.2606004700000000  0.9168973600000000  0.4008373800000000   0.9264934400000000  0.5248269999999999  0.1413955300000000   0.0132596000000000  0.2244914900000000  0.4421640800000000   0.9264934400000000  0.4751730000000000  0.6413955300000000   0.9867404000000000  0.7755085100000000  0.5578359200000000   0.0735065600000000  0.4751730000000000  0.8586044700000000   0.1789138100000000  0.7091753700000001  0.1877811200000000   0.8210861899999999  0.2908246300000000  0.8122188800000000   0.2393995300000000  0.4168973600000000  0.0991626200000000   0.7606004700000000  0.5831026400000000  0.9008373800000000   0.9867404000000000  0.2244914900000000  0.0578359200000000vasp-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     2 0.000 0.000 0.000