# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d09a7bf5-8a0b-4ed4-b0b2-9e1dde9d2f6d/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 Na2Ge4O9 / P-3c1 (165) / materials id 558933](https://mdr.nims.go.jp/datasets/beb11aba-62de-4684-9f14-3ef3648417b4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</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>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  54</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 Ge O   1.0    11.2866090999999997    0.0000000000000000    0.0000000000000000    -5.6433045399999999    9.7744902000000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.7419262500000006 Na Ge O  12  24  54Direct   0.0077457300000000  0.6695816900000000  0.0771124100000000   0.3381640300000000  0.0077457300000000  0.9228875900000000   0.6695816900000000  0.0077457300000000  0.4228875900000000   0.3304183100000000  0.9922542700000000  0.5771124100000000   0.6618359700000001  0.9922542700000000  0.0771124100000000   0.0077457300000000  0.3381640300000000  0.5771124100000000   0.9922542700000000  0.6618359700000001  0.4228875900000000   0.3304183100000000  0.3381640300000000  0.0771124100000000   0.6695816900000000  0.6618359700000001  0.9228875900000000   0.9922542700000000  0.3304183100000000  0.9228875900000000   0.6618359700000001  0.6695816900000000  0.5771124100000000   0.3381640300000000  0.3304183100000000  0.4228875900000000   0.5050559500000000  0.8497338100000000  0.7999673700000001   0.8251996300000000  0.0000000000000000  0.7500000000000000   0.8497338100000000  0.5050559500000000  0.7000326299999999   0.0000000000000000  0.1748003700000000  0.2500000000000000   0.4949440500000000  0.3446778500000000  0.7000326299999999   0.4949440500000000  0.1502661900000000  0.2000326300000000   0.3333333300000000  0.6666666700000000  0.5551546800000000   0.1748003700000000  0.1748003700000000  0.7500000000000000   0.1502661900000000  0.6553221499999999  0.7999673700000001   0.8497338100000000  0.3446778500000000  0.2000326300000000   0.8251996300000000  0.8251996300000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3446778500000000  0.8497338100000000  0.2999673700000000   0.6666666700000000  0.3333333300000000  0.4448453200000000   0.1748003700000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.8251996300000000  0.7500000000000000   0.5050559500000000  0.6553221499999999  0.2999673700000000   0.6553221499999999  0.5050559500000000  0.2000326300000000   0.3446778500000000  0.4949440500000000  0.7999673700000001   0.6666666700000000  0.3333333300000000  0.9448453200000000   0.1502661900000000  0.4949440500000000  0.2999673700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.0551546800000000   0.6553221499999999  0.1502661900000000  0.7000326299999999   0.5943304700000001  0.1750373500000000  0.0528329700000000   0.1544977100000000  0.0991257800000000  0.3795616300000000   0.0991257800000000  0.9446280800000000  0.6204383700000000   0.4968835600000000  0.0000000000000000  0.2500000000000000   0.5110621000000000  0.2456182000000000  0.8288064400000000   0.7543818000000000  0.2654439000000000  0.8288064400000000   0.1750373500000000  0.5943304700000001  0.4471670300000000   0.4889379000000000  0.7543818000000000  0.1711935600000000   0.9008742199999999  0.8455022900000000  0.8795616300000000   0.0000000000000000  0.5031164400000000  0.7500000000000000   0.5807069000000000  0.1750373500000000  0.5528329700000000   0.0553719200000000  0.9008742199999999  0.1204383700000000   0.0990269700000000  0.7745430400000000  0.8559316600000000   0.0000000000000000  0.4968835600000000  0.2500000000000000   0.5943304700000001  0.4192931000000000  0.5528329700000000   0.4056695300000000  0.5807069000000000  0.4471670300000000   0.4968835600000000  0.4968835600000000  0.7500000000000000   0.9008742199999999  0.0553719200000000  0.3795616300000000   0.4192931000000000  0.5943304700000001  0.9471670300000000   0.1750373500000000  0.5807069000000000  0.9471670300000000   0.4192931000000000  0.8249626500000000  0.4471670300000000   0.3244839400000000  0.2254569600000000  0.6440683400000000   0.6755160600000000  0.7745430400000000  0.3559316600000000   0.5031164400000000  0.0000000000000000  0.7500000000000000   0.7543818000000000  0.4889379000000000  0.3288064400000000   0.0553719200000000  0.1544977100000000  0.6204383700000000   0.9009730300000000  0.6755160600000000  0.6440683400000000   0.5807069000000000  0.4056695300000000  0.0528329700000000   0.7745430400000000  0.0990269700000000  0.6440683400000000   0.2654439000000000  0.7543818000000000  0.6711935600000001   0.5031164400000000  0.5031164400000000  0.2500000000000000   0.9446280800000000  0.8455022900000000  0.3795616300000000   0.8455022900000000  0.9446280800000000  0.1204383700000000   0.0990269700000000  0.3244839400000000  0.3559316600000000   0.4056695300000000  0.8249626500000000  0.9471670300000000   0.2654439000000000  0.5110621000000000  0.1711935600000000   0.8455022900000000  0.9008742199999999  0.6204383700000000   0.7345561000000000  0.2456182000000000  0.3288064400000000   0.0991257800000000  0.1544977100000000  0.1204383700000000   0.2456182000000000  0.5110621000000000  0.6711935600000001   0.9446280800000000  0.0991257800000000  0.8795616300000000   0.1544977100000000  0.0553719200000000  0.8795616300000000   0.8249626500000000  0.4056695300000000  0.5528329700000000   0.2254569600000000  0.9009730300000000  0.3559316600000000   0.7345561000000000  0.4889379000000000  0.8288064400000000   0.8249626500000000  0.4192931000000000  0.0528329700000000   0.3244839400000000  0.0990269700000000  0.1440683400000000   0.7745430400000000  0.6755160600000000  0.1440683400000000   0.5110621000000000  0.2654439000000000  0.3288064400000000   0.6755160600000000  0.9009730300000000  0.8559316600000000   0.2456182000000000  0.7345561000000000  0.1711935600000000   0.9009730300000000  0.2254569600000000  0.1440683400000000   0.2254569600000000  0.3244839400000000  0.8559316600000000   0.4889379000000000  0.7345561000000000  0.6711935600000001vasp-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     2     2 0.000 0.000 0.000