# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cfde24ab-c72a-415f-9de9-d90292fa147d/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 Na2Cd(SiO3)2 / Pmn2_1 (31) / materials id 555363](https://mdr.nims.go.jp/datasets/9e094410-010c-4306-99d1-4e03bcc88cd4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 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>  72</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    10.4394291399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4818630500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5200295700000002 Na Cd Si O  12   6  12  36Direct   0.7591747700000000  0.2290547400000000  0.5072332899999998   0.5000000000000000  0.4919598500000000  0.4895279100000000   0.5000000000000000  0.2748093400000000  0.7247179100000001   0.2591747700000000  0.7709452600000000  0.0072332900000000   0.7746609100000000  0.2839156900000000  0.9839717400000000   0.2253390900000000  0.2839156900000000  0.9839717400000000   0.7408252300000000  0.7709452600000000  0.0072332900000000   0.2408252300000000  0.2290547400000000  0.5072332899999998   0.7253390900000001  0.7160843100000001  0.4839717400000000   0.0000000000000000  0.7251906600000000  0.2247179100000000   0.2746609100000000  0.7160843100000001  0.4839717400000000   0.0000000000000000  0.5080401500000000  0.9895279100000000   0.0000000000000000  0.9829996900000000  0.5001558800000000   0.0000000000000000  0.7337818400000000  0.7532575800000000   0.5000000000000000  0.7500878900000000  0.2493789400000000   0.0000000000000000  0.2499121100000000  0.7493789399999999   0.5000000000000000  0.0170003100000000  0.0001558800000000   0.5000000000000000  0.2662181600000000  0.2532575800000000   0.2232297200000000  0.0308099500000000  0.2413660800000000   0.0000000000000000  0.4998771100000000  0.4647583200000000   0.2767702800000000  0.9691900500000000  0.7413660799999999   0.5000000000000000  0.9998900700000000  0.5289973000000000   0.7232297200000000  0.9691900500000000  0.7413660799999999   0.2232779900000000  0.4685145800000000  0.2534271200000000   0.5000000000000000  0.5001228900000000  0.9647583200000001   0.0000000000000000  0.0001099300000000  0.0289973000000000   0.7232779899999999  0.5314854200000000  0.7534271200000000   0.7767702800000000  0.0308099500000000  0.2413660800000000   0.7767220100000000  0.4685145800000000  0.2534271200000000   0.2767220100000000  0.5314854200000000  0.7534271200000000   0.8650697500000000  0.0224861300000000  0.6888707700000001   0.7810236400000000  0.2487941500000000  0.2520788400000000   0.6349302500000000  0.9775138700000000  0.1888707700000000   0.1348192900000000  0.4782705800000000  0.8030621099999999   0.5000000000000000  0.8061279299999999  0.4642421200000000   0.7189763600000000  0.7512058500000001  0.7520788400000000   0.5000000000000000  0.3213123700000000  0.0536878200000000   0.8755044100000000  0.9737342600000000  0.1254376400000000   0.0000000000000000  0.6786876300000000  0.5536878199999999   0.2189763600000000  0.2487941500000000  0.2520788400000000   0.6718163100000001  0.4534168400000000  0.6219970600000000   0.1718163100000000  0.5465831600000000  0.1219970600000000   0.1257255300000000  0.5273423400000000  0.3716855600000000   0.5000000000000000  0.1799898700000000  0.4447447600000000   0.3281836900000000  0.4534168400000000  0.6219970600000000   0.3742744700000000  0.4726576600000000  0.8716855600000000   0.0000000000000000  0.1938720700000000  0.9642421200000000   0.3651807100000000  0.5217294200000000  0.3030621100000000   0.6753960500000000  0.0508366200000000  0.8756602099999999   0.5000000000000000  0.6969373400000001  0.0289505300000000   0.1349302500000000  0.0224861300000000  0.6888707700000001   0.3755044100000000  0.0262657400000000  0.6254376400000000   0.3650697500000000  0.9775138700000000  0.1888707700000000   0.1244955900000000  0.9737342600000000  0.1254376400000000   0.8281836900000000  0.5465831600000000  0.1219970600000000   0.1753960500000000  0.9491633800000000  0.3756602100000000   0.2810236400000000  0.7512058500000001  0.7520788400000000   0.6348192900000000  0.5217294200000000  0.3030621100000000   0.8651807100000000  0.4782705800000000  0.8030621099999999   0.6257255300000000  0.4726576600000000  0.8716855600000000   0.6244955900000000  0.0262657400000000  0.6254376400000000   0.0000000000000000  0.8200101300000000  0.9447447600000000   0.8742744700000000  0.5273423400000000  0.3716855600000000   0.3246039500000000  0.0508366200000000  0.8756602099999999   0.0000000000000000  0.3030626600000000  0.5289505299999999   0.8246039500000000  0.9491633800000000  0.3756602100000000vasp-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