# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/02b4d905-d6d4-40e1-8c15-95ff942874c7/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 Na3Sr7Ta3Ti7O30 / Pm (6) / materials id 40519](https://mdr.nims.go.jp/datasets/90152d38-f95b-4330-b332-e3f41a6ad437)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   9</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  90</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  21</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   9</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  21</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 O Sr Ta Ti   1.0     7.8399688000000003    0.0000000000000000    0.0004535600000000     0.0000000000000000    3.9198888099999998    0.0000000000000000    -0.0169427400000000    0.0000000000000000   19.5083604599999987 Na O Sr Ta Ti   3  30   7   3   7Direct   0.5130188800000000  0.0000000000000000  0.0076164700000000   0.4892283400000000  0.0000000000000000  0.7911362000000000   0.0355769700000000  0.0000000000000000  0.7953649400000000   0.2440203400000000  0.0000000000000000  0.1020345300000000   0.2378034200000000  0.0000000000000000  0.9020680300000000   0.7495270199999999  0.0000000000000000  0.9034589100000000   0.2552415100000000  0.5000000000000000  0.2006549700000000   0.4970308100000000  0.5000000000000000  0.0969528600000000   0.7783790700000000  0.5000000000000000  0.0011042600000000   0.9955498000000000  0.5000000000000000  0.1085919100000000   0.2138347900000000  0.5000000000000000  0.0010014500000000   0.4968365700000000  0.5000000000000000  0.3023373700000000   0.7354057600000000  0.5000000000000000  0.2012569800000000   0.2279336300000000  0.5000000000000000  0.5997309600000000   0.4961231500000000  0.5000000000000000  0.5044601100000000   0.7413169500000000  0.5000000000000000  0.4005622900000000   0.9963067700000000  0.5000000000000000  0.2998981200000000   0.2494981800000000  0.5000000000000000  0.4005261800000000   0.4967904200000000  0.5000000000000000  0.6869365300000000   0.7658848900000000  0.5000000000000000  0.6005682100000000   0.4978623900000000  0.5000000000000000  0.9164858900000000   0.7050097100000000  0.5000000000000000  0.8008403800000000   0.9974088000000000  0.5000000000000000  0.7095305800000000   0.2798093400000000  0.5000000000000000  0.8001822000000001   0.9964089400000000  0.5000000000000000  0.4958213700000000   0.9968440700000000  0.5000000000000000  0.8890574800000000   0.2456783600000000  0.0000000000000000  0.3009009100000000   0.2466550000000000  0.0000000000000000  0.5003371599999999   0.7490968200000000  0.0000000000000000  0.1022067700000000   0.2466831500000000  0.0000000000000000  0.6972099500000000   0.7468498000000000  0.0000000000000000  0.3012483100000000   0.7448771000000001  0.0000000000000000  0.5008834700000000   0.7432786700000000  0.0000000000000000  0.6982770400000000   0.0030938100000000  0.0000000000000000  0.0066901700000000   0.5042831300000000  0.0000000000000000  0.1973245700000000   0.5040371500000000  0.0000000000000000  0.3979428700000000   0.0079001900000000  0.0000000000000000  0.1991530800000000   0.0055346500000000  0.0000000000000000  0.3976315300000000   0.4964682700000000  0.0000000000000000  0.5964081200000000   0.0088297100000000  0.0000000000000000  0.5965325299999999   0.7532612300000000  0.5000000000000000  0.7020139300000000   0.2567331200000000  0.5000000000000000  0.8986089200000000   0.7498070100000001  0.5000000000000000  0.9001432200000000   0.2610535100000000  0.5000000000000000  0.0979204200000000   0.7549630800000000  0.5000000000000000  0.2983452300000000   0.2579714500000000  0.5000000000000000  0.2978619700000000   0.7570316900000000  0.5000000000000000  0.1005001700000000   0.2542542200000000  0.5000000000000000  0.4978572900000000   0.2567806200000000  0.5000000000000000  0.6984006800000000   0.7562276600000000  0.5000000000000000  0.4974226000000000vasp-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     3     5     1 0.000 0.000 0.000