# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/82d9a743-3090-4b0a-bf6f-8772f91d6eab/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 Ta3I7 / Cmce (64) / materials id 23238](https://mdr.nims.go.jp/datasets/35b80540-441f-44a6-a24f-0c2a5cf65970)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 290.767100     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 I Ta   1.0    14.9888032899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.7198267900000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.4562378599999999 I Ta  56  24Direct   0.2500000000000000  0.6385632700000000  0.7500000000000000   0.2500000000000000  0.3614367300000000  0.2500000000000000   0.7500000000000000  0.3614367300000000  0.2500000000000000   0.7500000000000000  0.6385632700000000  0.7500000000000000   0.8763381100000001  0.2249319200000000  0.5145766600000000   0.1236618900000000  0.2750680800000000  0.0145766600000000   0.1236618900000000  0.7249319200000000  0.9854233400000000   0.8763381100000001  0.7750680800000000  0.4854233400000000   0.1236618900000000  0.7750680800000000  0.4854233400000000   0.8763381100000001  0.7249319200000000  0.9854233400000000   0.8763381100000001  0.2750680800000000  0.0145766600000000   0.1236618900000000  0.2249319200000000  0.5145766600000000 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0.7672500600000001   0.5000000000000000  0.8665490499999999  0.2672500600000000   0.5000000000000000  0.1334509500000000  0.7327499399999999   0.5000000000000000  0.3665490500000000  0.2327499400000000   0.6229776499999999  0.9041994300000000  0.7592991800000000   0.8770223500000001  0.0958005700000000  0.2592991800000000   0.8770223500000001  0.9041994300000000  0.7407008200000000   0.6229776499999999  0.0958005700000000  0.2407008200000000   0.3770223500000000  0.0958005700000000  0.2407008200000000   0.1229776500000000  0.9041994300000000  0.7407008200000000   0.1229776500000000  0.0958005700000000  0.2592991800000000   0.3770223500000000  0.9041994300000000  0.7592991800000000   0.0000000000000000  0.1021690600000000  0.4281279600000000   0.0000000000000000  0.3978309400000000  0.9281279600000000   0.0000000000000000  0.6021690600000000  0.0718720400000000   0.0000000000000000  0.8978309400000000  0.5718720400000000   0.3962267200000000  0.5536285800000000  0.6070396700000000   0.1037732800000000  0.4463714200000000  0.1070396700000000   0.1037732800000000  0.5536285800000000  0.8929603300000000   0.3962267200000000  0.4463714200000000  0.3929603300000000   0.6037732800000000  0.4463714200000000  0.3929603300000000   0.8962267200000000  0.5536285800000000  0.8929603300000000   0.8962267200000000  0.4463714200000000  0.1070396700000000   0.6037732800000000  0.5536285800000000  0.6070396700000000   0.5000000000000000  0.6021690600000000  0.4281279600000000   0.5000000000000000  0.8978309400000000  0.9281279600000000   0.5000000000000000  0.1021690600000000  0.0718720400000000   0.5000000000000000  0.3978309400000000  0.5718720400000000   0.8962267200000000  0.0536285800000000  0.6070396700000000   0.6037732800000000  0.9463714200000000  0.1070396700000000   0.6037732800000000  0.0536285800000000  0.8929603300000000   0.8962267200000000  0.9463714200000000  0.3929603300000000   0.1037732800000000  0.9463714200000000  0.3929603300000000   0.3962267200000000  0.0536285800000000  0.8929603300000000   0.3962267200000000  0.9463714200000000  0.1070396700000000   0.1037732800000000  0.0536285800000000  0.6070396700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 290.767100     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     1     2 0.000 0.000 0.000