# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/030257fb-45fb-49d5-9607-6a91222db494/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 Ta7InO19 / P-6c2 (188) / materials id 772869](https://mdr.nims.go.jp/datasets/e84d09b5-7196-4869-bb86-e4e50a051fe2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  14</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>   2</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  38</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 Ta In O   1.0     6.1852413000000004    0.0000000000000000    0.0000000000000000    -3.0926206500000002    5.3565760999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.0467649399999992 Ta In O  14   2  38Direct   0.3036607300000000  0.3319044900000000  0.1558038800000000   0.3036607300000000  0.3319044900000000  0.3441961200000000   0.0282437500000000  0.3319044900000000  0.6558038800000000   0.0282437500000000  0.3319044900000000  0.8441961200000000   0.6680955100000000  0.6963392700000000  0.8441961200000000   0.6680955100000000  0.6963392700000000  0.6558038800000000   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.0000000000000000   0.6680955100000000  0.9717562500000000  0.1558038800000000   0.6680955100000000  0.9717562500000000  0.3441961200000000   0.0282437500000000  0.6963392700000000  0.1558038800000000   0.0282437500000000  0.6963392700000000  0.3441961200000000   0.3036607300000000  0.9717562500000000  0.8441961200000000   0.3036607300000000  0.9717562500000000  0.6558038800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.9137405600000000  0.5798437000000001  0.6528130900000000   0.9137405600000000  0.5798437000000001  0.8471869100000000   0.0487409400000000  0.7503321500000000  0.2500000000000000   0.6661031300000000  0.5798437000000001  0.3471869100000000   0.6661031300000000  0.5798437000000001  0.1528130900000000   0.2496678500000000  0.9512590600000000  0.7500000000000000   0.4201563000000000  0.0862594400000000  0.1528130900000000   0.4201563000000000  0.0862594400000000  0.3471869100000000   0.7015912200000001  0.7503321500000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.1360634900000000   0.0000000000000000  0.0000000000000000  0.8639365100000000   0.0000000000000000  0.0000000000000000  0.6360634900000000   0.0000000000000000  0.0000000000000000  0.3639365100000000   0.7015912200000001  0.9512590600000000  0.2500000000000000   0.4201563000000000  0.3338968700000000  0.6528130900000000   0.4201563000000000  0.3338968700000000  0.8471869100000000   0.2496678500000000  0.2984087800000000  0.2500000000000000   0.2684366000000000  0.3683214700000000  0.0553914000000000   0.2684366000000000  0.3683214700000000  0.4446086000000000   0.6661031300000000  0.0862594400000000  0.8471869100000000   0.6661031300000000  0.0862594400000000  0.6528130900000000   0.0487409400000000  0.2984087800000000  0.7500000000000000   0.0998848700000000  0.3683214700000000  0.9446086000000000   0.0998848700000000  0.3683214700000000  0.5553914000000000   0.9137405600000000  0.3338968700000000  0.1528130900000000   0.9137405600000000  0.3338968700000000  0.3471869100000000   0.6316785300000001  0.7315634000000000  0.5553914000000000   0.6316785300000001  0.7315634000000000  0.9446086000000000   0.3333333300000000  0.6666666700000000  0.3368476900000000   0.3333333300000000  0.6666666700000000  0.8368476900000000   0.3333333300000000  0.6666666700000000  0.6631523100000001   0.3333333300000000  0.6666666700000000  0.1631523100000000   0.6316785300000001  0.9001151300000000  0.0553914000000000   0.6316785300000001  0.9001151300000000  0.4446086000000000   0.0998848700000000  0.7315634000000000  0.0553914000000000   0.0998848700000000  0.7315634000000000  0.4446086000000000   0.2684366000000000  0.9001151300000000  0.5553914000000000   0.2684366000000000  0.9001151300000000  0.9446086000000000vasp-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     4     4     1 0.000 0.000 0.000