# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7174b42a-85aa-4661-a342-60fed522c21b/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 Tl3PbI5 / P2_12_12_1 (19) / materials id 23380](https://mdr.nims.go.jp/datasets/f195f46d-1328-48c6-9951-ce5b32ec2a21)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  48</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 309.185500     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 Tl Pb   1.0     8.7675827099999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.4842591499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.8871080500000001 I Tl Pb  20  12   4Direct   0.7276608300000000  0.6548879100000000  0.8538483100000001   0.2276608300000000  0.8451120900000000  0.1461516900000000   0.2723391700000000  0.1548879100000000  0.6461516899999999   0.7723391700000000  0.3451120900000000  0.3538483100000000   0.2664093100000000  0.2870015500000000  0.2767300500000000   0.7664093100000000  0.2129984500000000  0.7232699499999999   0.7335906900000000  0.7870015500000000  0.2232699500000000   0.2335906900000000  0.7129984500000000  0.7767300500000001   0.9172046300000000  0.8543799800000000  0.6328074800000000   0.4172046300000000  0.6456200200000000  0.3671925200000000   0.0827953700000000  0.3543799800000000  0.8671925200000000   0.5827953699999999  0.1456200200000000  0.1328074800000000   0.5930764200000000  0.5607372300000000  0.6103306300000000   0.0930764200000000  0.9392627700000000  0.3896693700000000   0.4069235800000000  0.0607372300000000  0.8896693700000000   0.9069235800000000  0.4392627700000000  0.1103306300000000   0.0857967800000000  0.4978762400000000  0.5218018300000000   0.5857967800000000  0.0021237600000000  0.4781981700000000   0.9142032200000000  0.9978762400000000  0.9781981700000000   0.4142032200000000  0.5021237599999999  0.0218018300000000   0.7799669300000001  0.7023726600000000  0.4446111600000000   0.2799669300000000  0.7976273400000000  0.5553888400000000   0.2200330700000000  0.2023726600000000  0.0553888400000000   0.7200330699999999  0.2976273400000000  0.9446111600000000   0.9266946300000000  0.1682462100000000  0.5249688900000000   0.4266946300000000  0.3317537900000000  0.4750311100000000   0.0733053700000000  0.6682462100000000  0.9750311100000000   0.5733053699999999  0.8317537900000000  0.0249688900000000   0.9411396300000000  0.0967267400000000  0.2107197700000000   0.4411396300000000  0.4032732600000000  0.7892802300000000   0.0588603700000000  0.5967267400000000  0.2892802300000000   0.5588603700000000  0.9032732600000000  0.7107197700000000   0.5728461600000000  0.4595956800000000  0.2059725400000000   0.0728461600000000  0.0404043200000000  0.7940274600000000   0.4271538400000000  0.9595956800000000  0.2940274600000000   0.9271538400000000  0.5404043199999999  0.7059725400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 309.185500     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     1 0.000 0.000 0.000