# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b1eeccb3-775c-4ca7-a303-830b02953f7d/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 Te2Pb3(ClO3)2 / C2/m (12) / materials id 554952](https://mdr.nims.go.jp/datasets/9aa441a4-3dca-450f-8cd2-5644da246fd1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  24</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</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 Te Pb Cl O   1.0    16.3301114600000012    0.0000000000000000    0.1737312900000000     0.0000000000000000    5.6032333200000002    0.0000000000000000    -2.4847289600000000    0.0000000000000000   10.5136720799999992 Te Pb Cl O   8  12   8  24Direct   0.1042734300000000  0.5000000000000000  0.5495317399999999   0.1271462500000000  0.0000000000000000  0.0982822600000000   0.3728537500000000  0.5000000000000000  0.9017177400000000   0.3957265700000000  0.0000000000000000  0.4504682600000000   0.6042734300000000  0.0000000000000000  0.5495317399999999   0.6271462500000000  0.5000000000000000  0.0982822600000000   0.8728537500000000  0.0000000000000000  0.9017177400000000   0.8957265700000000  0.5000000000000000  0.4504682600000000   0.3390308100000000  0.0000000000000000  0.1043201000000000   0.2605521600000000  0.0000000000000000  0.7002918200000000   0.1609691900000000  0.5000000000000000  0.8956799000000000   0.0201170800000000  0.0000000000000000  0.6999911700000000   0.4798829200000000  0.5000000000000000  0.3000088300000000   0.2394478400000000  0.5000000000000000  0.2997081800000000   0.8390308100000000  0.5000000000000000  0.1043201000000000   0.7605521600000000  0.5000000000000000  0.7002918200000000   0.6609691900000000  0.0000000000000000  0.8956799000000000   0.5201170800000000  0.5000000000000000  0.6999911700000000   0.9798829200000000  0.0000000000000000  0.3000088300000000   0.7394478400000000  0.0000000000000000  0.2997081800000000   0.3164477900000000  0.5000000000000000  0.5989070500000000   0.4568265700000000  0.0000000000000000  0.7952820300000000   0.0431734300000000  0.5000000000000000  0.2047179700000000   0.1835522100000000  0.0000000000000000  0.4010929500000000   0.8164477900000000  0.0000000000000000  0.5989070500000000   0.9568265700000000  0.5000000000000000  0.7952820300000000   0.5431734300000000  0.0000000000000000  0.2047179700000000   0.6835522100000000  0.5000000000000000  0.4010929500000000   0.2107048700000000  0.2419050200000000  0.1147625200000000   0.1009389300000000  0.0000000000000000  0.9201196400000000   0.3668129700000000  0.2356984100000000  0.3151642500000000   0.2892951300000000  0.2580949800000000  0.8852374800000000   0.1331870300000000  0.7356984100000000  0.6848357500000000   0.2107048700000000  0.7580949800000000  0.1147625200000000   0.3668129700000000  0.7643015900000000  0.3151642500000000   0.1331870300000000  0.2643015900000000  0.6848357500000000   0.0000000000000000  0.7176258400000000  0.5000000000000000   0.3990610700000000  0.5000000000000000  0.0798803600000000   0.2892951300000000  0.7419050200000000  0.8852374800000000   0.0000000000000000  0.2823741600000000  0.5000000000000000   0.7107048700000000  0.7419050200000000  0.1147625200000000   0.6009389300000000  0.5000000000000000  0.9201196400000000   0.8668129700000000  0.7356984100000000  0.3151642500000000   0.7892951300000000  0.7580949800000000  0.8852374800000000   0.6331870300000000  0.2356984100000000  0.6848357500000000   0.7107048700000000  0.2580949800000000  0.1147625200000000   0.8668129700000000  0.2643015900000000  0.3151642500000000   0.6331870300000000  0.7643015900000000  0.6848357500000000   0.5000000000000000  0.2176258400000000  0.5000000000000000   0.8990610700000000  0.0000000000000000  0.0798803600000000   0.7892951300000000  0.2419050200000000  0.8852374800000000   0.5000000000000000  0.7823741600000000  0.5000000000000000vasp-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     1     4     2 0.000 0.000 0.000