# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/daab6304-2318-4dd2-b2a5-97dd8b96d02b/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 TlBiP2S7 / P2_1/c (14) / materials id 556665](https://mdr.nims.go.jp/datasets/2f4fce23-2dc2-431d-b9ca-12e64cbe0f28)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  56</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 Tl Bi P S   1.0     9.4585529299999997    0.0000000000000000    0.0193024200000000     0.0000000000000000   12.2105022600000002    0.0000000000000000    -0.0517134700000000    0.0000000000000000    8.9832792300000008 Tl Bi P S   4   4   8  28Direct   0.1133098700000000  0.6886558300000001  0.1203608500000000   0.8866901300000000  0.1886558300000000  0.3796391500000000   0.8866901300000000  0.3113441700000000  0.8796391500000000   0.1133098700000000  0.8113441700000000  0.6203608500000000   0.6531336500000000  0.6383576500000000  0.8881525000000000   0.3468663500000000  0.3616423500000000  0.1118475000000000   0.6531336500000000  0.8616423500000000  0.3881525000000000   0.3468663500000000  0.1383576500000000  0.6118475000000000   0.2217102000000000  0.3972469600000000  0.4770084200000000   0.7782898000000000  0.8972469600000000  0.0229915800000000   0.3160037200000000  0.9614158700000000  0.2992218300000000   0.6839962800000000  0.4614158700000000  0.2007781700000000   0.7782898000000000  0.6027530400000001  0.5229915800000000   0.3160037200000000  0.5385841300000000  0.7992218300000000   0.6839962800000000  0.0385841300000000  0.7007781700000000   0.2217102000000000  0.1027530400000000  0.9770084200000000   0.4105298000000000  0.3281466900000000  0.4240108800000000   0.3482352200000000  0.8026198099999999  0.3527745300000000   0.1588271100000000  0.4730283500000000  0.9259409800000000   0.8784076400000000  0.9463438100000000  0.2112594100000000   0.1588271100000000  0.0269716500000000  0.4259409800000000   0.1189274700000000  0.2083676000000000  0.1132208700000000   0.1215923600000000  0.0536561900000000  0.7887405900000000   0.8411728900000000  0.5269716500000000  0.0740590200000000   0.7529559100000001  0.4454725300000000  0.4246676800000000   0.5087318400000000  0.5571540699999999  0.1841966900000000   0.2470440900000000  0.9454725300000000  0.0753323200000000   0.6517647799999999  0.3026198100000000  0.1472254700000000   0.5087318400000000  0.9428459300000001  0.6841966900000001   0.3482352200000000  0.6973801900000001  0.8527745300000000   0.1189274700000000  0.2916324000000000  0.6132208699999999   0.4105298000000000  0.1718533100000000  0.9240108800000000   0.8810725300000000  0.7083676000000000  0.3867791300000000   0.7529559100000001  0.0545274700000000  0.9246676800000000   0.6517647799999999  0.1973801900000000  0.6472254700000000   0.8810725300000000  0.7916324000000000  0.8867791300000000   0.5894702000000001  0.6718533099999999  0.5759891200000000   0.2470440900000000  0.5545274700000000  0.5753323200000000   0.8411728900000000  0.9730283500000000  0.5740590200000000   0.4912681600000000  0.4428459300000000  0.8158033099999999   0.1215923600000000  0.4463438100000000  0.2887405900000000   0.8784076400000000  0.5536561900000000  0.7112594100000000   0.4912681600000000  0.0571540700000000  0.3158033100000000   0.5894702000000001  0.8281466900000000  0.0759891200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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     2 0.000 0.000 0.000