# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/58818807-aaf9-4d58-9aeb-e6b7270f95b5/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 TlBi(PSe3)2 / P2_1/c (14) / materials id 567917](https://mdr.nims.go.jp/datasets/aa3481c5-b165-46a9-9c5b-7ed70103d799)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     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>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 Se   1.0    12.2000205099999999    0.0000000000000000   -0.0206806800000000     0.0000000000000000    7.4805273999999997    0.0000000000000000    -3.0491692399999999    0.0000000000000000   22.5364476700000012 Tl Bi P Se   8   8  16  48Direct   0.1571780400000000  0.4211036800000000  0.0775990600000000   0.8428219600000000  0.5788963200000000  0.9224009399999999   0.1571780400000000  0.0788963200000000  0.5775990600000001   0.8428219600000000  0.9211036800000000  0.4224009400000000   0.0842708600000000  0.9080962500000000  0.1757900500000000   0.9157291400000001  0.4080962500000000  0.3242099500000000   0.9157291400000001  0.0919037500000000  0.8242099500000000   0.0842708600000000  0.5919037500000000  0.6757900500000000   0.3036198100000000  0.8572839400000000  0.9229094600000000   0.4350135800000000  0.1358609000000000  0.3250994800000000   0.4350135800000000  0.3641391000000000  0.8250994800000000   0.6963801900000000  0.3572839400000000  0.5770905399999999   0.3036198100000000  0.6427160599999999  0.4229094600000000   0.5649864200000000  0.6358609000000000  0.1749005200000000   0.5649864200000000  0.8641391000000000  0.6749005200000000   0.6963801900000000  0.1427160600000000  0.0770905400000000   0.0996124800000000  0.9053777000000000  0.3470713000000000   0.9003875200000000  0.0946223000000000  0.6529286999999999   0.8346501200000001  0.8719480500000000  0.5916342200000000   0.4184200700000000  0.1296576500000000  0.1566093200000000   0.6423477500000000  0.0952212000000000  0.9045659000000000   0.3576522500000000  0.5952212000000000  0.5954341000000001   0.9003875200000000  0.4053777000000000  0.1529287000000000   0.1653498800000000  0.1280519500000000  0.4083657800000000   0.4184200700000000  0.3703423500000000  0.6566093200000001   0.5815799300000000  0.6296576500000000  0.3433906800000000   0.5815799300000000  0.8703423500000000  0.8433906799999999   0.1653498800000000  0.3719480500000000  0.9083657800000000   0.6423477500000000  0.4047788000000000  0.4045659000000000   0.0996124800000000  0.5946222999999999  0.8470713000000000   0.3576522500000000  0.9047788000000000  0.0954341000000000   0.8346501200000001  0.6280519500000000  0.0916342200000000   0.7774458100000000  0.5142261900000000  0.4676955600000000   0.9581584700000000  0.9962327100000000  0.2881882900000000   0.7753239900000000  0.6775802700000000  0.6547029799999999   0.5527220400000000  0.4963828900000000  0.7205838099999999   0.5527220400000000  0.0036171100000000  0.2205838100000000   0.6974346300000001  0.5076690400000000  0.0295540700000000   0.2225541900000000  0.0142261900000000  0.0323044400000000   0.4942621600000000  0.3089156800000000  0.4426424200000000   0.2833658700000000  0.2765796400000000  0.7028882599999999   0.5216326900000000  0.6730364600000001  0.9042130600000000   0.0418415300000000  0.4962327100000000  0.2118117100000000   0.7166341300000000  0.7234203600000000  0.2971117400000000   0.6829559199999999  0.1980579100000000  0.3427085300000000   0.7514207400000000  0.1860385400000000  0.6928033800000000   0.0305938400000000  0.2629205600000000  0.9506757200000000   0.4783673100000000  0.1730364600000000  0.5957869400000000   0.2833658700000000  0.2234203600000000  0.2028882600000000   0.4942621600000000  0.1910843200000000  0.9426424200000000   0.7166341300000000  0.7765796400000000  0.7971117400000001   0.5057378400000000  0.8089156800000000  0.0573575800000000   0.4783673100000000  0.3269635400000000  0.0957869400000000   0.0672372000000000  0.6911730899999999  0.4097207500000000   0.0672372000000000  0.8088269100000001  0.9097207500000000   0.9327628000000000  0.3088269100000000  0.5902792500000000   0.2485792600000000  0.6860385400000000  0.8071966200000000   0.3170440800000000  0.8019420900000001  0.6572914700000000   0.2485792600000000  0.8139614600000000  0.3071966200000000   0.2225541900000000  0.4857738100000000  0.5323044400000000   0.3170440800000000  0.6980579099999999  0.1572914700000000   0.7514207400000000  0.3139614600000000  0.1928033800000000   0.9327628000000000  0.1911730900000000  0.0902792500000000   0.0305938400000000  0.2370794400000000  0.4506757200000000   0.5057378400000000  0.6910843200000000  0.5573575800000000   0.4472779600000000  0.5036171100000000  0.2794161900000000   0.4472779600000000  0.9963828900000000  0.7794161900000001   0.9581584700000000  0.5037672900000000  0.7881882900000000   0.6974346300000001  0.9923309600000000  0.5295540700000000   0.6829559199999999  0.3019420900000000  0.8427085300000000   0.0418415300000000  0.0037672900000000  0.7118117100000000   0.3025653700000000  0.4923309600000000  0.9704459300000000   0.3025653700000000  0.0076690400000000  0.4704459300000000   0.7753239900000000  0.8224197300000000  0.1547029800000000   0.2246760100000000  0.1775802700000000  0.8452970200000001   0.9694061600000000  0.7370794400000000  0.0493242800000000   0.7774458100000000  0.9857738100000000  0.9676955600000000   0.2246760100000000  0.3224197300000000  0.3452970200000000   0.5216326900000000  0.8269635399999999  0.4042130600000000   0.9694061600000000  0.7629205600000000  0.5493242800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     3     1 0.000 0.000 0.000