# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ea4065c8-61bd-4623-850f-f90260515f8c/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 Sr3Sb4S9 / Pna2_1 (33) / materials id 29295](https://mdr.nims.go.jp/datasets/32cd1ce0-6ce7-4981-b807-d8206923d690)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  24</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  32</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 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 S Sr Sb   1.0    16.4383328400000011    0.0000000000000000    0.0000000000000000     0.0000000000000000   23.7493756400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.9656502200000001 S Sr Sb  36  12  16Direct   0.6375966800000000  0.6938713100000000  0.7624883200000000   0.3624033200000000  0.3061286900000000  0.2624883200000000   0.8624033200000000  0.1938713100000000  0.2624883200000000   0.1375966800000000  0.8061286900000000  0.7624883200000000   0.5593585999999999  0.5360008600000000  0.7638323800000000   0.4406414000000000  0.4639991400000000  0.2638323800000000   0.9406414000000000  0.0360008600000000  0.2638323800000000   0.0593586000000000  0.9639991400000000  0.7638323800000000   0.4488848500000000  0.6382147499999999  0.2618763200000000   0.5511151500000000  0.3617852500000000  0.7618763200000001   0.0511151500000000  0.1382147500000000  0.7618763200000001   0.9488848500000000  0.8617852500000001  0.2618763200000000   0.2480442900000000  0.5919273500000000  0.2538234700000000   0.7519557100000001  0.4080726500000000  0.7538234699999999   0.2519557100000000  0.0919273500000000  0.7538234699999999   0.5615421800000000  0.9324289400000000  0.7555867100000000   0.7480442899999999  0.9080726500000000  0.2538234700000000   0.1361589800000000  0.3500462500000000  0.2580866800000000   0.6361589800000000  0.1499537500000000  0.2580866800000000   0.3638410200000000  0.8500462500000000  0.7580866800000000   0.5397929699999999  0.8025683000000000  0.2530631500000000   0.4602070300000000  0.1974317000000000  0.7530631500000000   0.9602070300000000  0.3025683000000000  0.7530631500000000   0.0397929700000000  0.6974317000000000  0.2530631500000000   0.7972695800000000  0.7749522400000000  0.2461009400000000   0.2027304200000000  0.2250477600000000  0.7461009400000000   0.7027304200000000  0.2749522400000000  0.7461009400000000   0.2972695800000000  0.7250477600000000  0.2461009400000000   0.2552237600000000  0.9641099700000000  0.2513383600000000   0.7447762400000000  0.0358900300000000  0.7513383600000000   0.2447762400000000  0.4641099700000000  0.7513383600000000   0.7552237600000000  0.5358900300000000  0.2513383600000000   0.0615421800000000  0.5675710600000000  0.7555867100000000   0.9384578200000000  0.4324289400000000  0.2555867100000000   0.4384578200000000  0.0675710600000000  0.2555867100000000   0.8638410200000000  0.6499537500000000  0.7580866800000000   0.3759443500000000  0.5552741100000000  0.7587073700000000   0.6240556500000001  0.4447258900000000  0.2587073700000000   0.1240556500000000  0.0552741100000000  0.2587073700000000   0.8759443500000000  0.9447258900000000  0.7587073700000000   0.1737059900000000  0.6753484700000000  0.7519929900000000   0.8262940100000000  0.3246515300000000  0.2519929900000000   0.3262940100000000  0.1753484700000000  0.2519929900000000   0.6737059900000000  0.8246515300000000  0.7519929900000000   0.4424691600000000  0.7344455400000001  0.7570047200000000   0.5575308400000001  0.2655544600000000  0.2570047200000000   0.0575308400000000  0.2344455400000000  0.2570047200000000   0.9424691600000000  0.7655544599999999  0.7570047200000000   0.8351814200000001  0.4936526000000000  0.7391607499999999   0.1648185800000000  0.5063474000000000  0.2391607500000000   0.6648185799999999  0.9936526000000000  0.2391607500000000   0.3351814200000000  0.0063474000000000  0.7391607499999999   0.0903771200000000  0.8942237800000000  0.2686749200000000   0.9096228800000000  0.1057762200000000  0.7686749200000000   0.4096228800000000  0.3942237800000000  0.7686749200000000   0.5903771200000000  0.6057762200000000  0.2686749200000000   0.2553642000000000  0.8236872200000001  0.2204960700000000   0.7446358000000000  0.1763127800000000  0.7204960700000000   0.2446358000000000  0.3236872200000000  0.7204960700000000   0.7553642000000000  0.6763127799999999  0.2204960700000000   0.4700505300000000  0.8939279300000000  0.2258668100000000   0.5299494700000000  0.1060720700000000  0.7258668100000000   0.0299494700000000  0.3939279300000000  0.7258668100000000   0.9700505300000000  0.6060720700000000  0.2258668100000000vasp-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     1     1     5 0.000 0.000 0.000