Mercurial > repos > muon-spectroscopy-computational-project > muspinsim_config
diff test-data/Basic.magres @ 4:e1e338f56656 draft default tip
planemo upload for repository https://github.com/muon-spectroscopy-computational-project/muon-galaxy-tools/main/muspinsim_config commit 70a4d37ecdf5d586703cfc509922311e95d3205c
| author | muon-spectroscopy-computational-project |
|---|---|
| date | Tue, 18 Jul 2023 13:26:20 +0000 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/Basic.magres Tue Jul 18 13:26:20 2023 +0000 @@ -0,0 +1,17 @@ +#$magres-abinitio-v1.0 +[atoms] +units lattice Angstrom +lattice 14.18160000000000 0.000000000000000 0.000000000000000 0.000000000000000 14.18160000000000 0.000000000000000 0.000000000000000 0.000000000000000 14.18160000000000 +units atom Angstrom +atom V V 1 1.1225546637 0.0000083005 2.4235003801 +atom V V 2 12.992710700 0.0000082580 11.807121856 +atom Si Si 3 7.0855347250 11.815199663 11.815631556 +atom H:mu H:mu 1 2.3636086201 0.0000259155 1.1817982368 +[/atoms] +[magres] +units efg au +efg V 1 -0.008877 0.000022 -0.011811 0.000022 -0.030585 0.000005 -0.011811 0.000005 0.039462 +efg V 2 0.221597 -0.000002 -0.009013 -0.000002 -0.109627 -0.000009 -0.009013 -0.000009 -0.111970 +efg Si 3 -0.002604 -0.000000 -0.000001 -0.000000 -0.002551 -0.000009 -0.000001 -0.000009 0.005154 +efg H:mu 1 -0.034266 0.000000 0.000000 0.000000 -0.034268 0.000000 0.000000 0.000000 0.068534 +[/magres] \ No newline at end of file