Mercurial > repos > muon-spectroscopy-computational-project > muspinsim_config

comparison test-data/Basic.magres @ 4:e1e338f56656 draft default tip

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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
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3:331d0776abb4 4:e1e338f56656
1 #$magres-abinitio-v1.0
2 [atoms]
3 units lattice Angstrom
4 lattice 14.18160000000000 0.000000000000000 0.000000000000000 0.000000000000000 14.18160000000000 0.000000000000000 0.000000000000000 0.000000000000000 14.18160000000000
5 units atom Angstrom
6 atom V V 1 1.1225546637 0.0000083005 2.4235003801
7 atom V V 2 12.992710700 0.0000082580 11.807121856
8 atom Si Si 3 7.0855347250 11.815199663 11.815631556
9 atom H:mu H:mu 1 2.3636086201 0.0000259155 1.1817982368
10 [/atoms]
11 [magres]
12 units efg au
13 efg V 1 -0.008877 0.000022 -0.011811 0.000022 -0.030585 0.000005 -0.011811 0.000005 0.039462
14 efg V 2 0.221597 -0.000002 -0.009013 -0.000002 -0.109627 -0.000009 -0.009013 -0.000009 -0.111970
15 efg Si 3 -0.002604 -0.000000 -0.000001 -0.000000 -0.002551 -0.000009 -0.000001 -0.000009 0.005154
16 efg H:mu 1 -0.034266 0.000000 0.000000 0.000000 -0.034268 0.000000 0.000000 0.000000 0.068534
17 [/magres]