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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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#$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]