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sci-gui-agent-benchmark/evaluation_examples/data/ovito/test_energy.xyz
2026-03-19 10:08:25 +08:00

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Properties=species:S:1:pos:R:3:Potential_Energy:R:1
O 0.000 0.000 0.000 -0.8520
H 0.957 0.000 -0.240 -0.2341
H -0.957 0.000 -0.240 -0.2341