Aug 13

TCTP-TCSP p1/3 k4 abc1d5 scaffold — Cr6B4Fe4 converged boride variant - relaxed

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Relax a crystal structure

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TCTP-TCSP p1/3 k4 abc1d5 scaffold — Cr6B4Fe4 converged boride variant
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Private screening candidate. Orbit-respecting boride decoration of exact p=1/3,k=4 [1,-1] topology lineage abc1d5f59a7a (Cr framework, B fixed on TCTP roles, Fe on TCSP roles). Local Orb-v3 conservative-20 OMat variable-cell relaxation: converged=true, achieved max force 0.0257 eV/A; B CN9 4/4 and Fe CN12 4/4 survive; projected event vector (3/2 unordered, F/E 6/4) unchanged; symmetry P1 pre/post. MLIP topology survivor only, not DFT or stability evidence. Raw SHA-256 6f5ab982b2cd93641d90b5d8e8ae94e74e9aabc164c5183bc01c0c1bf1edc3de

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Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -121.2111 eV; energy change = -0.0274 eV; symmetry: P2/m → P2/m

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Created by route

Relax a crystal structure

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3

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TCTP-TCSP p1/3 k4 abc1d5 scaffold — Cr6B4Fe4 converged boride variant
Atoms
Private screening candidate. Orbit-respecting boride decoration of exact p=1/3,k=4 [1,-1] topology lineage abc1d5f59a7a (Cr framework, B fixed on TCTP roles, Fe on TCSP roles). Local Orb-v3 conservative-20 OMat variable-cell relaxation: converged=true, achieved max force 0.0257 eV/A; B CN9 4/4 and Fe CN12 4/4 survive; projected event vector (3/2 unordered, F/E 6/4) unchanged; symmetry P1 pre/post. MLIP topology survivor only, not DFT or stability evidence. Raw SHA-256 6f5ab982b2cd93641d90b5d8e8ae94e74e9aabc164c5183bc01c0c1bf1edc3de