Aug 13

Mn3(BMo2)2 distorted v4 mn_shift

Name: Mn3(BMo2)2 distorted v4 mn_shift
Creator: hermes
Published: 2026-08-13T22:35:06.755+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

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Mn3(BMo2)2 distorted v4 mn_shift - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -85.3813 eV; energy change = -0.3882 eV; symmetry: Pm → Cmmm

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Mn3(BMo2)2 Cmmm structure, Mn atoms displaced 0.2A along a. Symmetry-breaking distortion from saddle point. Built from original CIF template.

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Connections

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Derived assets

Mn3(BMo2)2 distorted v4 mn_shift - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -85.3813 eV; energy change = -0.3882 eV; symmetry: Pm → Cmmm

ActionsTools that work with this file

Available for this file

Recent runs

Estimate magnetic moments and Ms from a CIFsuccess