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The phase stability of Zn 2 NCl is systematically studied by using the CALYPSO swarm structure searching method coupled with first principles calculations under pressure up to 100GPa. The experimental ground state structure Pna2 1 (phase) is confirmed. Furthermore, two new high-pressure structures Pnma (16atoms/cell, phase II) and R−3m (4atoms/cell, phase III) are discovered. Phase...
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