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Ground state structure of high-energy-density polymeric carbon monoxide

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PHYSICAL REVIEW B 97, 019902(E) (2018)

Erratum: Ground state structure of high-energy-density polymeric carbon monoxide

[Phys. Rev. B 95, 144102 (2017)]

Kang Xia, Jian Sun, Chris J. Pickard, Dennis D. Klug, and Richard J. Needs (Received 17 December 2017; published 5 January 2018)

DOI:10.1103/PhysRevB.97.019902

We have found that the energy of α-CO2 in the published version of our manuscript is incorrect. This single error changes

the values of several quantities compared with values given in the text. Thus in the published version the numbers in the second paragraph on page 3, column 2 and the last sentence in the second paragraph on page 6, column 2 are incorrect. Here we provide the correct values.

We calculate that decomposition of 1 kg of P na21-CO into graphite and α-CO2 will release energy of about 1.9 MJ. The

energy released when 1 kg of P na21-CO reacts with oxygen and converts completely into CO2 is about 5.5 MJ. Therefore,

P na21-CO is calculated to release energy of about 1.3 times that of TNT. This error does not affect the main conclusions of our

paper.

The authors sincerely apologize for the error in the original paper.

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