Crystal Structure Prediction and its Application in Earth and Materials Sciences : Appendix2: Low-enthalpy $sp^3$ carbon allotropes from evolutionary metadynamics simulation : Crystallographic data

1 Crystallographic data

Table 10.1: Crystallographic data for B+D, M+D, X+D structures of carbon at zero pressure

B+D, Space group Immm
a=4.228, b=2.513, c=13.118
8m	0.812	0.000	0.778
8m	0.685	0.000	0.111
8m	0.315	0.000	0.560
M+D, Space group P2/m
a=8.848, b=2.520, c=4.250, $\beta$ =99.41 $^\circ$
2m	0.940	0.000	0.842
2m	0.279	0.000	0.758
2m	0.768	0.000	0.912
2m	0.535	0.000	0.177
2n	0.525	0.500	0.678
2n	0.700	0.500	0.738
2n	0.941	0.500	0.618
2n	0.772	0.500	0.438
X+D, Space group C2/m
a=10.104, b=4.861, c=5.901, $\beta$ =102.25 $^\circ$
8j	0.533	0.250	0.264
8j	0.717	0.236	0.736
8j	0.639	0.678	0.117
8j	0.610	0.823	0.882
4i	0.698	0.000	0.565
4i	0.443	0.000	0.580
4i	0.951	0.000	0.576
4i	0.802	0.000	0.409