Table 2. The key information for the important structures of β-B from the SSW-NN global search. The data listed include the DFT energy (E^DFT, meV per atom) of the structures, the number of filled POSs (B13 to B22), the structure pattern (P₁ to P₆) and the partition function contribution (C%) at different temperatures (K).

Name	E DFT	B13	B16	B17	B18	B19	B20	B21	B22	Pattern	C%
											1000	1500	2000
β-II-1	–0.75	4	2	1	1	0	0	0	0	P1	18.2	8.0	4.2
β-II-2	–0.69	4	2	1	1	0	0	0	0	P1	17.1	7.7	4.1
β-II-3	–0.09	4	2	1	1	0	0	0	0	P1	8.1	4.7	2.8
β-II-4	0.07	4	2	1	1	0	0	0	0	P1	6.6	4.1	2.5
β-II-5	1.18	4	1	1	1	0	1	0	0	P2	11.0	9.8	7.4
β-I-6	1.29	5	2	0	0	0	0	0	0	P3	4.6	4.5	3.5
β-I-7	1.42	5	2	0	0	0	0	0	0	P3	3.9	4.0	3.2
β-II-8	1.53	4	1	1	1	0	1	0	0	P2	7.1	7.3	5.9
β-II-9	1.71	4	1	1	1	0	1	0	0	P2	5.8	6.4	5.3
β-I-10	1.92	5	2	0	0	0	0	0	0	P3	2.1	2.7	2.4
β-II-11	2.51	4	1	1	1	0	1	0	0	P2	2.1	3.3	3.2
β-II-12	2.68	4	1	1	1	0	1	0	0	P2	1.7	2.9	2.9
β-II-13	2.89	4	2	1	1	0	0	0	0	P1	0.2	0.4	0.4
β-II-14	3.4	4	2	1	1	0	0	0	0	P1	0.1	0.3	0.3
β-I-15	4.03	5	1	0	0	1	0	0	0	P4	7.6	18.3	23.2
β-II-17	4.32	4	1	1	1	0	0	1	0	P5	0.2	0.8	1.1
β-III-18	4.42	4	1	0	0	1	1	0	0	P5	0.1	0.3	0.5
β-I-21	4.65	5	1	0	0	0	0	0	2	P5	0.0	0.1	0.2
β-II-26	4.93	4	1	1	1	1	0	0	0	P6	0.0	0.1	0.1
β-II-27	4.98	4	1	1	1	0	1	0	0	P2	0.1	0.4	0.7
β-I-29	5.15	5	1	0	0	1	0	0	0	P4	1.9	7.3	11.7
β-I-34	5.64	5	1	0	0	0	1	0	0	P6	0.0	0.1	0.2