Features

First, let’s clarify some terminology and concepts used in SAF:

Note

Q. What does “size” mean in this context?

“Size” refers to the average radius of an atom in the crystal structure. The CIF radius is determined by dividing the shortest atomic distance across many .cif files for the same element.

Q. What is the refined radius?

The refined radius is the CIF radius optimized to minimize the least-squares difference between the observed interatomic distances and those calculated from the CIF radius. As a result, the original CIF radius values are adjusted.

There are two primary constraints in this optimization:

1. For ternary compounds, the shortest distances between R–M and M–X are used as target distances. For quaternary compounds, the shortest distances between A-B, B-C, C-D are used as target distances.

2. The refined radius must preserve the size order of the original CIF radius values.

You can optionally turn off the (b) constraint by setting features, uni_features = compute_<composition>_features(file_path, use_size_constraint=False) in main.py the SAF application.

Q. How are the coordination number (CN) features calculated?

The coordination number (CN) features are calculated based on the polyhedra formed by atoms in the crystal structure, using four different methods:

For each atomic site, the first 20 nearest neighbors are considered. The distances to these neighbors are normalized using four methods:

• dist_by_shortest_dist: Normalization by the shortest distance from the site.

• dist_by_CIF_radius_sum: Normalization by the sum of CIF radii.

• dist_by_CIF_radius_refined_sum: Normalization by the sum of refined CIF radii.

• dist_by_Pauling_radius_sum: Normalization by the sum of Pauling radii.

The radius sums are calculated for each element pair involved. For each normalization method, the “maximum gap” is determined as the largest difference between consecutive normalized distances (i.e., the difference between the nth and (n-1)th neighbors). For more information, please visit the cikfit documentation (https://bobleesj.github.io/cifkit).

Q. How are the values of CN_AVG, CN_MIN, and CN_MAX features calculated?

For each atomic site, the CN environment is determined using the four methods described above. For example, for the site Sb1, there are four different polyhedron coordination values. The minimum, maximum, and average of the four different methods are computed for each site.

To calculate CN_MIN*, CN_MAX*, and CN_AVG*, the average of the minimum, maximum, and average of the four different methods are computed across all sites.

If you have any further questions, please feel free to open an issue on the SAF GitHub repository.

Binary

94 binary numerical features

#	Feature	Description
1	Entry	Used to match with CAF data or any other data to merge in one single file
2	formula	Label
3	A	Element A matched with the group
4	B	Element B matched with the group
5	INT_AA_dist	Interatomic distances from CIF
6	INT_BB_dist	Interatomic distances from CIF
7	INT_AB_dist	Interatomic distances from CIF
8	INT_Asize	CIF radius for atom A
9	INT_Bsize	CIF radius for atom B
10	INT_Asize_by_Bsize	Radius ratio (CIF radius)
11	INT_AA_dist_by_2_by_Asize	Default size scale fit
12	INT_BB_dist_by_2_by_Bsize	Default size scale fit
13	INT_AB_dist_by_ABsizes	Default size scale
14	INT_Asize_ref	Refined radius
15	INT_Bsize_ref	Refined radius
16	INT_percent_diff_A_by_100	How much different from default scale
17	INT_percent_diff_B_by_100	How much different from default scale
18	INT_AA_dist_minus_ref_diff	Refined scale fitness (0 means the distance used for refinements)
19	INT_BB_dist_minus_ref_diff	Refined scale fitness (0 means the distance used for refinements)
20	INT_AB_dist_minus_ref_diff	Refined scale fitness (0 means the distance used for refinements)
21	INT_R_factor	R factor for the refinement (least square difference)
22	INT_UNI_shortest_homoatomic_dist	Shortest homoatomic distance
23	INT_UNI_shortest_heteroatomic_dist	Shortest heteroatomic distance
24	INT_UNI_shortest_homoatomic_dist_by_2_by_atom_size	Shortest homoatomic distance by 2 by atom size
25	INT_UNI_shortest_heteroatomic_dist_by_sum_of_atom_sizes	Shortest heteroatomic distance by sum of atom sizes
26	INT_UNI_shortest_homoatomic_dist_by_2_by_refined_atom_size	Shortest homoatomic distance by 2 by refined atom size
27	INT_UNI_shortest_heteroatomic_dist_by_sum_of_refined_atom_sizes	Shortest heteroatomic distance by sum of refined sizes
28	INT_UNI_highest_refined_percent_diff_abs	Highest refined percent difference by 100 (abs value)
29	INT_UNI_lowest_refined_percent_diff_abs	Lowest refined percent difference by 100 (abs value)
30	INT_UNI_packing_efficiency	Packing efficiency in unit cell with refined radius
31	WYC_A_lowest_wyckoff_label	Lowest Wyckoff number for element A
32	WYC_B_lowest_wyckoff_label	Lowest Wyckoff number for element B
33	WYC_identical_lowest_wyckoff_count	Number of sites with the lowest Wyckoff number
34	WYC_A_sites_total	Number of crystallographic sites for element A
35	WYC_B_sites_total	Number of crystallographic sites for element B
36	WYC_A_multiplicity_total	Sum of Wyckoff numbers for element A
37	WYC_B_multiplicity_total	Sum of Wyckoff numbers for element B
38	ENV_A_shortest_dist_count	Number of atoms that are at the shortest distance from atom A
39	ENV_B_shortest_dist_count	Number of atoms that are at the shortest distance from atom B
40	ENV_A_avg_shortest_dist_count	Average number of atoms that are at the shortest distance from atom A (case if multiple sites present)
41	ENV_B_avg_shortest_dist_count	Average number of atoms that are at the shortest distance from atom B (case if multiple sites present)
42	ENV_A_shortest_tol_dist_count	Number of atoms that are at the shortest distance from atom A (with some distance tolerance applied, default 5%)
43	ENV_B_shortest_tol_dist_count	Number of atoms that are at the shortest distance from atom B (with some distance tolerance applied, default 5%)
44	ENV_A_avg_shortest_dist_within_tol_count	Average number of atoms that are at the shortest distance from atom A (case if multiple sites present, with some distance tolerance applied, default 5%)
45	ENV_B_avg_shortest_dist_within_tol_count	Average number of atoms that are at the shortest distance from atom B (case if multiple sites present, with some distance tolerance applied, default 5%)
46	ENV_A_second_by_first_shortest_dist	2nd shortest distance/1st shorted distance for atom A, measures distortion of polyhedron
47	ENV_B_second_by_first_shortest_dist	2nd shortest distance/1st shorted distance for atom B, measures distortion of polyhedron
48	ENV_A_avg_second_by_first_shortest_dist	2nd shortest distance/1st shorted distance for atom A, measures distortion of polyhedron (case if multiple sites present)
49	ENV_B_avg_second_by_first_shortest_dist	2nd shortest distance/1st shorted distance for atom B, measures distortion of polyhedron (case if multiple sites present)
50	ENV_A_second_shortest_dist_count	2nd shortest distance count for atom A
51	ENV_B_second_shortest_dist_count	2nd shortest distance count for atom B
52	ENV_A_avg_second_shortest_dist_count	Average 2nd shortest distance count for atom A
53	ENV_B_avg_second_shortest_dist_count	Average 2nd shortest distance count for atom B
54	ENV_A_homoatomic_dist_by_shortest_dist	A-A distance / shortest distance
55	ENV_B_homoatomic_dist_by_shortest_dist	B-B distance / shortest distance
56	ENV_A_avg_homoatomic_dist_by_shortest_dist	Average A-A distance / shortest distance
57	ENV_B_avg_homoatomic_dist_by_shortest_dist	Average B-B distance / shortest distance
58	ENV_A_count_at_A_shortest_dist	Number of A atoms next to the A atoms at the shortest distance
59	ENV_A_count_at_B_shortest_dist	Number of A atoms next to the B atoms at the shortest distance
60	ENV_A_avg_count_at_A_shortest_dist	Average number of A atoms next to the A atoms at the shortest distance
61	ENV_A_avg_count_at_B_shortest_dist	Average number of A atoms next to the B atoms at the shortest distance
62	ENV_B_count_at_A_shortest_dist	Number of B atoms next to the A atoms at the shortest distance
63	ENV_B_count_at_B_shortest_dist	Number of B atoms next to the B atoms at the shortest distance
64	ENV_B_avg_count_at_A_shortest_dist	Average number of B atoms next to the A atoms at the shortest distance
65	ENV_B_avg_count_at_B_shortest_dist	Average number of B atoms next to the B atoms at the shortest distance
66	CN_AVG_coordination_number	Average coordination number
67	CN_AVG_A_atom_count	Average atom A number within CN
68	CN_AVG_B_atom_count	Average atom B number within CN
69	CN_AVG_polyhedron_volume	Average volume of polyhedra
70	CN_AVG_central_atom_to_center_of_mass_dist	Average distance from the central atom to the center of mass of polyhedron
71	CN_AVG_number_of_edges	Average number of edges of polyhedron
72	CN_AVG_number_of_faces	Average number of faces of polyhedron
73	CN_AVG_shortest_distance_to_face	Average shortest distance from central atom to center of face of polyhedron
74	CN_AVG_shortest_distance_to_edge	Average shortest distance from central atom to middle edge of polyhedron
75	CN_AVG_volume_of_inscribed_sphere	Average volume of inscribed sphere that could be fit in polyhedron
76	CN_AVG_packing_efficiency	Average packing efficiency of polyhedron
77	CN_MIN_coordination_number	Minimum coordination number
78	CN_MIN_A_atom_count	Minimum atom A number within CN
79	CN_MIN_B_atom_count	Minimum atom B number within CN
80	CN_MIN_polyhedron_volume	Minimum volume of polyhedra
81	CN_MIN_central_atom_to_center_of_mass_dist	Minimum distance from the central atom to the center of mass of polyhedron
82	CN_MIN_number_of_edges	Minimum number of edges of polyhedron
83	CN_MIN_number_of_faces	Minimum number of faces of polyhedron
84	CN_MIN_shortest_distance_to_face	Minimum shortest distance from central atom to center of face of polyhedron
85	CN_MIN_shortest_distance_to_edge	Minimum shortest distance from central atom to middle edge of polyhedron
86	CN_MIN_volume_of_inscribed_sphere	Minimum volume of inscribed sphere that could be fit in polyhedron
87	CN_MIN_packing_efficiency	Minimum packing efficiency of polyhedron
88	CN_MAX_coordination_number	Maximum coordination number
89	CN_MAX_A_atom_count	Maximum atom A number within CN
90	CN_MAX_B_atom_count	Maximum atom B number within CN
91	CN_MAX_polyhedron_volume	Maximum volume of polyhedra
92	CN_MAX_central_atom_to_center_of_mass_dist	Maximum distance from the central atom to the center of mass of polyhedron
93	CN_MAX_number_of_edges	Maximum number of edges of polyhedron
94	CN_MAX_number_of_faces	Maximum number of faces of polyhedron
95	CN_MAX_shortest_distance_to_face	Maximum shortest distance from central atom to center of face of polyhedron
96	CN_MAX_shortest_distance_to_edge	Maximum shortest distance from central atom to middle edge of polyhedron
97	CN_MAX_volume_of_inscribed_sphere	Maximum volume of inscribed sphere that could be fit in polyhedron
98	CN_MAX_packing_efficiency	Maximum packing efficiency of polyhedron

Ternary

134 binary numerical features

#	Feature
1	Entry
2	formula
3	R
4	M
5	X
6	INT_RR_dist
7	INT_MM_dist
8	INT_XX_dist
9	INT_RM_dist
10	INT_MX_dist
11	INT_RX_dist
12	INT_Rsize
13	INT_Msize
14	INT_Xsize
15	INT_Rsize_by_Msize
16	INT_Msize_by_Xsize
17	INT_Rsize_by_Xsize
18	INT_RR_dist_by_2_by_Rsize
19	INT_MM_dist_by_2_by_Msize
20	INT_XX_dist_by_2_by_Xsize
21	INT_RM_dist_by_RMsizes
22	INT_MX_dist_by_MXsizes
23	INT_RX_dist_by_RXsizes
24	INT_Rsize_ref
25	INT_Msize_ref
26	INT_Xsize_ref
27	INT_percent_diff_R_by_100
28	INT_percent_diff_M_by_100
29	INT_percent_diff_X_by_100
30	INT_RR_dist_minus_ref_diff
31	INT_MM_dist_minus_ref_diff
32	INT_XX_dist_minus_ref_diff
33	INT_RM_dist_minus_ref_diff
34	INT_MX_dist_minus_ref_diff
35	INT_RX_dist_minus_ref_diff
36	INT_R_factor
37	INT_UNI_shortest_homoatomic_dist
38	INT_UNI_shortest_heteroatomic_dist
39	INT_UNI_shortest_homoatomic_dist_by_2_by_atom_size
40	INT_UNI_shortest_heteroatomic_dist_by_sum_of_atom_sizes
41	INT_UNI_shortest_homoatomic_dist_by_2_by_refined_atom_size
42	INT_UNI_shortest_heteroatomic_dist_by_sum_of_refined_atom_sizes
43	INT_UNI_highest_refined_percent_diff_abs
44	INT_UNI_lowest_refined_percent_diff_abs
45	INT_UNI_packing_efficiency
46	WYC_R_lowest_wyckoff_label
47	WYC_M_lowest_wyckoff_label
48	WYC_X_lowest_wyckoff_label
49	WYC_identical_lowest_wyckoff_count
50	WYC_R_sites_total
51	WYC_M_sites_total
52	WYC_X_sites_total
53	WYC_R_multiplicity_total
54	WYC_M_multiplicity_total
55	WYC_X_multiplicity_total
56	ENV_R_shortest_dist_count
57	ENV_M_shortest_dist_count
58	ENV_X_shortest_dist_count
59	ENV_R_avg_shortest_dist_count
60	ENV_M_avg_shortest_dist_count
61	ENV_X_avg_shortest_dist_count
62	ENV_R_shortest_tol_dist_count
63	ENV_M_shortest_tol_dist_count
64	ENV_X_shortest_tol_dist_count
65	ENV_R_avg_shortest_dist_within_tol_count
66	ENV_M_avg_shortest_dist_within_tol_count
67	ENV_X_avg_shortest_dist_within_tol_count
68	ENV_R_second_by_first_shortest_dist
69	ENV_M_second_by_first_shortest_dist
70	ENV_X_second_by_first_shortest_dist
71	ENV_R_avg_second_by_first_shortest_dist
72	ENV_M_avg_second_by_first_shortest_dist
73	ENV_X_avg_second_by_first_shortest_dist
74	ENV_R_second_shortest_dist_count
75	ENV_M_second_shortest_dist_count
76	ENV_X_second_shortest_dist_count
77	ENV_R_avg_second_shortest_dist_count
78	ENV_M_avg_second_shortest_dist_count
79	ENV_X_avg_second_shortest_dist_count
80	ENV_R_homoatomic_dist_by_shortest_dist
81	ENV_M_homoatomic_dist_by_shortest_dist
82	ENV_X_homoatomic_dist_by_shortest_dist
83	ENV_R_avg_homoatomic_dist_by_shortest_dist
84	ENV_M_avg_homoatomic_dist_by_shortest_dist
85	ENV_X_avg_homoatomic_dist_by_shortest_dist
86	ENV_R_count_at_R_shortest_dist
87	ENV_R_count_at_M_shortest_dist
88	ENV_R_count_at_X_shortest_dist
89	ENV_R_avg_count_at_R_shortest_dist
90	ENV_R_avg_count_at_M_shortest_dist
91	ENV_R_avg_count_at_X_shortest_dist
92	ENV_M_count_at_R_shortest_dist
93	ENV_M_count_at_M_shortest_dist
94	ENV_M_count_at_X_shortest_dist
95	ENV_M_avg_count_at_R_shortest_dist
96	ENV_M_avg_count_at_M_shortest_dist
97	ENV_M_avg_count_at_X_shortest_dist
98	ENV_X_count_at_R_shortest_dist
99	ENV_X_count_at_M_shortest_dist
100	ENV_X_count_at_X_shortest_dist
101	ENV_X_avg_count_at_R_shortest_dist
102	ENV_X_avg_count_at_M_shortest_dist
103	ENV_X_avg_count_at_X_shortest_dist
104	CN_AVG_coordination_number
105	CN_AVG_R_atom_count
106	CN_AVG_M_atom_count
107	CN_AVG_X_atom_count
108	CN_AVG_polyhedron_volume
109	CN_AVG_central_atom_to_center_of_mass_dist
110	CN_AVG_number_of_edges
111	CN_AVG_number_of_faces
112	CN_AVG_shortest_distance_to_face
113	CN_AVG_shortest_distance_to_edge
114	CN_AVG_volume_of_inscribed_sphere
115	CN_AVG_packing_efficiency
116	CN_MIN_coordination_number
117	CN_MIN_R_atom_count
118	CN_MIN_M_atom_count
119	CN_MIN_X_atom_count
120	CN_MIN_polyhedron_volume
121	CN_MIN_central_atom_to_center_of_mass_dist
122	CN_MIN_number_of_edges
123	CN_MIN_number_of_faces
124	CN_MIN_shortest_distance_to_face
125	CN_MIN_shortest_distance_to_edge
126	CN_MIN_volume_of_inscribed_sphere
127	CN_MIN_packing_efficiency
128	CN_MAX_coordination_number
129	CN_MAX_R_atom_count
130	CN_MAX_M_atom_count
131	CN_MAX_X_atom_count
132	CN_MAX_polyhedron_volume
133	CN_MAX_central_atom_to_center_of_mass_dist
134	CN_MAX_number_of_edges
135	CN_MAX_number_of_faces
136	CN_MAX_shortest_distance_to_face
137	CN_MAX_shortest_distance_to_edge
138	CN_MAX_volume_of_inscribed_sphere
139	CN_MAX_packing_efficiency

Quaternary

182 quaternary numerical features

#	Feature
1	Entry
2	Formula
3	A
4	B
5	C
6	D
7	INT_AA_dist
8	INT_BB_dist
9	INT_CC_dist
10	INT_DD_dist
11	INT_AB_dist
12	INT_AC_dist
13	INT_AD_dist
14	INT_BC_dist
15	INT_BD_dist
16	INT_CD_dist
17	INT_Asize
18	INT_Bsize
19	INT_Csize
20	INT_Dsize
21	INT_Asize_by_Bsize
22	INT_Bsize_by_Csize
23	INT_Csize_by_Dsize
24	INT_Asize_by_Csize
25	INT_Asize_by_Dsize
26	INT_Bsize_by_Dsize
27	INT_AA_dist_by_2_by_Asize
28	INT_BB_dist_by_2_by_Bsize
29	INT_CC_dist_by_2_by_Csize
30	INT_DD_dist_by_2_by_Dsize
31	INT_AB_dist_by_ABsizes
32	INT_AC_dist_by_ACsizes
33	INT_AD_dist_by_ADsizes
34	INT_BC_dist_by_BCsizes
35	INT_BD_dist_by_BDsizes
36	INT_CD_dist_by_CDsizes
37	INT_Asize_ref
38	INT_Bsize_ref
39	INT_Csize_ref
40	INT_Dsize_ref
41	INT_percent_diff_A_by_100
42	INT_percent_diff_B_by_100
43	INT_percent_diff_C_by_100
44	INT_percent_diff_D_by_100
45	INT_AA_minus_ref_diff
46	INT_BB_minus_ref_diff
47	INT_CC_minus_ref_diff
48	INT_DD_minus_ref_diff
49	INT_AB_minus_ref_diff
50	INT_AC_minus_ref_diff
51	INT_AD_minus_ref_diff
52	INT_BC_minus_ref_diff
53	INT_BD_minus_ref_diff
54	INT_CD_minus_ref_diff
55	INT_R_factor
56	INT_UNI_shortest_homoatomic_dist
57	INT_UNI_shortest_heteroatomic_dist
58	INT_UNI_shortest_homoatomic_dist_by_2_by_atom_size
59	INT_UNI_shortest_heteroatomic_dist_by_sum_of_atom_sizes
60	INT_UNI_shortest_homoatomic_dist_by_2_by_refined_atom_size
61	INT_UNI_shortest_heteroatomic_dist_by_sum_of_refined_atom_sizes
62	INT_UNI_highest_refined_percent_diff_abs
63	INT_UNI_lowest_refined_percent_diff_abs
64	INT_UNI_refined_packing_efficiency
65	WYK_A_lowest_wyckoff
66	WYK_B_lowest_wyckoff
67	WYK_C_lowest_wyckoff
68	WYK_D_lowest_wyckoff
69	WYK_identical_lowest_wyckoff_count
70	WYK_A_sites_total
71	WYK_B_sites_total
72	WYK_C_sites_total
73	WYK_D_sites_total
74	WYK_A_multiplicity_total
75	WYK_B_multiplicity_total
76	WYK_C_multiplicity_total
77	WYK_D_multiplicity_total
78	ENV_A_shortest_dist_count
79	ENV_B_shortest_dist_count
80	ENV_C_shortest_dist_count
81	ENV_D_shortest_dist_count
82	ENV_A_avg_shortest_dist_count
83	ENV_B_avg_shortest_dist_count
84	ENV_C_avg_shortest_dist_count
85	ENV_D_avg_shortest_dist_count
86	ENV_A_shortest_tol_dist_count
87	ENV_B_shortest_tol_dist_count
88	ENV_C_shortest_tol_dist_count
89	ENV_D_shortest_tol_dist_count
90	ENV_A_avg_shortest_dist_within_tol_count
91	ENV_B_avg_shortest_dist_within_tol_count
92	ENV_C_avg_shortest_dist_within_tol_count
93	ENV_D_avg_shortest_dist_within_tol_count
94	ENV_A_second_by_first_shortest_dist
95	ENV_B_second_by_first_shortest_dist
96	ENV_C_second_by_first_shortest_dist
97	ENV_D_second_by_first_shortest_dist
98	ENV_A_avg_second_by_first_shortest_dist
99	ENV_B_avg_second_by_first_shortest_dist
100	ENV_C_avg_second_by_first_shortest_dist
101	ENV_D_avg_second_by_first_shortest_dist
102	ENV_A_second_shortest_dist_count
103	ENV_B_second_shortest_dist_count
104	ENV_C_second_shortest_dist_count
105	ENV_D_second_shortest_dist_count
106	ENV_A_avg_second_shortest_dist_count
107	ENV_B_avg_second_shortest_dist_count
108	ENV_C_avg_second_shortest_dist_count
109	ENV_D_avg_second_shortest_dist_count
110	ENV_A_homoatomic_dist_by_shortest_dist
111	ENV_B_homoatomic_dist_by_shortest_dist
112	ENV_C_homoatomic_dist_by_shortest_dist
113	ENV_D_homoatomic_dist_by_shortest_dist
114	ENV_A_avg_homoatomic_dist_by_shortest_dist
115	ENV_B_avg_homoatomic_dist_by_shortest_dist
116	ENV_C_avg_homoatomic_dist_by_shortest_dist
117	ENV_D_avg_homoatomic_dist_by_shortest_dist
118	ENV_A_count_at_A_shortest_dist
119	ENV_B_count_at_A_shortest_dist
120	ENV_C_count_at_A_shortest_dist
121	ENV_D_count_at_A_shortest_dist
122	ENV_A_avg_count_at_A_shortest_dist
123	ENV_B_avg_count_at_A_shortest_dist
124	ENV_C_avg_count_at_A_shortest_dist
125	ENV_D_avg_count_at_A_shortest_dist
126	ENV_A_count_at_B_shortest_dist
127	ENV_B_count_at_B_shortest_dist
128	ENV_C_count_at_B_shortest_dist
129	ENV_D_count_at_B_shortest_dist
130	ENV_A_avg_count_at_B_shortest_dist
131	ENV_B_avg_count_at_B_shortest_dist
132	ENV_C_avg_count_at_B_shortest_dist
133	ENV_D_avg_count_at_B_shortest_dist
134	ENV_A_count_at_C_shortest_dist
135	ENV_B_count_at_C_shortest_dist
136	ENV_C_count_at_C_shortest_dist
137	ENV_D_count_at_C_shortest_dist
138	ENV_A_avg_count_at_C_shortest_dist
139	ENV_B_avg_count_at_C_shortest_dist
140	ENV_C_avg_count_at_C_shortest_dist
141	ENV_D_avg_count_at_C_shortest_dist
142	ENV_A_count_at_D_shortest_dist
143	ENV_B_count_at_D_shortest_dist
144	ENV_C_count_at_D_shortest_dist
145	ENV_D_count_at_D_shortest_dist
146	ENV_A_avg_count_at_D_shortest_dist
147	ENV_B_avg_count_at_D_shortest_dist
148	ENV_C_avg_count_at_D_shortest_dist
149	ENV_D_avg_count_at_D_shortest_dist
150	CN_AVG_coordination_number
151	CN_AVG_A_atom_count
152	CN_AVG_B_atom_count
153	CN_AVG_C_atom_count
154	CN_AVG_D_atom_count
155	CN_AVG_polyhedron_volume
156	CN_AVG_central_atom_to_center_of_mass_dist
157	CN_AVG_number_of_edges
158	CN_AVG_number_of_faces
159	CN_AVG_shortest_distance_to_face
160	CN_AVG_shortest_distance_to_edge
161	CN_AVG_volume_of_inscribed_sphere
162	CN_AVG_packing_efficiency
163	CN_MIN_coordination_number
164	CN_MIN_A_atom_count
165	CN_MIN_B_atom_count
166	CN_MIN_C_atom_count
167	CN_MIN_D_atom_count
168	CN_MIN_polyhedron_volume
169	CN_MIN_central_atom_to_center_of_mass_dist
170	CN_MIN_number_of_edges
171	CN_MIN_number_of_faces
172	CN_MIN_shortest_distance_to_face
173	CN_MIN_shortest_distance_to_edge
174	CN_MIN_volume_of_inscribed_sphere
175	CN_MIN_packing_efficiency
176	CN_MAX_coordination_number
177	CN_MAX_A_atom_count
178	CN_MAX_B_atom_count
179	CN_MAX_C_atom_count
180	CN_MAX_D_atom_count
181	CN_MAX_polyhedron_volume
182	CN_MAX_central_atom_to_center_of_mass_dist
183	CN_MAX_number_of_edges
184	CN_MAX_number_of_faces
185	CN_MAX_shortest_distance_to_face
186	CN_MAX_shortest_distance_to_edge
187	CN_MAX_volume_of_inscribed_sphere
188	CN_MAX_packing_efficiency