Features
Here are lists of features generated for binary, ternary, and quaternary formulas. To learn more about the elemental properties, please read our paper at https://doi.org/10.1016/j.dib.2024.110178.
Binary
NdSi2
is an example.
# |
Feature |
Value |
---|---|---|
1 |
formula |
NdSi2 |
2 |
index_A |
1.0 |
3 |
index_B |
2.0 |
4 |
index_A_norm |
0.333333 |
5 |
index_B_norm |
0.666667 |
6 |
index_max |
2.0 |
7 |
index_min |
1.0 |
8 |
index_avg |
1.5 |
9 |
atomic_weight_A+B_weighted |
200.41299999999998 |
10 |
atomic_weight_A/B |
5.135817414680173 |
11 |
atomic_weight_A-B |
116.1565 |
12 |
period_A |
6 |
13 |
period_B |
3 |
14 |
group_A |
3 |
15 |
group_B |
14 |
16 |
group_A-B |
-11 |
17 |
Mendeleev_number_A |
19 |
18 |
Mendeleev_number_B |
78 |
19 |
Mendeleev_number_A-B |
-59 |
20 |
valencee_total_A |
6 |
21 |
valencee_total_B |
4 |
22 |
valencee_total_A-B |
2 |
23 |
valencee_total_A+B |
10 |
24 |
valencee_total_A+B_weighted |
14.0 |
25 |
valencee_total_A+B_weighted_norm |
4.666666 |
26 |
unpaired_electrons_A |
4 |
27 |
unpaired_electrons_B |
2 |
28 |
unpaired_electrons_A-B |
2 |
29 |
unpaired_electrons_A+B |
6 |
30 |
unpaired_electrons_A+B_weighted |
8.0 |
31 |
unpaired_electrons_A+B_weighted_norm |
2.666666 |
32 |
Gilman_A |
3 |
33 |
Gilman_B |
4 |
34 |
Gilman_A-B |
-1 |
35 |
Gilman_A+B |
7 |
36 |
Gilman_A+B_weighted |
11.0 |
37 |
Gilman_A+B_weighted_norm |
3.666667 |
38 |
Z_eff_A |
3.822 |
39 |
Z_eff_B |
2.321 |
40 |
Z_eff_A-B |
1.501 |
41 |
Z_eff_A/B |
1.6467040068935803 |
42 |
Z_eff_max |
3.822 |
43 |
Z_eff_min |
2.321 |
44 |
Z_eff_avg |
3.0715000000000003 |
45 |
Z_eff_A+B_weighted_norm |
2.8213328330000005 |
46 |
ionization_energy_A |
5.525 |
47 |
ionization_energy_B |
8.1517 |
48 |
ionization_energy_A-B |
-2.6266999999999996 |
49 |
ionization_energy_A/B |
0.6777727345216336 |
50 |
ionization_energy_max |
8.1517 |
51 |
ionization_energy_min |
5.525 |
52 |
ionization_energy_avg |
6.83835 |
53 |
ionization_energy_A+B_weighted_norm |
7.2761342089 |
54 |
coordination_number_A |
12 |
55 |
coordination_number_B |
4 |
56 |
coordination_number_A-B |
8 |
57 |
ratio_closest_A |
0.5 |
58 |
ratio_closest_B |
1.0 |
59 |
ratio_closest_max |
1.0 |
60 |
ratio_closest_min |
0.5 |
61 |
ratio_closest_avg |
0.75 |
62 |
polyhedron_distortion_A |
0.992 |
63 |
polyhedron_distortion_B |
1.0 |
64 |
polyhedron_distortion_max |
1.0 |
65 |
polyhedron_distortion_min |
0.992 |
66 |
polyhedron_distortion_avg |
0.996 |
67 |
CIF_radius_A |
1.813 |
68 |
CIF_radius_B |
1.176 |
69 |
CIF_radius_A-B |
0.637 |
70 |
CIF_radius_A/B |
1.5416666666666667 |
71 |
CIF_radius_avg |
1.4945 |
72 |
CIF_radius_A+B_weighted_norm |
1.388333121 |
73 |
Pauling_radius_CN12_A |
1.818 |
74 |
Pauling_radius_CN12_B |
1.316 |
75 |
Pauling_radius_CN12_A-B |
0.502 |
76 |
Pauling_radius_CN12_A/B |
1.3814589665653496 |
77 |
Pauling_radius_CN12_avg |
1.5670000000000002 |
78 |
Pauling_radius_CN12_A+B_weighted_norm |
1.388333121 |
79 |
Pauling_EN_A |
1.14 |
80 |
Pauling_EN_B |
1.9 |
81 |
Pauling_EN_A-B |
-0.76 |
82 |
Pauling_EN_A/B |
0.6 |
83 |
Pauling_EN_max |
1.9 |
84 |
Pauling_EN_min |
1.14 |
85 |
Pauling_EN_avg |
1.52 |
86 |
Pauling_EN_A+B_weighted_norm |
1.64666692 |
87 |
Martynov_Batsanov_EN_A |
1.2 |
88 |
Martynov_Batsanov_EN_B |
1.98 |
89 |
Martynov_Batsanov_EN_A-B |
-0.78 |
90 |
Martynov_Batsanov_EN_A/B |
0.6060606060606061 |
91 |
Martynov_Batsanov_EN_max |
1.98 |
92 |
Martynov_Batsanov_EN_min |
1.2 |
93 |
Martynov_Batsanov_EN_avg |
1.5899999999999999 |
94 |
Martynov_Batsanov_EN_A+B_weighted_norm |
1.72000026 |
95 |
melting_point_K_A |
1289.15 |
96 |
melting_point_K_B |
1683.15 |
97 |
melting_point_K_A-B |
-394.0 |
98 |
melting_point_K_A/B |
0.7659150996643199 |
99 |
melting_point_K_max |
1683.15 |
100 |
melting_point_K_min |
1289.15 |
101 |
melting_point_K_avg |
1486.15 |
102 |
melting_point_K_A+B_weighted_norm |
1551.816798 |
103 |
density_A |
7.0 |
104 |
density_B |
2.33 |
105 |
density_A-B |
4.67 |
106 |
density_A/B |
3.004291845493562 |
107 |
density_max |
7.0 |
108 |
density_min |
2.33 |
109 |
density_avg |
4.665 |
110 |
density_A+B_weighted_norm |
3.88666511 |
111 |
specific_heat_A |
0.19 |
112 |
specific_heat_B |
0.71 |
113 |
specific_heat_A-B |
-0.52 |
114 |
specific_heat_A/B |
0.26760563380281693 |
115 |
specific_heat_max |
0.71 |
116 |
specific_heat_min |
0.19 |
117 |
specific_heat_avg |
0.44999999999999996 |
118 |
specific_heat_A+B_weighted_norm |
0.53666684 |
119 |
cohesive_energy_A |
3.4 |
120 |
cohesive_energy_B |
4.63 |
121 |
cohesive_energy_A-B |
-1.23 |
122 |
cohesive_energy_A/B |
0.734341252699784 |
123 |
cohesive_energy_max |
4.63 |
124 |
cohesive_energy_min |
3.4 |
125 |
cohesive_energy_avg |
4.015 |
126 |
cohesive_energy_A+B_weighted_norm |
4.22000041 |
127 |
bulk_modulus_A |
31.8 |
128 |
bulk_modulus_B |
98.0 |
129 |
bulk_modulus_A-B |
-66.2 |
130 |
bulk_modulus_A/B |
0.32448979591836735 |
131 |
bulk_modulus_max |
98.0 |
132 |
bulk_modulus_min |
31.8 |
133 |
bulk_modulus_avg |
64.9 |
134 |
bulk_modulus_A+B_weighted_norm |
75.9333554 |
Ternary
NdSi2Th2
is an example.
# |
Feature |
Value |
---|---|---|
1 |
formula |
NdSi2Th2 |
2 |
index_R |
1.0 |
3 |
index_M |
2.0 |
4 |
index_X |
2.0 |
5 |
index_R_norm |
0.2 |
6 |
index_M_norm |
0.4 |
7 |
index_X_norm |
0.4 |
8 |
index_max |
2.0 |
9 |
index_min |
1.0 |
10 |
index_avg |
1.6666666666666667 |
11 |
atomic_weight_RMX_sum_weighted |
664.4892 |
12 |
atomic_weight_R/M |
5.135817414680173 |
13 |
atomic_weight_M/X |
0.12103831224268774 |
14 |
atomic_weight_R/X |
0.6216306718594921 |
15 |
atomic_number_R-M |
46 |
16 |
atomic_number_M-X |
-76 |
17 |
atomic_number_R-X |
-30 |
18 |
atomic_number_RMX_avg |
54.666666666666664 |
19 |
atomic_number_RMX_avg_weighted |
53.6 |
20 |
atomic_number_RM_avg |
37.0 |
21 |
atomic_number_MX_avg |
52.0 |
22 |
atomic_number_RX_avg |
75.0 |
23 |
period_R |
6 |
24 |
period_M |
3 |
25 |
period_X |
7 |
26 |
period_RMX_sum_weighted_norm |
5.200000000000001 |
27 |
period_RM_sum_weighted_norm |
4.0 |
28 |
period_MX_sum_weighted_norm |
5.0 |
29 |
period_RX_sum_weighted_norm |
6.666666666666666 |
30 |
group_R |
3 |
31 |
group_M |
14 |
32 |
group_X |
3 |
33 |
group_R-M |
-11 |
34 |
group_M-X |
11 |
35 |
group_R-X |
0 |
36 |
group_RMX_sum_weighted_norm |
7.400000000000001 |
37 |
group_RM_sum_weighted_norm |
10.333333333333334 |
38 |
group_MX_sum_weighted_norm |
8.5 |
39 |
group_RX_sum_weighted_norm |
3.0 |
40 |
Mendeleev_number_R |
19 |
41 |
Mendeleev_number_M |
78 |
42 |
Mendeleev_number_X |
16 |
43 |
Mendeleev_number_R-M |
-59 |
44 |
Mendeleev_number_M-X |
62 |
45 |
Mendeleev_number_R-X |
3 |
46 |
Mendeleev_number_RMX_avg |
37.666666666666664 |
47 |
Mendeleev_number_RMX_avg_weighted |
41.4 |
48 |
Mendeleev_number_RM_avg |
48.5 |
49 |
Mendeleev_number_MX_avg |
47.0 |
50 |
Mendeleev_number_RX_avg |
17.5 |
51 |
Mendeleev_number_RM_sum_weighted_norm |
58.33333333333332 |
52 |
Mendeleev_number_MX_sum_weighted_norm |
47.0 |
53 |
Mendeleev_number_RX_sum_weighted_norm |
17.0 |
54 |
valencee_total_R |
6 |
55 |
valencee_total_M |
4 |
56 |
valencee_total_X |
4 |
57 |
valencee_total_RMX_sum |
14 |
58 |
valencee_total_RMX_sum_weighted |
22.0 |
59 |
valencee_total_RMX_sum_weighted_norm |
4.4 |
60 |
valencee_total_RM_sum_weighted_norm |
4.666666666666666 |
61 |
valencee_total_MX_sum_weighted_norm |
4.0 |
62 |
valencee_total_RX_sum_weighted_norm |
4.666666666666666 |
63 |
unpaired_electrons_R |
4 |
64 |
unpaired_electrons_M |
2 |
65 |
unpaired_electrons_X |
2 |
66 |
unpaired_electrons_RMX_sum |
8 |
67 |
unpaired_electrons_RMX_sum_weighted |
12.0 |
68 |
unpaired_electrons_RMX_sum_weighted_norm |
2.4000000000000004 |
69 |
unpaired_electrons_RM_sum_weighted_norm |
2.6666666666666665 |
70 |
unpaired_electrons_MX_sum_weighted_norm |
2.0 |
71 |
unpaired_electrons_RX_sum_weighted_norm |
2.6666666666666665 |
72 |
Gilman_R |
3 |
73 |
Gilman_M |
4 |
74 |
Gilman_X |
2 |
75 |
Gilman_RMX_sum |
9 |
76 |
Gilman_RMX_sum_weighted |
15.0 |
77 |
Gilman_RMX_sum_weighted_norm |
3.0 |
78 |
Gilman_RM_sum_weighted_norm |
3.6666666666666665 |
79 |
Gilman_MX_sum_weighted_norm |
3.0000000000000004 |
80 |
Gilman_RX_sum_weighted_norm |
2.333333333333333 |
81 |
Z_eff_R |
3.822 |
82 |
Z_eff_M |
2.321 |
83 |
Z_eff_X |
4.679 |
84 |
Z_eff_R/M |
1.6467040068935803 |
85 |
Z_eff_M/X |
0.4960461637101945 |
86 |
Z_eff_R/X |
0.8168412053857661 |
87 |
Z_eff_max |
4.679 |
88 |
Z_eff_min |
2.321 |
89 |
Z_eff_avg |
3.6073333333333335 |
90 |
ionization_energy_R |
5.525 |
91 |
ionization_energy_M |
8.1517 |
92 |
ionization_energy_X |
6.3067 |
93 |
ionization_energy_R/M |
0.6777727345216336 |
94 |
ionization_energy_M/X |
1.2925460224840248 |
95 |
ionization_energy_R/X |
0.8760524521540584 |
96 |
ionization_energy_max |
8.1517 |
97 |
ionization_energy_min |
5.525 |
98 |
ionization_energy_avg |
6.661133333333333 |
99 |
coordination_number_R |
12 |
100 |
coordination_number_M |
4 |
101 |
coordination_number_X |
12 |
102 |
coordination_number_R/M |
3.0 |
103 |
coordination_number_M/X |
0.3333333333333333 |
104 |
coordination_number_R/X |
1.0 |
105 |
coordination_number_max |
12 |
106 |
coordination_number_min |
4 |
107 |
coordination_number_avg |
9.333333333333334 |
108 |
ratio_closest_R |
0.5 |
109 |
ratio_closest_M |
1.0 |
110 |
ratio_closest_X |
1.0 |
111 |
ratio_closest_R/M |
0.5 |
112 |
ratio_closest_M/X |
1.0 |
113 |
ratio_closest_R/X |
0.5 |
114 |
ratio_closest_max |
1.0 |
115 |
ratio_closest_min |
0.5 |
116 |
ratio_closest_avg |
0.8333333333333334 |
117 |
polyhedron_distortion_R |
0.992 |
118 |
polyhedron_distortion_M |
1.0 |
119 |
polyhedron_distortion_X |
1.0 |
120 |
polyhedron_distortion_R/M |
0.992 |
121 |
polyhedron_distortion_M/X |
1.0 |
122 |
polyhedron_distortion_R/X |
0.992 |
123 |
polyhedron_distortion_max |
1.0 |
124 |
polyhedron_distortion_min |
0.992 |
125 |
polyhedron_distortion_avg |
0.9973333333333333 |
126 |
CIF_radius_R |
1.813 |
127 |
CIF_radius_M |
1.176 |
128 |
CIF_radius_X |
1.798 |
129 |
CIF_radius_R/M |
1.5416666666666667 |
130 |
CIF_radius_M/X |
0.6540600667408231 |
131 |
CIF_radius_R/X |
1.0083426028921023 |
132 |
CIF_radius_max |
1.813 |
133 |
CIF_radius_min |
1.176 |
134 |
CIF_radius_avg |
1.5956666666666666 |
135 |
Pauling_radius_CN12_R |
1.818 |
136 |
Pauling_radius_CN12_M |
1.316 |
137 |
Pauling_radius_CN12_X |
1.795 |
138 |
Pauling_radius_CN12_R/M |
1.3814589665653496 |
139 |
Pauling_radius_CN12_M/X |
0.7331476323119778 |
140 |
Pauling_radius_CN12_R/X |
1.0128133704735376 |
141 |
Pauling_radius_CN12_max |
1.818 |
142 |
Pauling_radius_CN12_min |
1.316 |
143 |
Pauling_radius_CN12_avg |
1.643 |
144 |
Pauling_EN_R |
1.14 |
145 |
Pauling_EN_M |
1.9 |
146 |
Pauling_EN_X |
1.3 |
147 |
Pauling_EN_R/M |
0.6 |
148 |
Pauling_EN_M/X |
1.4615384615384615 |
149 |
Pauling_EN_R/X |
0.8769230769230768 |
150 |
Pauling_EN_max |
1.9 |
151 |
Pauling_EN_min |
1.14 |
152 |
Pauling_EN_avg |
1.4466666666666665 |
153 |
Martynov_Batsanov_EN_R |
1.2 |
154 |
Martynov_Batsanov_EN_M |
1.98 |
155 |
Martynov_Batsanov_EN_X |
1.3 |
156 |
Martynov_Batsanov_EN_R/M |
0.6060606060606061 |
157 |
Martynov_Batsanov_EN_M/X |
1.523076923076923 |
158 |
Martynov_Batsanov_EN_R/X |
0.923076923076923 |
159 |
Martynov_Batsanov_EN_max |
1.98 |
160 |
Martynov_Batsanov_EN_min |
1.2 |
161 |
Martynov_Batsanov_EN_avg |
1.4933333333333332 |
162 |
melting_point_K_R |
1289.15 |
163 |
melting_point_K_M |
1683.15 |
164 |
melting_point_K_X |
2023.15 |
165 |
melting_point_K_R/M |
0.7659150996643199 |
166 |
melting_point_K_M/X |
0.831945233917406 |
167 |
melting_point_K_R/X |
0.6371994167511059 |
168 |
melting_point_K_max |
2023.15 |
169 |
melting_point_K_min |
1289.15 |
170 |
melting_point_K_avg |
1665.1500000000003 |
171 |
density_R |
7.0 |
172 |
density_M |
2.33 |
173 |
density_X |
11.7 |
174 |
density_R/M |
3.004291845493562 |
175 |
density_M/X |
0.19914529914529916 |
176 |
density_R/X |
0.5982905982905983 |
177 |
density_max |
11.7 |
178 |
density_min |
2.33 |
179 |
density_avg |
7.010000000000001 |
180 |
specific_heat_R |
0.19 |
181 |
specific_heat_M |
0.71 |
182 |
specific_heat_X |
0.12 |
183 |
specific_heat_R/M |
0.26760563380281693 |
184 |
specific_heat_M/X |
5.916666666666667 |
185 |
specific_heat_R/X |
1.5833333333333335 |
186 |
specific_heat_max |
0.71 |
187 |
specific_heat_min |
0.12 |
188 |
specific_heat_avg |
0.34 |
189 |
cohesive_energy_R |
3.4 |
190 |
cohesive_energy_M |
4.63 |
191 |
cohesive_energy_X |
6.2 |
192 |
cohesive_energy_R/M |
0.734341252699784 |
193 |
cohesive_energy_M/X |
0.746774193548387 |
194 |
cohesive_energy_R/X |
0.5483870967741935 |
195 |
cohesive_energy_max |
6.2 |
196 |
cohesive_energy_min |
3.4 |
197 |
cohesive_energy_avg |
4.743333333333333 |
198 |
bulk_modulus_R |
31.8 |
199 |
bulk_modulus_M |
98.0 |
200 |
bulk_modulus_X |
54.0 |
201 |
bulk_modulus_R/M |
0.32448979591836735 |
202 |
bulk_modulus_M/X |
1.8148148148148149 |
203 |
bulk_modulus_R/X |
0.5888888888888889 |
204 |
bulk_modulus_max |
98.0 |
205 |
bulk_modulus_min |
31.8 |
206 |
bulk_modulus_avg |
61.26666666666667 |
Quaternary
YNdThSi2
is an example.
# |
Feature |
Value |
---|---|---|
1 |
formula |
YNdThSi2 |
2 |
index_A |
1.0 |
3 |
index_B |
1.0 |
4 |
index_C |
1.0 |
5 |
index_D |
2.0 |
6 |
index_A_norm |
0.2 |
7 |
index_B_norm |
0.2 |
8 |
index_C_norm |
0.2 |
9 |
index_D_norm |
0.4 |
10 |
index_max |
2.0 |
11 |
index_min |
1.0 |
12 |
index_avg |
1.25 |
13 |
atomic_weight_ABCD_sum_weighted |
521.35694 |
14 |
atomic_weight_A/B |
0.6163658296473982 |
15 |
atomic_weight_A/C |
0.3831519047949453 |
16 |
atomic_weight_A/D |
3.1655423617169003 |
17 |
atomic_weight_B/C |
0.6216306718594921 |
18 |
atomic_weight_B/D |
5.135817414680173 |
19 |
atomic_weight_C/D |
8.261846860479606 |
20 |
atomic_number_A-B |
-21 |
21 |
atomic_number_A-C |
-51 |
22 |
atomic_number_A-D |
25 |
23 |
atomic_number_B-C |
-30 |
24 |
atomic_number_B-D |
46 |
25 |
atomic_number_C-D |
76 |
26 |
atomic_number_ABCD_avg |
50.75 |
27 |
atomic_number_ABCD_avg_weighted |
43.4 |
28 |
atomic_number_AB_avg |
49.5 |
29 |
atomic_number_AC_avg |
64.5 |
30 |
atomic_number_AD_avg |
26.5 |
31 |
atomic_number_BC_avg |
75.0 |
32 |
atomic_number_BD_avg |
37.0 |
33 |
atomic_number_CD_avg |
52.0 |
34 |
period_A |
5 |
35 |
period_B |
6 |
36 |
period_C |
7 |
37 |
period_D |
3 |
38 |
period_ABCD_sum_weighted_norm |
4.800000000000001 |
39 |
period_AB_sum_weighted_norm |
5.5 |
40 |
period_AC_sum_weighted_norm |
6.000000000000001 |
41 |
period_AD_sum_weighted_norm |
3.6666666666666665 |
42 |
period_BC_sum_weighted_norm |
6.500000000000001 |
43 |
period_BD_sum_weighted_norm |
4.0 |
44 |
period_CD_sum_weighted_norm |
4.333333333333334 |
45 |
group_A |
3 |
46 |
group_B |
3 |
47 |
group_C |
3 |
48 |
group_D |
14 |
49 |
group_A-B |
0 |
50 |
group_A-C |
0 |
51 |
group_A-D |
-11 |
52 |
group_B-C |
0 |
53 |
group_B-D |
-11 |
54 |
group_C-D |
-11 |
55 |
group_ABCD_sum_weighted_norm |
7.4 |
56 |
group_AB_sum_weighted_norm |
3.0000000000000004 |
57 |
group_AC_sum_weighted_norm |
3.0000000000000004 |
58 |
group_AD_sum_weighted_norm |
10.333333333333334 |
59 |
group_BC_sum_weighted_norm |
3.0000000000000004 |
60 |
group_BD_sum_weighted_norm |
10.333333333333334 |
61 |
group_CD_sum_weighted_norm |
10.333333333333334 |
62 |
Mendeleev_number_A |
12 |
63 |
Mendeleev_number_B |
19 |
64 |
Mendeleev_number_C |
16 |
65 |
Mendeleev_number_D |
78 |
66 |
Mendeleev_number_A-B |
-7 |
67 |
Mendeleev_number_A-C |
-4 |
68 |
Mendeleev_number_A-D |
-66 |
69 |
Mendeleev_number_B-C |
3 |
70 |
Mendeleev_number_B-D |
-59 |
71 |
Mendeleev_number_C-D |
-62 |
72 |
Mendeleev_number_ABCD_avg |
31.25 |
73 |
Mendeleev_number_ABCD_avg_weighted |
40.6 |
74 |
Mendeleev_number_AB_avg |
15.5 |
75 |
Mendeleev_number_AC_avg |
14.0 |
76 |
Mendeleev_number_AD_avg |
45.0 |
77 |
Mendeleev_number_BC_avg |
17.5 |
78 |
Mendeleev_number_BD_avg |
48.5 |
79 |
Mendeleev_number_CD_avg |
47.0 |
80 |
Mendeleev_number_AB_weighted_norm |
15.500000000000002 |
81 |
Mendeleev_number_AC_weighted_norm |
14.0 |
82 |
Mendeleev_number_AD_weighted_norm |
55.99999999999999 |
83 |
Mendeleev_number_BC_weighted_norm |
17.5 |
84 |
Mendeleev_number_BD_weighted_norm |
58.33333333333332 |
85 |
Mendeleev_number_CD_weighted_norm |
57.333333333333336 |
86 |
valencee_total_A |
3 |
87 |
valencee_total_B |
6 |
88 |
valencee_total_C |
4 |
89 |
valencee_total_D |
4 |
90 |
valencee_total_ABCD_sum |
17 |
91 |
valencee_total_ABCD_sum_weighted |
21.0 |
92 |
valencee_total_ABCD_sum_weighted_norm |
4.200000000000001 |
93 |
valencee_total_AB_sum_weighted_norm |
4.5 |
94 |
valencee_total_AC_sum_weighted_norm |
3.5 |
95 |
valencee_total_AD_sum_weighted_norm |
3.6666666666666665 |
96 |
valencee_total_BC_sum_weighted_norm |
5.0 |
97 |
valencee_total_BD_sum_weighted_norm |
4.666666666666666 |
98 |
valencee_total_CD_sum_weighted_norm |
4.0 |
99 |
unpaired_electrons_A |
1 |
100 |
unpaired_electrons_B |
4 |
101 |
unpaired_electrons_C |
2 |
102 |
unpaired_electrons_D |
2 |
103 |
unpaired_electrons_ABCD_sum |
9 |
104 |
unpaired_electrons_ABCD_sum_weighted |
11.0 |
105 |
unpaired_electrons_ABCD_sum_weighted_norm |
2.2 |
106 |
unpaired_electrons_AB_sum_weighted_norm |
2.5 |
107 |
unpaired_electrons_AC_sum_weighted_norm |
1.5000000000000002 |
108 |
unpaired_electrons_AD_sum_weighted_norm |
1.6666666666666665 |
109 |
unpaired_electrons_BC_sum_weighted_norm |
3.0000000000000004 |
110 |
unpaired_electrons_BD_sum_weighted_norm |
2.6666666666666665 |
111 |
unpaired_electrons_CD_sum_weighted_norm |
2.0 |
112 |
Gilman_A |
1 |
113 |
Gilman_B |
3 |
114 |
Gilman_C |
2 |
115 |
Gilman_D |
4 |
116 |
Gilman_ABCD_sum |
10 |
117 |
Gilman_ABCD_sum_weighted |
14.0 |
118 |
Gilman_ABCD_sum_weighted_norm |
2.8000000000000003 |
119 |
Gilman_AB_sum_weighted_norm |
2.0 |
120 |
Gilman_AC_sum_weighted_norm |
1.5000000000000002 |
121 |
Gilman_AD_sum_weighted_norm |
2.9999999999999996 |
122 |
Gilman_BC_sum_weighted_norm |
2.5 |
123 |
Gilman_BD_sum_weighted_norm |
3.6666666666666665 |
124 |
Gilman_CD_sum_weighted_norm |
3.333333333333333 |
125 |
Z_eff_A |
3.379 |
126 |
Z_eff_B |
3.822 |
127 |
Z_eff_C |
4.679 |
128 |
Z_eff_D |
2.321 |
129 |
Z_eff_A/B |
0.8840920983778127 |
130 |
Z_eff_A/C |
0.7221628553109638 |
131 |
Z_eff_A/D |
1.4558380008616973 |
132 |
Z_eff_B/C |
0.8168412053857661 |
133 |
Z_eff_B/D |
1.6467040068935803 |
134 |
Z_eff_C/D |
2.015941404566997 |
135 |
Z_eff_ABCD_max |
4.679 |
136 |
Z_eff_ABCD_min |
2.321 |
137 |
Z_eff_ABCD_avg |
3.55025 |
138 |
ionization_energy_A |
6.2173 |
139 |
ionization_energy_B |
5.525 |
140 |
ionization_energy_C |
6.3067 |
141 |
ionization_energy_D |
8.1517 |
142 |
ionization_energy_A/B |
1.1253031674208143 |
143 |
ionization_energy_A/C |
0.9858245992357334 |
144 |
ionization_energy_A/D |
0.762699804948661 |
145 |
ionization_energy_B/C |
0.8760524521540584 |
146 |
ionization_energy_B/D |
0.6777727345216336 |
147 |
ionization_energy_C/D |
0.7736668424991107 |
148 |
ionization_energy_ABCD_max |
8.1517 |
149 |
ionization_energy_ABCD_min |
5.525 |
150 |
ionization_energy_ABCD_avg |
6.550174999999999 |
151 |
coordination_number_A |
12 |
152 |
coordination_number_B |
12 |
153 |
coordination_number_C |
12 |
154 |
coordination_number_D |
4 |
155 |
coordination_number_A/B |
1.0 |
156 |
coordination_number_A/C |
1.0 |
157 |
coordination_number_A/D |
3.0 |
158 |
coordination_number_B/C |
1.0 |
159 |
coordination_number_B/D |
3.0 |
160 |
coordination_number_C/D |
3.0 |
161 |
coordination_number_ABCD_max |
12 |
162 |
coordination_number_ABCD_min |
4 |
163 |
coordination_number_ABCD_avg |
10.0 |
164 |
ratio_closest_A |
0.5 |
165 |
ratio_closest_B |
0.5 |
166 |
ratio_closest_C |
1.0 |
167 |
ratio_closest_D |
1.0 |
168 |
ratio_closest_A/B |
1.0 |
169 |
ratio_closest_A/C |
0.5 |
170 |
ratio_closest_A/D |
0.5 |
171 |
ratio_closest_B/C |
0.5 |
172 |
ratio_closest_B/D |
0.5 |
173 |
ratio_closest_C/D |
1.0 |
174 |
ratio_closest_ABCD_max |
1.0 |
175 |
ratio_closest_ABCD_min |
0.5 |
176 |
ratio_closest_ABCD_avg |
0.75 |
177 |
polyhedron_distortion_A |
0.975 |
178 |
polyhedron_distortion_B |
0.992 |
179 |
polyhedron_distortion_C |
1.0 |
180 |
polyhedron_distortion_D |
1.0 |
181 |
polyhedron_distortion_A/B |
0.9828629032258064 |
182 |
polyhedron_distortion_A/C |
0.975 |
183 |
polyhedron_distortion_A/D |
0.975 |
184 |
polyhedron_distortion_B/C |
0.992 |
185 |
polyhedron_distortion_B/D |
0.992 |
186 |
polyhedron_distortion_C/D |
1.0 |
187 |
polyhedron_distortion_ABCD_max |
1.0 |
188 |
polyhedron_distortion_ABCD_min |
0.975 |
189 |
polyhedron_distortion_ABCD_avg |
0.99175 |
190 |
CIF_radius_A |
1.783 |
191 |
CIF_radius_B |
1.813 |
192 |
CIF_radius_C |
1.798 |
193 |
CIF_radius_D |
1.176 |
194 |
CIF_radius_A/B |
0.9834528405956977 |
195 |
CIF_radius_A/C |
0.9916573971078976 |
196 |
CIF_radius_A/D |
1.5161564625850341 |
197 |
CIF_radius_B/C |
1.0083426028921023 |
198 |
CIF_radius_B/D |
1.5416666666666667 |
199 |
CIF_radius_C/D |
1.5289115646258504 |
200 |
CIF_radius_ABCD_max |
1.813 |
201 |
CIF_radius_ABCD_min |
1.176 |
202 |
CIF_radius_ABCD_avg |
1.6425 |
203 |
Pauling_radius_CN12_A |
1.797 |
204 |
Pauling_radius_CN12_B |
1.818 |
205 |
Pauling_radius_CN12_C |
1.795 |
206 |
Pauling_radius_CN12_D |
1.316 |
207 |
Pauling_radius_CN12_A/B |
0.9884488448844884 |
208 |
Pauling_radius_CN12_A/C |
1.0011142061281337 |
209 |
Pauling_radius_CN12_A/D |
1.3655015197568388 |
210 |
Pauling_radius_CN12_B/C |
1.0128133704735376 |
211 |
Pauling_radius_CN12_B/D |
1.3814589665653496 |
212 |
Pauling_radius_CN12_C/D |
1.363981762917933 |
213 |
Pauling_radius_CN12_ABCD_max |
1.818 |
214 |
Pauling_radius_CN12_ABCD_min |
1.316 |
215 |
Pauling_radius_CN12_ABCD_avg |
1.6815 |
216 |
Pauling_EN_A |
1.22 |
217 |
Pauling_EN_B |
1.14 |
218 |
Pauling_EN_C |
1.3 |
219 |
Pauling_EN_D |
1.9 |
220 |
Pauling_EN_A/B |
1.0701754385964912 |
221 |
Pauling_EN_A/C |
0.9384615384615385 |
222 |
Pauling_EN_A/D |
0.6421052631578947 |
223 |
Pauling_EN_B/C |
0.8769230769230768 |
224 |
Pauling_EN_B/D |
0.6 |
225 |
Pauling_EN_C/D |
0.6842105263157895 |
226 |
Pauling_EN_ABCD_max |
1.9 |
227 |
Pauling_EN_ABCD_min |
1.14 |
228 |
Pauling_EN_ABCD_avg |
1.3900000000000001 |
229 |
Martynov_Batsanov_EN_A |
1.41 |
230 |
Martynov_Batsanov_EN_B |
1.2 |
231 |
Martynov_Batsanov_EN_C |
1.3 |
232 |
Martynov_Batsanov_EN_D |
1.98 |
233 |
Martynov_Batsanov_EN_A/B |
1.175 |
234 |
Martynov_Batsanov_EN_A/C |
1.0846153846153845 |
235 |
Martynov_Batsanov_EN_A/D |
0.712121212121212 |
236 |
Martynov_Batsanov_EN_B/C |
0.923076923076923 |
237 |
Martynov_Batsanov_EN_B/D |
0.6060606060606061 |
238 |
Martynov_Batsanov_EN_C/D |
0.6565656565656566 |
239 |
Martynov_Batsanov_EN_ABCD_max |
1.98 |
240 |
Martynov_Batsanov_EN_ABCD_min |
1.2 |
241 |
Martynov_Batsanov_EN_ABCD_avg |
1.4725000000000001 |
242 |
melting_point_K_A |
1796.15 |
243 |
melting_point_K_B |
1289.15 |
244 |
melting_point_K_C |
2023.15 |
245 |
melting_point_K_D |
1683.15 |
246 |
melting_point_K_A/B |
1.3932823953767985 |
247 |
melting_point_K_A/C |
0.8877987297036799 |
248 |
melting_point_K_A/D |
1.067136024715563 |
249 |
melting_point_K_B/C |
0.6371994167511059 |
250 |
melting_point_K_B/D |
0.7659150996643199 |
251 |
melting_point_K_C/D |
1.2020021982592164 |
252 |
melting_point_K_ABCD_max |
2023.15 |
253 |
melting_point_K_ABCD_min |
1289.15 |
254 |
melting_point_K_ABCD_avg |
1697.9 |
255 |
density_A |
4.47 |
256 |
density_B |
7.0 |
257 |
density_C |
11.7 |
258 |
density_D |
2.33 |
259 |
density_A/B |
0.6385714285714286 |
260 |
density_A/C |
0.382051282051282 |
261 |
density_A/D |
1.9184549356223175 |
262 |
density_B/C |
0.5982905982905983 |
263 |
density_B/D |
3.004291845493562 |
264 |
density_C/D |
5.021459227467811 |
265 |
density_ABCD_max |
11.7 |
266 |
density_ABCD_min |
2.33 |
267 |
density_ABCD_avg |
6.375 |
268 |
specific_heat_A |
0.3 |
269 |
specific_heat_B |
0.19 |
270 |
specific_heat_C |
0.12 |
271 |
specific_heat_D |
0.71 |
272 |
specific_heat_A/B |
1.5789473684210527 |
273 |
specific_heat_A/C |
2.5 |
274 |
specific_heat_A/D |
0.4225352112676056 |
275 |
specific_heat_B/C |
1.5833333333333335 |
276 |
specific_heat_B/D |
0.26760563380281693 |
277 |
specific_heat_C/D |
0.16901408450704225 |
278 |
specific_heat_ABCD_max |
0.71 |
279 |
specific_heat_ABCD_min |
0.12 |
280 |
specific_heat_ABCD_avg |
0.32999999999999996 |
281 |
cohesive_energy_A |
4.37 |
282 |
cohesive_energy_B |
3.4 |
283 |
cohesive_energy_C |
6.2 |
284 |
cohesive_energy_D |
4.63 |
285 |
cohesive_energy_A/B |
1.285294117647059 |
286 |
cohesive_energy_A/C |
0.7048387096774194 |
287 |
cohesive_energy_A/D |
0.9438444924406048 |
288 |
cohesive_energy_B/C |
0.5483870967741935 |
289 |
cohesive_energy_B/D |
0.734341252699784 |
290 |
cohesive_energy_C/D |
1.3390928725701945 |
291 |
cohesive_energy_ABCD_max |
6.2 |
292 |
cohesive_energy_ABCD_min |
3.4 |
293 |
cohesive_energy_ABCD_avg |
4.6499999999999995 |
294 |
bulk_modulus_A |
41.2 |
295 |
bulk_modulus_B |
31.8 |
296 |
bulk_modulus_C |
54.0 |
297 |
bulk_modulus_D |
98.0 |
298 |
bulk_modulus_A/B |
1.2955974842767297 |
299 |
bulk_modulus_A/C |
0.7629629629629631 |
300 |
bulk_modulus_A/D |
0.42040816326530617 |
301 |
bulk_modulus_B/C |
0.5888888888888889 |
302 |
bulk_modulus_B/D |
0.32448979591836735 |
303 |
bulk_modulus_C/D |
0.5510204081632653 |
304 |
bulk_modulus_ABCD_max |
98.0 |
305 |
bulk_modulus_ABCD_min |
31.8 |
306 |
bulk_modulus_ABCD_avg |
56.25 |