Skip to content

Commit bf38e4a

Browse files
qzhu2017qzhu2017
committed
enable calculator UMA/MACE
1 parent 9d1a872 commit bf38e4a

File tree

12 files changed

+591
-72
lines changed

12 files changed

+591
-72
lines changed

‎pyxtal/database/cifs/JVASP-119184.cif‎

Lines changed: 72 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,72 @@
1+
#############################################################
2+
# ______ _ _ _ #
3+
# (_____ \ \ \ / / | | #
4+
# _____) ) _ \ \/ / |_ ____| | #
5+
# | ____/ | | | ) (| _)/ _ | | #
6+
# | | | |_| |/ /\ \ |_( (_| | |___ #
7+
# |_| \__ /_/ \_\___)__|_|_____) #
8+
# (____/ #
9+
#---------------------(version 1.1.1)--------------------#
10+
# A Python package for random crystal generation #
11+
# url: https://github.com/qzhu2017/pyxtal #
12+
# @Zhu's group at U. North Carolina at Charlotte #
13+
#############################################################
14+
data_from_pyxtal
15+
16+
_symmetry_space_group_name_H-M 'Imm2'
17+
_symmetry_Int_Tables_number 44
18+
_symmetry_cell_setting orthorhombic
19+
_cell_length_a 3.842552
20+
_cell_length_b 3.897385
21+
_cell_length_c 60.700549
22+
_cell_angle_alpha 90.000000
23+
_cell_angle_beta 90.000000
24+
_cell_angle_gamma 90.000000
25+
_cell_volume 909.045569
26+
27+
loop_
28+
_symmetry_equiv_pos_site_id
29+
_symmetry_equiv_pos_as_xyz
30+
1 'x, y, z'
31+
2 '-x, -y, z'
32+
3 'x, -y, z'
33+
4 '-x, y, z'
34+
5 'x+1/2, y+1/2, z+1/2'
35+
6 '-x+1/2, -y+1/2, z+1/2'
36+
7 'x+1/2, -y+1/2, z+1/2'
37+
8 '-x+1/2, y+1/2, z+1/2'
38+
39+
loop_
40+
_atom_site_label
41+
_atom_site_type_symbol
42+
_atom_site_symmetry_multiplicity
43+
_atom_site_fract_x
44+
_atom_site_fract_y
45+
_atom_site_fract_z
46+
_atom_site_occupancy
47+
Hf Hf 2 0.000000 0.000000 0.732549 1
48+
Hf Hf 2 0.000000 0.000000 0.066147 1
49+
Hf Hf 2 0.000000 0.500000 0.481474 1
50+
Hf Hf 2 0.000000 0.500000 0.814580 1
51+
Hf Hf 2 0.000000 0.500000 0.147980 1
52+
Hf Hf 2 0.000000 0.000000 0.935382 1
53+
Hf Hf 2 0.000000 0.000000 0.267600 1
54+
Hf Hf 2 0.000000 0.000000 0.601185 1
55+
Sc Sc 2 0.000000 0.500000 0.018034 1
56+
Sc Sc 2 0.000000 0.000000 0.399233 1
57+
Sc Sc 2 0.000000 0.500000 0.350684 1
58+
Sc Sc 2 0.000000 0.500000 0.684512 1
59+
Ga Ga 2 0.000000 0.000000 0.222001 1
60+
Ga Ga 2 0.000000 0.500000 0.972667 1
61+
Ga Ga 2 0.000000 0.500000 0.305348 1
62+
Ga Ga 2 0.000000 0.500000 0.639025 1
63+
Ga Ga 2 0.000000 0.000000 0.444484 1
64+
Ga Ga 2 0.000000 0.000000 0.777616 1
65+
Ga Ga 2 0.000000 0.000000 0.111224 1
66+
Ga Ga 2 0.000000 0.500000 0.861112 1
67+
Ga Ga 2 0.000000 0.500000 0.194619 1
68+
Ga Ga 2 0.000000 0.500000 0.528216 1
69+
Ga Ga 2 0.000000 0.000000 0.888749 1
70+
Ga Ga 2 0.000000 0.000000 0.555567 1
71+
#END
72+

‎pyxtal/database/cifs/JVASP-119739.cif‎

Lines changed: 55 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,55 @@
1+
#############################################################
2+
# ______ _ _ _ #
3+
# (_____ \ \ \ / / | | #
4+
# _____) ) _ \ \/ / |_ ____| | #
5+
# | ____/ | | | ) (| _)/ _ | | #
6+
# | | | |_| |/ /\ \ |_( (_| | |___ #
7+
# |_| \__ /_/ \_\___)__|_|_____) #
8+
# (____/ #
9+
#---------------------(version 1.1.1)--------------------#
10+
# A Python package for random crystal generation #
11+
# url: https://github.com/qzhu2017/pyxtal #
12+
# @Zhu's group at U. North Carolina at Charlotte #
13+
#############################################################
14+
data_from_pyxtal
15+
16+
_symmetry_space_group_name_H-M 'C2/m'
17+
_symmetry_Int_Tables_number 12
18+
_symmetry_cell_setting monoclinic
19+
_cell_length_a 9.685370
20+
_cell_length_b 5.633571
21+
_cell_length_c 5.773884
22+
_cell_angle_alpha 90.000000
23+
_cell_angle_beta 124.441562
24+
_cell_angle_gamma 90.000000
25+
_cell_volume 259.816010
26+
27+
loop_
28+
_symmetry_equiv_pos_site_id
29+
_symmetry_equiv_pos_as_xyz
30+
1 'x, y, z'
31+
2 '-x, y, -z'
32+
3 '-x, -y, -z'
33+
4 'x, -y, z'
34+
5 'x+1/2, y+1/2, z'
35+
6 '-x+1/2, y+1/2, -z'
36+
7 '-x+1/2, -y+1/2, -z'
37+
8 'x+1/2, -y+1/2, z'
38+
39+
loop_
40+
_atom_site_label
41+
_atom_site_type_symbol
42+
_atom_site_symmetry_multiplicity
43+
_atom_site_fract_x
44+
_atom_site_fract_y
45+
_atom_site_fract_z
46+
_atom_site_occupancy
47+
Li Li 4 0.250000 0.250000 0.500000 1
48+
Fe Fe 2 0.000000 0.500000 0.000000 1
49+
Fe Fe 4 0.250000 0.250000 0.000000 1
50+
Co Co 2 0.000000 0.000000 0.000000 1
51+
O O 8 0.486427 0.248883 0.205414 1
52+
O O 4 0.738939 0.000000 0.215862 1
53+
O O 4 0.237598 0.000000 0.215022 1
54+
#END
55+

‎pyxtal/database/cifs/JVASP-141590.cif‎

Lines changed: 87 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,87 @@
1+
#############################################################
2+
# ______ _ _ _ #
3+
# (_____ \ \ \ / / | | #
4+
# _____) ) _ \ \/ / |_ ____| | #
5+
# | ____/ | | | ) (| _)/ _ | | #
6+
# | | | |_| |/ /\ \ |_( (_| | |___ #
7+
# |_| \__ /_/ \_\___)__|_|_____) #
8+
# (____/ #
9+
#---------------------(version 1.1.1)--------------------#
10+
# A Python package for random crystal generation #
11+
# url: https://github.com/qzhu2017/pyxtal #
12+
# @Zhu's group at U. North Carolina at Charlotte #
13+
#############################################################
14+
data_from_pyxtal
15+
16+
_symmetry_space_group_name_H-M 'R-3m'
17+
_symmetry_Int_Tables_number 166
18+
_symmetry_cell_setting trigonal
19+
_cell_length_a 2.996808
20+
_cell_length_b 2.996808
21+
_cell_length_c 72.791435
22+
_cell_angle_alpha 90.000000
23+
_cell_angle_beta 90.000000
24+
_cell_angle_gamma 120.000000
25+
_cell_volume 566.146583
26+
27+
loop_
28+
_symmetry_equiv_pos_site_id
29+
_symmetry_equiv_pos_as_xyz
30+
1 'x, y, z'
31+
2 '-y, x-y, z'
32+
3 '-x+y, -x, z'
33+
4 'y, x, -z'
34+
5 'x-y, -y, -z'
35+
6 '-x, -x+y, -z'
36+
7 '-x, -y, -z'
37+
8 'y, -x+y, -z'
38+
9 'x-y, x, -z'
39+
10 '-y, -x, z'
40+
11 '-x+y, y, z'
41+
12 'x, x-y, z'
42+
13 'x+2/3, y+1/3, z+1/3'
43+
14 '-y+2/3, x-y+1/3, z+1/3'
44+
15 '-x+y+2/3, -x+1/3, z+1/3'
45+
16 'y+2/3, x+1/3, -z+1/3'
46+
17 'x-y+2/3, -y+1/3, -z+1/3'
47+
18 '-x+2/3, -x+y+1/3, -z+1/3'
48+
19 '-x+2/3, -y+1/3, -z+1/3'
49+
20 'y+2/3, -x+y+1/3, -z+1/3'
50+
21 'x-y+2/3, x+1/3, -z+1/3'
51+
22 '-y+2/3, -x+1/3, z+1/3'
52+
23 '-x+y+2/3, y+1/3, z+1/3'
53+
24 'x+2/3, x-y+1/3, z+1/3'
54+
25 'x+1/3, y+2/3, z+2/3'
55+
26 '-y+1/3, x-y+2/3, z+2/3'
56+
27 '-x+y+1/3, -x+2/3, z+2/3'
57+
28 'y+1/3, x+2/3, -z+2/3'
58+
29 'x-y+1/3, -y+2/3, -z+2/3'
59+
30 '-x+1/3, -x+y+2/3, -z+2/3'
60+
31 '-x+1/3, -y+2/3, -z+2/3'
61+
32 'y+1/3, -x+y+2/3, -z+2/3'
62+
33 'x-y+1/3, x+2/3, -z+2/3'
63+
34 '-y+1/3, -x+2/3, z+2/3'
64+
35 '-x+y+1/3, y+2/3, z+2/3'
65+
36 'x+1/3, x-y+2/3, z+2/3'
66+
67+
loop_
68+
_atom_site_label
69+
_atom_site_type_symbol
70+
_atom_site_symmetry_multiplicity
71+
_atom_site_fract_x
72+
_atom_site_fract_y
73+
_atom_site_fract_z
74+
_atom_site_occupancy
75+
Zn Zn 6 0.000000 0.000000 0.600619 1
76+
Zn Zn 3 0.000000 0.000000 0.500000 1
77+
Ni Ni 6 0.000000 0.000000 0.699007 1
78+
Ni Ni 6 0.000000 0.000000 0.900149 1
79+
Ni Ni 3 0.000000 0.000000 0.000000 1
80+
Ni Ni 6 0.000000 0.000000 0.799525 1
81+
O O 6 0.000000 0.000000 0.650567 1
82+
O O 6 0.000000 0.000000 0.749992 1
83+
O O 6 0.000000 0.000000 0.449683 1
84+
O O 6 0.000000 0.000000 0.850611 1
85+
O O 6 0.000000 0.000000 0.951233 1
86+
#END
87+

‎pyxtal/database/cifs/JVASP-25063.cif‎

Lines changed: 49 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,49 @@
1+
#############################################################
2+
# ______ _ _ _ #
3+
# (_____ \ \ \ / / | | #
4+
# _____) ) _ \ \/ / |_ ____| | #
5+
# | ____/ | | | ) (| _)/ _ | | #
6+
# | | | |_| |/ /\ \ |_( (_| | |___ #
7+
# |_| \__ /_/ \_\___)__|_|_____) #
8+
# (____/ #
9+
#---------------------(version 1.1.1)--------------------#
10+
# A Python package for random crystal generation #
11+
# url: https://github.com/qzhu2017/pyxtal #
12+
# @Zhu's group at U. North Carolina at Charlotte #
13+
#############################################################
14+
data_from_pyxtal
15+
16+
_symmetry_space_group_name_H-M 'Pmna'
17+
_symmetry_Int_Tables_number 53
18+
_symmetry_cell_setting orthorhombic
19+
_cell_length_a 3.322129
20+
_cell_length_b 30.169808
21+
_cell_length_c 4.579330
22+
_cell_angle_alpha 90.000000
23+
_cell_angle_beta 90.000000
24+
_cell_angle_gamma 90.000000
25+
_cell_volume 458.977131
26+
27+
loop_
28+
_symmetry_equiv_pos_site_id
29+
_symmetry_equiv_pos_as_xyz
30+
1 'x, y, z'
31+
2 '-x+1/2, -y, z+1/2'
32+
3 '-x+1/2, y, -z+1/2'
33+
4 'x, -y, -z'
34+
5 '-x, -y, -z'
35+
6 'x+1/2, y, -z+1/2'
36+
7 'x+1/2, -y, z+1/2'
37+
8 '-x, y, z'
38+
39+
loop_
40+
_atom_site_label
41+
_atom_site_type_symbol
42+
_atom_site_symmetry_multiplicity
43+
_atom_site_fract_x
44+
_atom_site_fract_y
45+
_atom_site_fract_z
46+
_atom_site_occupancy
47+
P P 4 0.000000 0.964682 0.586695 1
48+
#END
49+

‎pyxtal/database/cifs/JVASP-45907.cif‎

Lines changed: 87 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,87 @@
1+
#############################################################
2+
# ______ _ _ _ #
3+
# (_____ \ \ \ / / | | #
4+
# _____) ) _ \ \/ / |_ ____| | #
5+
# | ____/ | | | ) (| _)/ _ | | #
6+
# | | | |_| |/ /\ \ |_( (_| | |___ #
7+
# |_| \__ /_/ \_\___)__|_|_____) #
8+
# (____/ #
9+
#---------------------(version 1.1.1)--------------------#
10+
# A Python package for random crystal generation #
11+
# url: https://github.com/qzhu2017/pyxtal #
12+
# @Zhu's group at U. North Carolina at Charlotte #
13+
#############################################################
14+
data_from_pyxtal
15+
16+
_symmetry_space_group_name_H-M 'R-3m'
17+
_symmetry_Int_Tables_number 166
18+
_symmetry_cell_setting trigonal
19+
_cell_length_a 3.002400
20+
_cell_length_b 3.002400
21+
_cell_length_c 72.933336
22+
_cell_angle_alpha 90.000000
23+
_cell_angle_beta 90.000000
24+
_cell_angle_gamma 120.000000
25+
_cell_volume 569.368925
26+
27+
loop_
28+
_symmetry_equiv_pos_site_id
29+
_symmetry_equiv_pos_as_xyz
30+
1 'x, y, z'
31+
2 '-y, x-y, z'
32+
3 '-x+y, -x, z'
33+
4 'y, x, -z'
34+
5 'x-y, -y, -z'
35+
6 '-x, -x+y, -z'
36+
7 '-x, -y, -z'
37+
8 'y, -x+y, -z'
38+
9 'x-y, x, -z'
39+
10 '-y, -x, z'
40+
11 '-x+y, y, z'
41+
12 'x, x-y, z'
42+
13 'x+2/3, y+1/3, z+1/3'
43+
14 '-y+2/3, x-y+1/3, z+1/3'
44+
15 '-x+y+2/3, -x+1/3, z+1/3'
45+
16 'y+2/3, x+1/3, -z+1/3'
46+
17 'x-y+2/3, -y+1/3, -z+1/3'
47+
18 '-x+2/3, -x+y+1/3, -z+1/3'
48+
19 '-x+2/3, -y+1/3, -z+1/3'
49+
20 'y+2/3, -x+y+1/3, -z+1/3'
50+
21 'x-y+2/3, x+1/3, -z+1/3'
51+
22 '-y+2/3, -x+1/3, z+1/3'
52+
23 '-x+y+2/3, y+1/3, z+1/3'
53+
24 'x+2/3, x-y+1/3, z+1/3'
54+
25 'x+1/3, y+2/3, z+2/3'
55+
26 '-y+1/3, x-y+2/3, z+2/3'
56+
27 '-x+y+1/3, -x+2/3, z+2/3'
57+
28 'y+1/3, x+2/3, -z+2/3'
58+
29 'x-y+1/3, -y+2/3, -z+2/3'
59+
30 '-x+1/3, -x+y+2/3, -z+2/3'
60+
31 '-x+1/3, -y+2/3, -z+2/3'
61+
32 'y+1/3, -x+y+2/3, -z+2/3'
62+
33 'x-y+1/3, x+2/3, -z+2/3'
63+
34 '-y+1/3, -x+2/3, z+2/3'
64+
35 '-x+y+1/3, y+2/3, z+2/3'
65+
36 'x+1/3, x-y+2/3, z+2/3'
66+
67+
loop_
68+
_atom_site_label
69+
_atom_site_type_symbol
70+
_atom_site_symmetry_multiplicity
71+
_atom_site_fract_x
72+
_atom_site_fract_y
73+
_atom_site_fract_z
74+
_atom_site_occupancy
75+
Zn Zn 6 0.000000 0.000000 0.100609 1
76+
Zn Zn 3 0.000000 0.000000 0.000000 1
77+
Ni Ni 6 0.000000 0.000000 0.800990 1
78+
Ni Ni 6 0.000000 0.000000 0.400147 1
79+
Ni Ni 3 0.000000 0.000000 0.500000 1
80+
Ni Ni 6 0.000000 0.000000 0.299534 1
81+
O O 6 0.000000 0.000000 0.150554 1
82+
O O 6 0.000000 0.000000 0.249977 1
83+
O O 6 0.000000 0.000000 0.050310 1
84+
O O 6 0.000000 0.000000 0.350596 1
85+
O O 6 0.000000 0.000000 0.451229 1
86+
#END
87+

0 commit comments

Comments
 (0)