Hugging Face's logo

Spaces:
facebook
/
fairchem_uma_demo
Running on CPU Upgrade

App Files Community
6
fairchem_uma_demo
File size: 5,045 Bytes 
20d2150
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
 
data_image0
_chemical_formula_structural       Cr16Fe16Ni16Sn16
_chemical_formula_sum              "Cr16 Fe16 Ni16 Sn16"
_cell_length_a       6.28036836238552
_cell_length_b       9.729504828593834
_cell_length_c       16.851996690897195
_cell_angle_alpha    95.52183275573677
_cell_angle_beta     98.573104985915
_cell_angle_gamma    97.41755573965753

_space_group_name_H-M_alt    "P 1"
_space_group_IT_number       1

loop_
  _space_group_symop_operation_xyz
  'x, y, z'

loop_
  _atom_site_type_symbol
  _atom_site_label
  _atom_site_symmetry_multiplicity
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_occupancy
  Cr  Cr1       1.0  0.0  0.0  0.0  1.0000
  Cr  Cr2       1.0  0.37500000000000006  0.25  0.3125  1.0000
  Cr  Cr3       1.0  0.06250000000000003  0.375  0.71875  1.0000
  Cr  Cr4       1.0  0.25  0.5  0.875  1.0000
  Cr  Cr5       1.0  0.5625  0.37499999999999994  0.96875  1.0000
  Cr  Cr6       1.0  0.12499999999999997  0.7499999999999999  0.4375  1.0000
  Cr  Cr7       1.0  0.6875000000000001  0.12499999999999986  0.9062500000000001  1.0000
  Cr  Cr8       1.0  0.37500000000000006  0.75  0.31250000000000006  1.0000
  Cr  Cr9       1.0  0.7500000000000001  0.0  0.625  1.0000
  Cr  Cr10      1.0  0.3125  0.375  0.09375000000000003  1.0000
  Cr  Cr11      1.0  0.6875000000000001  0.625  0.40625  1.0000
  Cr  Cr12      1.0  0.8749999999999999  0.7499999999999998  0.5625  1.0000
  Cr  Cr13      1.0  0.625  0.24999999999999992  0.1875  1.0000
  Cr  Cr14      1.0  0.125  0.25  0.4375  1.0000
  Cr  Cr15      1.0  0.3125  0.375  0.59375  1.0000
  Cr  Cr16      1.0  0.43750000000000006  0.125  0.53125  1.0000
  Fe  Fe1       1.0  0.18750000000000003  0.125  0.15625  1.0000
  Fe  Fe2       1.0  0.5625000000000001  0.375  0.46875000000000006  1.0000
  Fe  Fe3       1.0  0.7500000000000001  0.5  0.625  1.0000
  Fe  Fe4       1.0  0.9375000000000001  0.625  0.7812500000000001  1.0000
  Fe  Fe5       1.0  0.12499999999999997  0.7499999999999998  0.9375000000000001  1.0000
  Fe  Fe6       1.0  0.6875000000000001  0.12499999999999996  0.40625  1.0000
  Fe  Fe7       1.0  0.7499999999999999  0.49999999999999994  0.12499999999999997  1.0000
  Fe  Fe8       1.0  0.3125  0.8749999999999999  0.59375  1.0000
  Fe  Fe9       1.0  0.8750000000000001  0.25  0.0625  1.0000
  Fe  Fe10      1.0  0.8125000000000001  0.8750000000000001  0.84375  1.0000
  Fe  Fe11      1.0  0.18750000000000003  0.625  0.15624999999999997  1.0000
  Fe  Fe12      1.0  0.1250000000000001  0.25  0.9375000000000001  1.0000
  Fe  Fe13      1.0  0.5  0.5  0.25  1.0000
  Fe  Fe14      1.0  0.8125  0.375  0.34375000000000006  1.0000
  Fe  Fe15      1.0  0.7500000000000001  0.0  0.125  1.0000
  Fe  Fe16      1.0  0.8750000000000001  0.7499999999999999  0.06250000000000001  1.0000
  Ni  Ni1       1.0  0.3125000000000001  0.8750000000000001  0.09375  1.0000
  Ni  Ni2       1.0  0.5  0.0  0.25  1.0000
  Ni  Ni3       1.0  0.43750000000000006  0.625  0.031249999999999976  1.0000
  Ni  Ni4       1.0  0.625  0.75  0.18750000000000006  1.0000
  Ni  Ni5       1.0  0.18750000000000003  0.12499999999999996  0.65625  1.0000
  Ni  Ni6       1.0  0.25  0.5  0.375  1.0000
  Ni  Ni7       1.0  0.625  0.7499999999999998  0.6875000000000001  1.0000
  Ni  Ni8       1.0  0.0  0.5  0.0  1.0000
  Ni  Ni9       1.0  0.9375000000000001  0.12499999999999996  0.78125  1.0000
  Ni  Ni10      1.0  0.43750000000000006  0.125  0.03125  1.0000
  Ni  Ni11      1.0  0.18750000000000003  0.625  0.65625  1.0000
  Ni  Ni12      1.0  0.49999999999999994  0.49999999999999994  0.75  1.0000
  Ni  Ni13      1.0  0.6875000000000002  0.6250000000000001  0.9062500000000001  1.0000
  Ni  Ni14      1.0  0.06249999999999995  0.8749999999999999  0.21875  1.0000
  Ni  Ni15      1.0  0.625  0.24999999999999992  0.6875000000000001  1.0000
  Ni  Ni16      1.0  0.8125  0.37499999999999994  0.84375  1.0000
  Sn  Sn1       1.0  0.8750000000000001  0.25000000000000006  0.5625000000000001  1.0000
  Sn  Sn2       1.0  0.8125  0.8749999999999999  0.34375  1.0000
  Sn  Sn3       1.0  0.0  0.0  0.5  1.0000
  Sn  Sn4       1.0  0.37500000000000006  0.25  0.8125  1.0000
  Sn  Sn5       1.0  0.9375000000000001  0.625  0.28124999999999994  1.0000
  Sn  Sn6       1.0  0.5  0.0  0.7500000000000001  1.0000
  Sn  Sn7       1.0  0.062499999999999986  0.37499999999999994  0.21875  1.0000
  Sn  Sn8       1.0  0.43749999999999994  0.6249999999999999  0.53125  1.0000
  Sn  Sn9       1.0  0.5625000000000002  0.8750000000000001  0.46875000000000006  1.0000
  Sn  Sn10      1.0  0.06250000000000003  0.8750000000000001  0.71875  1.0000
  Sn  Sn11      1.0  0.25  0.9999999999999999  0.8750000000000001  1.0000
  Sn  Sn12      1.0  0.0  0.5  0.5  1.0000
  Sn  Sn13      1.0  0.3750000000000001  0.7499999999999999  0.8125000000000001  1.0000
  Sn  Sn14      1.0  0.5625  0.8749999999999999  0.96875  1.0000
  Sn  Sn15      1.0  0.9375000000000001  0.12499999999999999  0.28125000000000006  1.0000
  Sn  Sn16      1.0  0.25  0.0  0.37500000000000006  1.0000