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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,66 @@ | ||
| # generated using pymatgen | ||
| data_Rb2AgBiBr6 | ||
| _symmetry_space_group_name_H-M 'P 1' | ||
| _cell_length_a 11.45902591 | ||
| _cell_length_b 11.45902540 | ||
| _cell_length_c 11.45902247 | ||
| _cell_angle_alpha 90.00000027 | ||
| _cell_angle_beta 89.99999991 | ||
| _cell_angle_gamma 89.99999943 | ||
| _symmetry_Int_Tables_number 1 | ||
| _chemical_formula_structural Rb2AgBiBr6 | ||
| _chemical_formula_sum 'Rb8 Ag4 Bi4 Br24' | ||
| _cell_volume 1504.67586355 | ||
| _cell_formula_units_Z 4 | ||
| loop_ | ||
| _symmetry_equiv_pos_site_id | ||
| _symmetry_equiv_pos_as_xyz | ||
| 1 '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 | ||
| Rb Rb8 1 0.25000000 0.24999999 0.25000001 1.0 | ||
| Rb Rb9 1 0.25000000 0.24999999 0.74999999 1.0 | ||
| Rb Rb10 1 0.25000000 0.75000001 0.74999999 1.0 | ||
| Rb Rb11 1 0.25000000 0.75000001 0.25000001 1.0 | ||
| Rb Rb12 1 0.75000000 0.24999999 0.74999999 1.0 | ||
| Rb Rb13 1 0.75000000 0.24999999 0.25000001 1.0 | ||
| Rb Rb14 1 0.75000001 0.75000001 0.25000001 1.0 | ||
| Rb Rb15 1 0.75000001 0.75000001 0.74999999 1.0 | ||
| Ag Ag4 1 0.49999999 0.49999998 0.49999999 1.0 | ||
| Ag Ag5 1 0.49999998 0.99999999 0.00000000 1.0 | ||
| Ag Ag6 1 0.99999999 0.50000001 0.99999999 1.0 | ||
| Ag Ag7 1 0.99999999 0.00000000 0.50000000 1.0 | ||
| Bi Bi0 1 0.00000007 0.99999999 0.00000001 1.0 | ||
| Bi Bi1 1 0.00000002 0.50000005 0.50000005 1.0 | ||
| Bi Bi2 1 0.50000010 0.00000009 0.50000000 1.0 | ||
| Bi Bi3 1 0.50000005 0.50000000 0.99999999 1.0 | ||
| Br Br16 1 0.25043212 0.00000000 0.00000000 1.0 | ||
| Br Br17 1 0.74956784 0.00000000 0.00000000 1.0 | ||
| Br Br18 1 0.00000000 0.25043210 0.00000000 1.0 | ||
| Br Br19 1 0.00000000 0.74956789 0.00000000 1.0 | ||
| Br Br20 1 0.00000000 0.00000000 0.25043209 1.0 | ||
| Br Br21 1 0.00000000 0.00000000 0.74956791 1.0 | ||
| Br Br22 1 0.25043211 0.50000000 0.50000000 1.0 | ||
| Br Br23 1 0.74956788 0.50000000 0.50000000 1.0 | ||
| Br Br24 1 0.00000000 0.75043209 0.50000000 1.0 | ||
| Br Br25 1 0.00000000 0.24956786 0.50000000 1.0 | ||
| Br Br26 1 0.00000000 0.50000000 0.75043209 1.0 | ||
| Br Br27 1 0.00000000 0.50000000 0.24956787 1.0 | ||
| Br Br28 1 0.75043204 0.00000000 0.50000000 1.0 | ||
| Br Br29 1 0.24956787 0.00000000 0.50000000 1.0 | ||
| Br Br30 1 0.50000000 0.25043206 0.50000000 1.0 | ||
| Br Br31 1 0.50000000 0.74956787 0.50000000 1.0 | ||
| Br Br32 1 0.50000000 0.00000000 0.75043205 1.0 | ||
| Br Br33 1 0.50000000 0.00000000 0.24956794 1.0 | ||
| Br Br34 1 0.75043214 0.50000000 0.00000000 1.0 | ||
| Br Br35 1 0.24956782 0.50000000 0.00000000 1.0 | ||
| Br Br36 1 0.50000000 0.75043216 0.00000000 1.0 | ||
| Br Br37 1 0.50000000 0.24956786 0.00000000 1.0 | ||
| Br Br38 1 0.50000000 0.50000000 0.25043216 1.0 | ||
| Br Br39 1 0.50000000 0.50000000 0.74956785 1.0 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,42 @@ | ||
| # generated using pymatgen | ||
| data_ThCdAu2 | ||
| _symmetry_space_group_name_H-M 'P 1' | ||
| _cell_length_a 7.15691418 | ||
| _cell_length_b 7.15691424 | ||
| _cell_length_c 7.15691436 | ||
| _cell_angle_alpha 89.99999858 | ||
| _cell_angle_beta 89.99999829 | ||
| _cell_angle_gamma 89.99999772 | ||
| _symmetry_Int_Tables_number 1 | ||
| _chemical_formula_structural ThCdAu2 | ||
| _chemical_formula_sum 'Th4 Cd4 Au8' | ||
| _cell_volume 366.58732356 | ||
| _cell_formula_units_Z 4 | ||
| loop_ | ||
| _symmetry_equiv_pos_site_id | ||
| _symmetry_equiv_pos_as_xyz | ||
| 1 '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 | ||
| Th Th0 1 0.00000000 0.00000000 0.00000000 1.0 | ||
| Th Th1 1 0.00000000 0.50000000 0.50000000 1.0 | ||
| Th Th2 1 0.50000000 0.00000000 0.50000000 1.0 | ||
| Th Th3 1 0.50000000 0.50000000 0.00000000 1.0 | ||
| Cd Cd4 1 0.50000000 0.50000000 0.50000000 1.0 | ||
| Cd Cd5 1 0.50000000 0.00000000 0.00000000 1.0 | ||
| Cd Cd6 1 0.00000000 0.50000000 0.00000000 1.0 | ||
| Cd Cd7 1 0.00000000 0.00000000 0.50000000 1.0 | ||
| Au Au8 1 0.25000000 0.25000000 0.25000000 1.0 | ||
| Au Au9 1 0.25000000 0.25000000 0.75000000 1.0 | ||
| Au Au10 1 0.25000000 0.75000000 0.75000000 1.0 | ||
| Au Au11 1 0.25000000 0.75000000 0.25000000 1.0 | ||
| Au Au12 1 0.75000000 0.25000000 0.75000000 1.0 | ||
| Au Au13 1 0.75000000 0.25000000 0.25000000 1.0 | ||
| Au Au14 1 0.75000000 0.75000000 0.25000000 1.0 | ||
| Au Au15 1 0.75000000 0.75000000 0.75000000 1.0 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,42 @@ | ||
| # generated using pymatgen | ||
| data_LiCd3 | ||
| _symmetry_space_group_name_H-M 'P 1' | ||
| _cell_length_a 6.89652303 | ||
| _cell_length_b 6.89652384 | ||
| _cell_length_c 6.89652255 | ||
| _cell_angle_alpha 89.99999770 | ||
| _cell_angle_beta 89.99999661 | ||
| _cell_angle_gamma 89.99999771 | ||
| _symmetry_Int_Tables_number 1 | ||
| _chemical_formula_structural LiCd3 | ||
| _chemical_formula_sum 'Li4 Cd12' | ||
| _cell_volume 328.01265028 | ||
| _cell_formula_units_Z 4 | ||
| loop_ | ||
| _symmetry_equiv_pos_site_id | ||
| _symmetry_equiv_pos_as_xyz | ||
| 1 '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 | ||
| Li Li0 1 0.00000000 0.00000000 0.00000000 1.0 | ||
| Li Li1 1 0.00000000 0.50000000 0.50000000 1.0 | ||
| Li Li2 1 0.50000000 0.00000000 0.50000000 1.0 | ||
| Li Li3 1 0.50000000 0.49999999 0.00000000 1.0 | ||
| Cd Cd4 1 0.50000000 0.50000000 0.50000000 1.0 | ||
| Cd Cd5 1 0.50000000 0.00000000 0.00000000 1.0 | ||
| Cd Cd6 1 0.99999999 0.50000000 0.00000000 1.0 | ||
| Cd Cd7 1 0.99999999 0.00000000 0.50000000 1.0 | ||
| Cd Cd8 1 0.25000000 0.25000000 0.25000000 1.0 | ||
| Cd Cd9 1 0.25000000 0.25000000 0.75000000 1.0 | ||
| Cd Cd10 1 0.25000000 0.75000000 0.75000000 1.0 | ||
| Cd Cd11 1 0.25000000 0.75000000 0.25000000 1.0 | ||
| Cd Cd12 1 0.75000000 0.25000000 0.75000000 1.0 | ||
| Cd Cd13 1 0.75000000 0.25000000 0.25000000 1.0 | ||
| Cd Cd14 1 0.75000000 0.75000000 0.25000000 1.0 | ||
| Cd Cd15 1 0.75000000 0.75000000 0.75000000 1.0 |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,90 @@ | ||
| # generated using pymatgen | ||
| data_Cs2ZnFe(CN)6 | ||
| _symmetry_space_group_name_H-M 'P 1' | ||
| _cell_length_a 10.41963842 | ||
| _cell_length_b 10.41965625 | ||
| _cell_length_c 10.41963716 | ||
| _cell_angle_alpha 89.99982985 | ||
| _cell_angle_beta 90.00019595 | ||
| _cell_angle_gamma 90.00000377 | ||
| _symmetry_Int_Tables_number 1 | ||
| _chemical_formula_structural Cs2ZnFe(CN)6 | ||
| _chemical_formula_sum 'Cs8 Zn4 Fe4 C24 N24' | ||
| _cell_volume 1131.25011390 | ||
| _cell_formula_units_Z 4 | ||
| loop_ | ||
| _symmetry_equiv_pos_site_id | ||
| _symmetry_equiv_pos_as_xyz | ||
| 1 '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 | ||
| Cs Cs8 1 0.25000021 0.24999995 0.25000015 1.0 | ||
| Cs Cs9 1 0.24999992 0.25000021 0.74999994 1.0 | ||
| Cs Cs10 1 0.24999969 0.74999987 0.74999981 1.0 | ||
| Cs Cs11 1 0.25000007 0.74999975 0.24999989 1.0 | ||
| Cs Cs12 1 0.75000005 0.25000001 0.75000004 1.0 | ||
| Cs Cs13 1 0.74999995 0.25000012 0.24999983 1.0 | ||
| Cs Cs14 1 0.74999946 0.74999988 0.24999970 1.0 | ||
| Cs Cs15 1 0.75000010 0.75000018 0.75000032 1.0 | ||
| Zn Zn4 1 0.49999938 0.49999982 0.49999965 1.0 | ||
| Zn Zn5 1 0.50000131 0.99999967 0.99999958 1.0 | ||
| Zn Zn6 1 0.99999923 0.49999971 0.99999968 1.0 | ||
| Zn Zn7 1 0.00000013 0.99999995 0.50000002 1.0 | ||
| Fe Fe0 1 0.99999984 0.00000010 0.99999998 1.0 | ||
| Fe Fe1 1 0.00000021 0.50000009 0.50000031 1.0 | ||
| Fe Fe2 1 0.50000012 0.99999992 0.49999996 1.0 | ||
| Fe Fe3 1 0.50000030 0.50000021 0.00000021 1.0 | ||
| C C16 1 0.17989853 0.00000025 0.00000004 1.0 | ||
| C C17 1 0.82010158 0.00000007 0.00000009 1.0 | ||
| C C18 1 0.99999986 0.17989816 0.00000007 1.0 | ||
| C C19 1 0.99999976 0.82010153 0.99999987 1.0 | ||
| C C20 1 0.99999996 0.00000023 0.17989821 1.0 | ||
| C C21 1 0.99999965 0.00000007 0.82010163 1.0 | ||
| C C22 1 0.17989780 0.50000010 0.50000042 1.0 | ||
| C C23 1 0.82010162 0.49999996 0.50000028 1.0 | ||
| C C24 1 0.00000051 0.67989778 0.50000023 1.0 | ||
| C C25 1 0.00000034 0.32010191 0.50000013 1.0 | ||
| C C26 1 0.00000049 0.50000021 0.67989786 1.0 | ||
| C C27 1 0.00000041 0.50000030 0.32010150 1.0 | ||
| C C28 1 0.67989792 0.00000022 0.50000035 1.0 | ||
| C C29 1 0.32010236 0.00000013 0.50000007 1.0 | ||
| C C30 1 0.50000005 0.17989791 0.49999996 1.0 | ||
| C C31 1 0.50000006 0.82010163 0.50000035 1.0 | ||
| C C32 1 0.50000018 0.00000024 0.67989782 1.0 | ||
| C C33 1 0.49999967 0.00000046 0.32010220 1.0 | ||
| C C34 1 0.67989727 0.50000005 0.00000029 1.0 | ||
| C C35 1 0.32010177 0.50000035 0.00000007 1.0 | ||
| C C36 1 0.50000059 0.67989759 0.00000006 1.0 | ||
| C C37 1 0.50000049 0.32010176 0.99999998 1.0 | ||
| C C38 1 0.50000050 0.50000046 0.17989777 1.0 | ||
| C C39 1 0.50000057 0.50000032 0.82010204 1.0 | ||
| N N40 1 0.29312289 0.99999995 0.99999991 1.0 | ||
| N N41 1 0.70687674 0.00000001 0.00000002 1.0 | ||
| N N42 1 0.99999974 0.29312279 0.99999981 1.0 | ||
| N N43 1 0.00000007 0.70687727 0.00000014 1.0 | ||
| N N44 1 0.99999996 0.00000002 0.29312295 1.0 | ||
| N N45 1 0.99999972 0.99999981 0.70687687 1.0 | ||
| N N46 1 0.29312249 0.49999994 0.50000010 1.0 | ||
| N N47 1 0.70687729 0.50000011 0.49999997 1.0 | ||
| N N48 1 0.99999996 0.79312223 0.49999985 1.0 | ||
| N N49 1 0.99999996 0.20687757 0.49999989 1.0 | ||
| N N50 1 0.99999999 0.49999993 0.79312247 1.0 | ||
| N N51 1 0.99999997 0.49999983 0.20687732 1.0 | ||
| N N52 1 0.79312230 0.00000000 0.50000010 1.0 | ||
| N N53 1 0.20687763 0.00000004 0.49999989 1.0 | ||
| N N54 1 0.49999996 0.29312221 0.50000011 1.0 | ||
| N N55 1 0.50000007 0.70687764 0.49999998 1.0 | ||
| N N56 1 0.49999985 0.99999994 0.79312227 1.0 | ||
| N N57 1 0.50000004 0.99999982 0.20687790 1.0 | ||
| N N58 1 0.79312210 0.49999994 0.00000004 1.0 | ||
| N N59 1 0.20687765 0.50000003 0.00000014 1.0 | ||
| N N60 1 0.49999993 0.79312210 0.00000000 1.0 | ||
| N N61 1 0.49999993 0.20687769 0.00000007 1.0 | ||
| N N62 1 0.49999985 0.50000005 0.29312233 1.0 | ||
| N N63 1 0.50000002 0.49999996 0.70687750 1.0 |