Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | Cu2(ReS2)3 | data_[Cu16Re24S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.0337]
_cell_length_b [9.5759]
_cell_length_c [11.7732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5547]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu2(ReS2)3]
_chemical_formula_sum '[Cu16 Re24 S48]'
_cell_volume [1805.8232]
_cell_formula_units_Z [8]
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
[
Cu Cu0 8 0.0927 0.2232 0.4007 1
Re Re1 8 0.1585 0.1396 0.9664 1
Re Re2 8 0.2004 0.3178 0.1282 1
Re Re3 8 0.2010 0.3948 0.9136 1
Cu Cu4 4 0.0000 0.0934 0.2500 1
Cu Cu5 4 0.0000 0.3958 0.2500 1
S S6 8 0.0409 0.0144 0.4262 1
S S7 8 0.0737 0.3408 0.0068 1
S S8 8 0.1329 0.4052 0.3028 1
S S9 8 0.1618 0.0811 0.1656 1
S S10 8 0.1661 0.2212 0.7728 1
S S11 8 0.2437 0.4525 0.5690 1
] | 0.71 | 0.091 | 0.2565 | 0.0864 |
MP | Cd3(BO2)7 | data_[Cd18B42O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.9235]
_cell_length_b [8.9235]
_cell_length_c [21.6518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Cd3(BO2)7]
_chemical_formula_sum '[Cd18 B42 O84]'
_cell_volume [1493.1333]
_cell_formula_units_Z [6]
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
[
Cd Cd0 18 0.0617 0.5288 0.4844 1
B B1 18 0.0042 0.5000 0.7503 1
B B2 18 0.1001 0.2003 0.9710 1
B B3 6 0.0000 0.0000 0.1032 1
O O4 18 0.0121 0.1603 0.1062 1
O O5 18 0.0201 0.7916 0.9158 1
O O6 18 0.0321 0.5798 0.6886 1
O O7 18 0.0794 0.3862 0.6268 1
O O8 6 0.0000 0.0000 0.2832 1
O O9 6 0.0000 0.0000 0.4856 1
] | 0.045 | 0.026 | 0.0347 | 0.0325 |
MP | Li2Mn2Si2O7 | data_[Li8Mn8Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [13.4514]
_cell_length_b [9.6192]
_cell_length_c [5.0898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Li2Mn2Si2O7]
_chemical_formula_sum '[Li8 Mn8 Si8 O28]'
_cell_volume [658.5750]
_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 4 0.0000 0.0000 0.9836 1
Li Li1 4 0.2500 0.4885 0.5047 1
Mn Mn2 8 0.0879 0.2800 0.9369 1
Si Si3 8 0.1379 0.1135 0.4451 1
O O4 8 0.0607 0.2303 0.3254 1
O O5 8 0.1228 0.0915 0.7616 1
O O6 8 0.1331 0.4661 0.7807 1
O O7 4 0.2500 0.1843 0.3809 1
] | 2.892 | 0.085 | 0.5396 | 0.082 |
MP | Li3Ni(BO3)2 | data_[Li6Ni2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9844]
_cell_length_b [6.3089]
_cell_length_c [8.0522]
_cell_angle_alpha [74.4576]
_cell_angle_beta [89.4067]
_cell_angle_gamma [89.7095]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Ni(BO3)2]
_chemical_formula_sum '[Li6 Ni2 B4 O12]'
_cell_volume [243.9383]
_cell_formula_units_Z [2]
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 2 0.1757 0.8928 0.9270 1
Li Li1 2 0.3267 0.0246 0.2581 1
Li Li2 2 0.3298 0.7397 0.6100 1
Ni Ni3 2 0.1520 0.5518 0.2757 1
B B4 2 0.1603 0.1725 0.5726 1
B B5 2 0.3329 0.3246 0.9098 1
O O6 2 0.1094 0.7687 0.3984 1
O O7 2 0.1991 0.4888 0.7856 1
O O8 2 0.2060 0.1628 0.0290 1
O O9 2 0.2801 0.2816 0.4135 1
O O10 2 0.2912 0.0083 0.6852 1
O O11 2 0.3842 0.6705 0.0957 1
] | 1.195 | 0.062 | 0.3483 | 0.0643 |
MP | LaBO3 | data_[La2B2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.1882]
_cell_length_b [5.1307]
_cell_length_c [6.4276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3145]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LaBO3]
_chemical_formula_sum '[La2 B2 O6]'
_cell_volume [131.1215]
_cell_formula_units_Z [2]
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
[
La La0 2 0.3833 0.2500 0.2238 1
B B1 2 0.0012 0.2500 0.7462 1
O O2 4 0.1570 0.0173 0.8288 1
O O3 2 0.3285 0.7500 0.3886 1
] | 4.002 | 0.014 | 0.6179 | 0.0199 |
MP | UH18N5F7 | data_[U4H72N20F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6670]
_cell_length_b [12.3361]
_cell_length_c [14.6175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3591]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UH18N5F7]
_chemical_formula_sum '[U4 H72 N20 F28]'
_cell_volume [1111.8227]
_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
[
U U0 4 0.1086 0.2411 0.9038 1
H H1 4 0.1480 0.5855 0.9550 1
H H2 4 0.1776 0.6207 0.3410 1
H H3 4 0.1790 0.0807 0.2135 1
H H4 4 0.1801 0.5078 0.6249 1
H H5 4 0.1843 0.6068 0.8469 1
H H6 4 0.2043 0.6020 0.4606 1
H H7 4 0.2310 0.5122 0.1424 1
H H8 4 0.2521 0.0664 0.7358 1
H H9 4 0.3025 0.0012 0.4192 1
H H10 4 0.3076 0.1133 0.1378 1
H H11 4 0.3269 0.5151 0.4083 1
H H12 4 0.3410 0.1077 0.6516 1
H H13 4 0.3766 0.7407 0.2512 1
H H14 4 0.3770 0.6755 0.1527 1
H H15 4 0.3948 0.6936 0.6567 1
H H16 4 0.3966 0.6227 0.9637 1
H H17 4 0.4152 0.0133 0.2279 1
H H18 4 0.4223 0.6443 0.4360 1
N N19 4 0.2582 0.5797 0.9204 1
N N20 4 0.2706 0.0496 0.1757 1
N N21 4 0.2837 0.5959 0.4116 1
N N22 4 0.3197 0.7428 0.1757 1
N N23 4 0.3328 0.0411 0.6923 1
F F24 4 0.0043 0.1223 0.4736 1
F F25 4 0.0170 0.1488 0.2669 1
F F26 4 0.0291 0.6236 0.7257 1
F F27 4 0.0377 0.6149 0.5295 1
F F28 4 0.3562 0.2224 0.0722 1
F F29 4 0.3751 0.1231 0.9046 1
F F30 4 0.3898 0.1377 0.4246 1
] | 0.388 | 0.001 | 0.173 | 0.0024 |
MP | Sn(PO3)3 | data_[Sn4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4831]
_cell_length_b [10.2018]
_cell_length_c [10.5847]
_cell_angle_alpha [109.0344]
_cell_angle_beta [109.5529]
_cell_angle_gamma [105.6854]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sn(PO3)3]
_chemical_formula_sum '[Sn4 P12 O36]'
_cell_volume [825.2706]
_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
[
Sn Sn0 2 0.2354 0.7372 0.2711 1
Sn Sn1 2 0.3015 0.1379 0.1917 1
P P2 2 0.0977 0.2139 0.9008 1
P P3 2 0.1502 0.5088 0.8928 1
P P4 2 0.2044 0.9622 0.8088 1
P P5 2 0.3157 0.5559 0.7013 1
P P6 2 0.3804 0.0235 0.6268 1
P P7 2 0.4211 0.3158 0.5986 1
O O8 2 0.0299 0.5594 0.2270 1
O O9 2 0.0684 0.8137 0.6922 1
O O10 2 0.0884 0.8360 0.1906 1
O O11 2 0.1489 0.1034 0.8037 1
O O12 2 0.1495 0.2307 0.0575 1
O O13 2 0.1682 0.4934 0.5583 1
O O14 2 0.1892 0.6191 0.0482 1
O O15 2 0.1960 0.3709 0.9028 1
O O16 2 0.2720 0.8703 0.4862 1
O O17 2 0.2752 0.5892 0.8480 1
O O18 2 0.2978 0.0008 0.9717 1
O O19 2 0.3323 0.1528 0.5984 1
O O20 2 0.3453 0.3071 0.4479 1
O O21 2 0.3528 0.0161 0.7613 1
O O22 2 0.3907 0.4279 0.7208 1
O O23 2 0.3916 0.6425 0.3335 1
O O24 2 0.4333 0.9280 0.3178 1
O O25 2 0.4660 0.7028 0.7635 1
] | 2.345 | 0.051 | 0.4909 | 0.0552 |
MP | Fe2NiO4 | data_[Fe32Ni16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3622]
_cell_length_b [6.0246]
_cell_length_c [19.9255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4084]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Fe2NiO4]
_chemical_formula_sum '[Fe32 Ni16 O64]'
_cell_volume [1223.4491]
_cell_formula_units_Z [16]
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
[
Fe Fe0 4 0.2182 0.2522 0.4073 1
Fe Fe1 4 0.2215 0.2482 0.9074 1
Fe Fe2 4 0.4691 0.2499 0.6569 1
Fe Fe3 4 0.4698 0.2524 0.1542 1
Fe Fe4 2 0.0928 0.0000 0.2777 1
Fe Fe5 2 0.1902 0.0000 0.5628 1
Fe Fe6 2 0.1914 0.5000 0.0616 1
Fe Fe7 2 0.2475 0.0000 0.7502 1
Fe Fe8 2 0.3446 0.0000 0.0300 1
Fe Fe9 2 0.4392 0.0000 0.3106 1
Fe Fe10 2 0.4411 0.5000 0.8137 1
Fe Fe11 2 0.4965 0.0000 0.5008 1
Ni Ni12 2 0.0940 0.5000 0.7829 1
Ni Ni13 2 0.2169 0.0000 0.1550 1
Ni Ni14 2 0.2189 0.5000 0.6567 1
Ni Ni15 2 0.2493 0.5000 0.2516 1
Ni Ni16 2 0.3445 0.5000 0.5314 1
Ni Ni17 2 0.4670 0.5000 0.4066 1
Ni Ni18 2 0.4689 0.0000 0.9076 1
Ni Ni19 2 0.4988 0.5000 0.9994 1
O O20 4 0.0366 0.7641 0.3436 1
O O21 4 0.0386 0.2580 0.8475 1
O O22 4 0.1462 0.2552 0.7183 1
O O23 4 0.1465 0.2343 0.2165 1
O O24 4 0.2888 0.7674 0.0918 1
O O25 4 0.2917 0.2549 0.5939 1
O O26 4 0.3955 0.2278 0.9700 1
O O27 4 0.3992 0.2584 0.4673 1
O O28 2 0.0214 0.5000 0.0932 1
O O29 2 0.0249 0.0000 0.5973 1
O O30 2 0.0279 0.0000 0.0997 1
O O31 2 0.0377 0.5000 0.6010 1
O O32 2 0.1551 0.0000 0.4626 1
O O33 2 0.1587 0.5000 0.9639 1
O O34 2 0.1605 0.5000 0.4665 1
O O35 2 0.1750 0.0000 0.9675 1
O O36 2 0.2718 0.0000 0.3451 1
O O37 2 0.2777 0.5000 0.3539 1
O O38 2 0.2780 0.5000 0.8487 1
O O39 2 0.2807 0.0000 0.8486 1
O O40 2 0.4003 0.5000 0.7126 1
O O41 2 0.4076 0.0000 0.2126 1
O O42 2 0.4123 0.0000 0.7151 1
O O43 2 0.4156 0.5000 0.2134 1
] | 1.28 | 0.087 | 0.3617 | 0.0835 |
MP | K2MnF4 | data_[K4Mn2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2502]
_cell_length_b [4.2502]
_cell_length_c [13.4596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [K2MnF4]
_chemical_formula_sum '[K4 Mn2 F8]'
_cell_volume [243.1368]
_cell_formula_units_Z [2]
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
[
K K0 4 0.0000 0.0000 0.3537 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0000 0.0000 0.1589 1
F F3 4 0.0000 0.5000 0.0000 1
] | 2.807 | 0.0 | 0.5325 | 0.0 |
MP | Na2CO5 | data_[Na4C2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.2523]
_cell_length_b [5.2104]
_cell_length_c [6.1363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0718]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Na2CO5]
_chemical_formula_sum '[Na4 C2 O10]'
_cell_volume [281.2226]
_cell_formula_units_Z [2]
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
[
Na Na0 2 0.0458 0.0000 0.0053 1
Na Na1 2 0.4707 0.5000 0.5267 1
C C2 2 0.3397 0.0000 0.7689 1
O O3 4 0.1310 0.3774 0.2969 1
O O4 4 0.4040 0.2140 0.7505 1
O O5 2 0.2077 0.0000 0.7983 1
] | 0.212 | 0.332 | 0.1129 | 0.2241 |
MP | NaTb(Pd3O4)2 | data_[Na1Tb1Pd6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tb 1.1000 1.7500 0.9815
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3]
_cell_length_a [5.8351]
_cell_length_b [5.8351]
_cell_length_c [5.8351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [200]
_chemical_formula_structural [NaTb(Pd3O4)2]
_chemical_formula_sum '[Na1 Tb1 Pd6 O8]'
_cell_volume [198.6791]
_cell_formula_units_Z [1]
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
[
Na Na0 1 0.5000 0.5000 0.5000 1
Tb Tb1 1 0.0000 0.0000 0.0000 1
Pd Pd2 6 0.0000 0.5000 0.2514 1
O O3 8 0.2410 0.2410 0.2410 1
] | 0.021 | 0.0 | 0.019 | 0.0 |
MP | V2CrO7 | data_[V8Cr4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [8.6358]
_cell_length_b [8.6358]
_cell_length_c [8.6358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [V2CrO7]
_chemical_formula_sum '[V8 Cr4 O28]'
_cell_volume [644.0411]
_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
[
V V0 8 0.1192 0.6192 0.8808 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
O O2 24 0.0624 0.6919 0.4075 1
O O3 4 0.0000 0.0000 0.5000 1
] | 0.683 | 0.045 | 0.2504 | 0.0501 |
MP | KLi3Zr2(Si2O5)6 | data_[K2Li6Zr4Si24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6/mcc]
_cell_length_a [10.2555]
_cell_length_b [10.2555]
_cell_length_c [14.5712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [192]
_chemical_formula_structural [KLi3Zr2(Si2O5)6]
_chemical_formula_sum '[K2 Li6 Zr4 Si24 O60]'
_cell_volume [1327.2140]
_cell_formula_units_Z [2]
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
[
K K0 2 0.0000 0.0000 0.2500 1
Li Li1 6 0.0000 0.5000 0.2500 1
Zr Zr2 4 0.3333 0.6667 0.7500 1
Si Si3 24 0.1126 0.3517 0.1084 1
O O4 24 0.0593 0.2769 0.3677 1
O O5 24 0.1564 0.4968 0.1721 1
O O6 12 0.1268 0.3957 0.0000 1
] | 5.167 | 0.0 | 0.6814 | 0.0 |
MP | RbZrCdF7 | data_[Rb4Zr4Cd4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zr 1.3300 1.5500 0.8600
Cd 1.6900 1.5500 1.0900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.9402]
_cell_length_b [11.3202]
_cell_length_c [8.6705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [RbZrCdF7]
_chemical_formula_sum '[Rb4 Zr4 Cd4 F28]'
_cell_volume [681.1898]
_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 Rb0 4 0.0000 0.5000 0.0000 1
Zr Zr1 4 0.0000 0.1932 0.2500 1
Cd Cd2 4 0.0000 0.1914 0.7500 1
F F3 8 0.0000 0.2036 0.0139 1
F F4 8 0.1770 0.3483 0.2500 1
F F5 8 0.2053 0.3579 0.7500 1
F F6 4 0.0000 0.0105 0.2500 1
] | 5.107 | 0.0 | 0.6784 | 0.0 |
MP | CaTlCl3 | data_[Ca2Tl2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.6353]
_cell_length_b [7.6384]
_cell_length_c [5.3977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaTlCl3]
_chemical_formula_sum '[Ca2 Tl2 Cl6]'
_cell_volume [314.8013]
_cell_formula_units_Z [2]
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
[
Ca Ca0 2 0.0054 0.5000 0.5154 1
Tl Tl1 2 0.0078 0.0000 0.9973 1
Cl Cl2 4 0.2540 0.2493 0.5183 1
Cl Cl3 2 0.4930 0.0000 0.0154 1
] | 3.963 | 0.039 | 0.6155 | 0.0447 |
MP | Ba(H2O3)2 | data_[Ba4H16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.5274]
_cell_length_b [6.3644]
_cell_length_c [8.4195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6016]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba(H2O3)2]
_chemical_formula_sum '[Ba4 H16 O24]'
_cell_volume [452.9224]
_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
[
Ba Ba0 4 0.0000 0.2049 0.2500 1
H H1 8 0.0904 0.2758 0.6267 1
H H2 8 0.2020 0.4715 0.9537 1
O O3 8 0.0317 0.4225 0.9454 1
O O4 8 0.1744 0.1619 0.6772 1
O O5 8 0.1763 0.0118 0.5425 1
] | 2.524 | 0.322 | 0.5078 | 0.2194 |
MP | CdI2 | data_[Cd9I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3459]
_cell_length_b [4.3459]
_cell_length_c [66.0873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd9 I18]'
_cell_volume [1080.9539]
_cell_formula_units_Z [9]
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
[
Cd Cd0 1 0.0000 0.0000 0.1389 1
Cd Cd1 1 0.0000 0.0000 0.3611 1
Cd Cd2 1 0.0000 0.0000 0.5833 1
Cd Cd3 1 0.0000 0.0000 0.8056 1
Cd Cd4 1 0.0000 0.0000 0.9167 1
Cd Cd5 1 0.3333 0.6667 0.6944 1
Cd Cd6 1 0.6667 0.3333 0.0278 1
Cd Cd7 1 0.6667 0.3333 0.2500 1
Cd Cd8 1 0.6667 0.3333 0.4722 1
I I9 1 0.0000 0.0000 0.0017 1
I I10 1 0.0000 0.0000 0.2239 1
I I11 1 0.0000 0.0000 0.4461 1
I I12 1 0.0000 0.0000 0.7205 1
I I13 1 0.3333 0.6667 0.0539 1
I I14 1 0.3333 0.6667 0.1650 1
I I15 1 0.3333 0.6667 0.2761 1
I I16 1 0.3333 0.6667 0.3872 1
I I17 1 0.3333 0.6667 0.4984 1
I I18 1 0.3333 0.6667 0.6094 1
I I19 1 0.3333 0.6667 0.8317 1
I I20 1 0.3333 0.6667 0.9428 1
I I21 1 0.6667 0.3333 0.1128 1
I I22 1 0.6667 0.3333 0.3350 1
I I23 1 0.6667 0.3333 0.5572 1
I I24 1 0.6667 0.3333 0.6683 1
I I25 1 0.6667 0.3333 0.7794 1
I I26 1 0.6667 0.3333 0.8905 1
] | 2.341 | 0.0 | 0.4905 | 0.0 |
MP | Ga3NO3 | data_[Ga6N2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.3176]
_cell_length_b [8.3176]
_cell_length_c [3.1428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ga3NO3]
_chemical_formula_sum '[Ga6 N2 O6]'
_cell_volume [188.3005]
_cell_formula_units_Z [2]
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
[
Ga Ga0 6 0.1749 0.7615 0.2500 1
N N1 2 0.3333 0.6667 0.2500 1
O O2 6 0.0265 0.7074 0.7500 1
] | 0.001 | 0.068 | 0.0017 | 0.069 |
MP | K5In3P6Se19 | data_[K10In6P12Se38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8984]
_cell_length_b [13.5416]
_cell_length_c [18.8488]
_cell_angle_alpha [86.7332]
_cell_angle_beta [88.4249]
_cell_angle_gamma [81.7896]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K5In3P6Se19]
_chemical_formula_sum '[K10 In6 P12 Se38]'
_cell_volume [1991.7157]
_cell_formula_units_Z [2]
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
[
K K0 2 0.0501 0.8450 0.5583 1
K K1 2 0.2377 0.8850 0.0897 1
K K2 2 0.2496 0.2159 0.7952 1
K K3 2 0.2677 0.5933 0.9245 1
K K4 2 0.4274 0.3530 0.6087 1
In In5 2 0.1826 0.4352 0.3220 1
In In6 2 0.2442 0.2640 0.1586 1
In In7 2 0.4941 0.9014 0.6705 1
P P8 2 0.0881 0.5608 0.4936 1
P P9 2 0.1237 0.5698 0.1420 1
P P10 2 0.1384 0.9006 0.8037 1
P P11 2 0.3601 0.9409 0.8682 1
P P12 2 0.3746 0.6075 0.1868 1
P P13 2 0.4971 0.0651 0.5357 1
Se Se14 2 0.0005 0.8287 0.8952 1
Se Se15 2 0.0005 0.9662 0.2457 1
Se Se16 2 0.0101 0.6922 0.0726 1
Se Se17 2 0.0215 0.3098 0.5692 1
Se Se18 2 0.0498 0.4651 0.7655 1
Se Se19 2 0.1568 0.5869 0.6035 1
Se Se20 2 0.1790 0.4340 0.0761 1
Se Se21 2 0.2133 0.2398 0.2955 1
Se Se22 2 0.2607 0.7877 0.7292 1
Se Se23 2 0.2620 0.0485 0.9440 1
Se Se24 2 0.2671 0.0605 0.6073 1
Se Se25 2 0.2773 0.9658 0.3951 1
Se Se26 2 0.3066 0.7301 0.2562 1
Se Se27 2 0.3225 0.4746 0.4422 1
Se Se28 2 0.4590 0.9996 0.2101 1
Se Se29 2 0.4678 0.3593 0.9052 1
Se Se30 2 0.4758 0.4613 0.2422 1
Se Se31 2 0.4844 0.7962 0.9219 1
Se Se32 2 0.4919 0.1973 0.4614 1
] | 1.065 | 0.002 | 0.3264 | 0.0042 |
MP | Ba2ZnSi2O7 | data_[Ba8Zn4Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.5403]
_cell_length_b [10.8832]
_cell_length_c [8.5518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2ZnSi2O7]
_chemical_formula_sum '[Ba8 Zn4 Si8 O28]'
_cell_volume [742.2028]
_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
[
Ba Ba0 8 0.2266 0.0420 0.9740 1
Zn Zn1 4 0.0000 0.2585 0.2500 1
Si Si2 8 0.1138 0.2814 0.6372 1
O O3 8 0.0280 0.3525 0.4563 1
O O4 8 0.1091 0.1326 0.6326 1
O O5 8 0.2000 0.1569 0.2652 1
O O6 4 0.0000 0.3337 0.7500 1
] | 4.003 | 0.0 | 0.6179 | 0.0 |
MP | Cs2K2B10O17 | data_[Cs8K8B40O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.0364]
_cell_length_b [6.6813]
_cell_length_c [11.4609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2K2B10O17]
_chemical_formula_sum '[Cs8 K8 B40 O68]'
_cell_volume [1719.9405]
_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 Cs0 8 0.0548 0.3077 0.5937 1
K K1 8 0.2288 0.4177 0.6741 1
B B2 8 0.0516 0.1746 0.2343 1
B B3 8 0.1353 0.1817 0.1290 1
B B4 8 0.1442 0.3471 0.3364 1
B B5 8 0.1501 0.2918 0.9259 1
B B6 8 0.1671 0.0571 0.4850 1
O O7 8 0.0728 0.1288 0.1352 1
O O8 8 0.0787 0.3097 0.3190 1
O O9 8 0.1317 0.3305 0.0290 1
O O10 8 0.1550 0.4327 0.8421 1
O O11 8 0.1637 0.0094 0.6001 1
O O12 8 0.1655 0.0948 0.9001 1
O O13 8 0.1685 0.2677 0.2392 1
O O14 8 0.1734 0.2537 0.4547 1
O O15 4 0.0000 0.0783 0.2500 1
] | 4.622 | 0.0 | 0.6535 | 0.0 |
MP | Ti2Fe(PO5)2 | data_[Ti4Fe2P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4570]
_cell_length_b [7.5096]
_cell_length_c [7.5249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9131]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ti2Fe(PO5)2]
_chemical_formula_sum '[Ti4 Fe2 P4 O20]'
_cell_volume [365.2462]
_cell_formula_units_Z [2]
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
[
Ti Ti0 4 0.2641 0.2235 0.2918 1
Fe Fe1 2 0.0000 0.0000 0.5000 1
P P2 4 0.2479 0.6181 0.4978 1
O O3 4 0.0602 0.7460 0.4135 1
O O4 4 0.2195 0.0060 0.8199 1
O O5 4 0.2328 0.1583 0.4969 1
O O6 4 0.2619 0.5047 0.6754 1
O O7 4 0.4442 0.7320 0.5757 1
] | 1.946 | 0.0 | 0.4491 | 0.0 |
MP | TiPb7N6 | data_[Ti4Pb28N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.8433]
_cell_length_b [7.3313]
_cell_length_c [12.9686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [TiPb7N6]
_chemical_formula_sum '[Ti4 Pb28 N24]'
_cell_volume [1221.0961]
_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
[
Ti Ti0 4 0.0000 0.1647 0.2500 1
Pb Pb1 8 0.0050 0.2314 0.5254 1
Pb Pb2 8 0.2085 0.1777 0.1251 1
Pb Pb3 8 0.2420 0.0277 0.8635 1
Pb Pb4 4 0.0000 0.4315 0.7500 1
N N5 8 0.0364 0.0447 0.1192 1
N N6 8 0.1133 0.3328 0.2713 1
N N7 8 0.1750 0.2875 0.9619 1
] | 0.6 | 0.378 | 0.2308 | 0.2451 |
MP | Li2MnPHO5 | data_[Li4Mn2P2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2402]
_cell_length_b [5.7016]
_cell_length_c [7.7804]
_cell_angle_alpha [108.4926]
_cell_angle_beta [107.7726]
_cell_angle_gamma [95.6903]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2MnPHO5]
_chemical_formula_sum '[Li4 Mn2 P2 H2 O10]'
_cell_volume [204.9355]
_cell_formula_units_Z [2]
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 0.2295 0.5933 0.2862 1
Li Li1 1 0.5412 0.8657 0.1842 1
Li Li2 1 0.7512 0.5931 0.5829 1
Li Li3 1 0.7882 0.3787 0.8504 1
Mn Mn4 1 0.0478 0.0235 0.5210 1
Mn Mn5 1 0.9938 0.9932 0.9953 1
P P6 1 0.3300 0.6218 0.7516 1
P P7 1 0.6586 0.3744 0.2174 1
H H8 1 0.3415 0.0799 0.3408 1
H H9 1 0.6402 0.9657 0.6558 1
O O10 1 0.0671 0.6168 0.8064 1
O O11 1 0.1916 0.9286 0.2662 1
O O12 1 0.2988 0.7412 0.5923 1
O O13 1 0.3596 0.2710 0.0796 1
O O14 1 0.3837 0.3521 0.6676 1
O O15 1 0.5861 0.7730 0.9368 1
O O16 1 0.6807 0.6606 0.3395 1
O O17 1 0.7304 0.2342 0.3644 1
O O18 1 0.8392 0.0363 0.7168 1
O O19 1 0.8668 0.3599 0.1118 1
] | 3.396 | 0.06 | 0.5779 | 0.0626 |
MP | Zn3P2H2O9 | data_[Zn12P8H8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8147]
_cell_length_b [4.9408]
_cell_length_c [16.9951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1850]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zn3P2H2O9]
_chemical_formula_sum '[Zn12 P8 H8 O36]'
_cell_volume [737.1396]
_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
[
Zn Zn0 4 0.0801 0.0096 0.1805 1
Zn Zn1 4 0.3300 0.2017 0.4446 1
Zn Zn2 4 0.4339 0.2043 0.6536 1
P P3 4 0.2382 0.0089 0.7832 1
P P4 4 0.3148 0.7092 0.5558 1
H H5 4 0.0676 0.0457 0.5930 1
H H6 4 0.0830 0.7147 0.9345 1
O O7 4 0.0268 0.2307 0.5831 1
O O8 4 0.0952 0.6680 0.2585 1
O O9 4 0.1830 0.7448 0.6069 1
O O10 4 0.1976 0.1550 0.8594 1
O O11 4 0.2589 0.2325 0.7182 1
O O12 4 0.2774 0.6722 0.9722 1
O O13 4 0.3613 0.0969 0.0484 1
O O14 4 0.3847 0.6581 0.2906 1
O O15 4 0.4617 0.6453 0.0965 1
] | 3.497 | 0.009 | 0.585 | 0.014 |
MP | V2NiO6 | data_[V8Ni4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0715]
_cell_length_b [9.0798]
_cell_length_c [5.8565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9898]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [V2NiO6]
_chemical_formula_sum '[V8 Ni4 O24]'
_cell_volume [500.0221]
_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
[
V V0 8 0.2038 0.4084 0.7441 1
Ni Ni1 4 0.0000 0.0842 0.7500 1
O O2 8 0.1136 0.0790 0.1368 1
O O3 8 0.1387 0.4903 0.4454 1
O O4 8 0.1464 0.2340 0.7255 1
] | 2.7 | 0.013 | 0.5234 | 0.0188 |
MP | Er2PbS4 | data_[Er8Pb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.0268]
_cell_length_b [3.9743]
_cell_length_c [14.2962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Er2PbS4]
_chemical_formula_sum '[Er8 Pb4 S16]'
_cell_volume [683.3329]
_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
[
Er Er0 4 0.0630 0.7500 0.1100 1
Er Er1 4 0.0819 0.7500 0.5980 1
Pb Pb2 4 0.2374 0.7500 0.3313 1
S S3 4 0.0236 0.2500 0.7137 1
S S4 4 0.0852 0.7500 0.9223 1
S S5 4 0.1294 0.2500 0.4709 1
S S6 4 0.2066 0.2500 0.1690 1
] | 2.251 | 0.002 | 0.4816 | 0.0042 |
MP | LiZn2Ru | data_[Li2Zn4Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.2173]
_cell_length_b [10.6147]
_cell_length_c [15.0997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiZn2Ru]
_chemical_formula_sum '[Li2 Zn4 Ru2]'
_cell_volume [1637.6136]
_cell_formula_units_Z [2]
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 2 0.0000 0.0000 0.0000 1
Zn Zn1 4 0.2437 0.5000 0.5000 1
Ru Ru2 2 0.0000 0.5000 0.5000 1
] | 0.046 | 1.941 | 0.0353 | 0.647 |
MP | TlHg(AsS2)3 | data_[Tl4Hg4As12S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2034]
_cell_length_b [12.2973]
_cell_length_c [17.3000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6906]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlHg(AsS2)3]
_chemical_formula_sum '[Tl4 Hg4 As12 S24]'
_cell_volume [1242.5672]
_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
[
Tl Tl0 4 0.0724 0.6154 0.6975 1
Hg Hg1 4 0.1683 0.0946 0.5975 1
As As2 4 0.3101 0.6748 0.4179 1
As As3 4 0.4070 0.1318 0.4327 1
As As4 4 0.4393 0.6284 0.2446 1
S S5 4 0.0625 0.1363 0.4509 1
S S6 4 0.2312 0.1403 0.2898 1
S S7 4 0.2562 0.6509 0.8843 1
S S8 4 0.3613 0.1394 0.1187 1
S S9 4 0.3701 0.0535 0.7425 1
S S10 4 0.4988 0.1851 0.9433 1
] | 1.675 | 0.003 | 0.4167 | 0.0058 |
MP | K2SbF5 | data_[K24Sb12F60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.4441]
_cell_length_b [6.6030]
_cell_length_c [15.4979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2SbF5]
_chemical_formula_sum '[K24 Sb12 F60]'
_cell_volume [1784.9379]
_cell_formula_units_Z [12]
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
[
K K0 4 0.0183 0.7476 0.5616 1
K K1 4 0.0843 0.2378 0.2092 1
K K2 4 0.2479 0.7463 0.6317 1
K K3 4 0.3151 0.2405 0.7715 1
K K4 4 0.3509 0.7393 0.9012 1
K K5 4 0.4223 0.2343 0.0430 1
Sb Sb6 4 0.1363 0.7400 0.3412 1
Sb Sb7 4 0.1978 0.2412 0.4986 1
Sb Sb8 4 0.4718 0.7418 0.1727 1
F F9 4 0.0485 0.5421 0.8601 1
F F10 4 0.0494 0.5197 0.3347 1
F F11 4 0.1013 0.7129 0.7203 1
F F12 4 0.1085 0.0625 0.0421 1
F F13 4 0.1311 0.0073 0.5518 1
F F14 4 0.2062 0.5265 0.2786 1
F F15 4 0.2203 0.5457 0.7997 1
F F16 4 0.2273 0.2265 0.1226 1
F F17 4 0.2807 0.0228 0.9899 1
F F18 4 0.2908 0.0384 0.5012 1
F F19 4 0.3812 0.5333 0.1728 1
F F20 4 0.3879 0.5295 0.6928 1
F F21 4 0.4349 0.7096 0.5528 1
F F22 4 0.4425 0.0508 0.8723 1
F F23 4 0.4645 0.0184 0.3920 1
] | 4.687 | 0.003 | 0.657 | 0.0058 |
MP | U(PO2)4 | data_[U8P32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.8399]
_cell_length_b [13.6473]
_cell_length_c [19.8964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [U(PO2)4]
_chemical_formula_sum '[U8 P32 O64]'
_cell_volume [2128.7888]
_cell_formula_units_Z [8]
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
[
U U0 8 0.1506 0.1391 0.1128 1
P P1 8 0.0565 0.1683 0.4838 1
P P2 8 0.1299 0.0762 0.9256 1
P P3 8 0.1467 0.0954 0.6748 1
P P4 8 0.2262 0.1738 0.2939 1
O O5 8 0.0288 0.2473 0.5376 1
O O6 8 0.0652 0.5224 0.3988 1
O O7 8 0.0831 0.6747 0.0704 1
O O8 8 0.0993 0.6856 0.3272 1
O O9 8 0.1653 0.0738 0.0008 1
O O10 8 0.2056 0.1977 0.6538 1
O O11 8 0.2197 0.0157 0.6287 1
O O12 8 0.2413 0.1257 0.2242 1
] | 0.1 | 0.348 | 0.0644 | 0.2316 |
MP | TaTl3Se4 | data_[Ta2Tl6Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [8.0632]
_cell_length_b [8.0632]
_cell_length_c [8.0632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [TaTl3Se4]
_chemical_formula_sum '[Ta2 Tl6 Se8]'
_cell_volume [524.2383]
_cell_formula_units_Z [2]
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
[
Ta Ta0 2 0.0000 0.0000 0.0000 1
Tl Tl1 6 0.0000 0.0000 0.5000 1
Se Se2 8 0.1732 0.1732 0.8268 1
] | 2.253 | 0.0 | 0.4818 | 0.0 |
MP | TaBO4 | data_[Ta4B4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.2823]
_cell_length_b [6.2823]
_cell_length_c [5.5268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [TaBO4]
_chemical_formula_sum '[Ta4 B4 O16]'
_cell_volume [218.1265]
_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
[
Ta Ta0 4 0.0000 0.0000 0.0000 1
B B1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1779 0.3242 1
] | 3.451 | 0.0 | 0.5818 | 0.0 |
MP | Ba4Fe2MoWO12 | data_[Ba12Fe6Mo3W3O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8250]
_cell_length_b [5.8250]
_cell_length_c [28.4903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba4Fe2MoWO12]
_chemical_formula_sum '[Ba12 Fe6 Mo3 W3 O36]'
_cell_volume [837.1692]
_cell_formula_units_Z [3]
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
[
Ba Ba0 6 0.0000 0.0000 0.1264 1
Ba Ba1 6 0.0000 0.0000 0.3767 1
Fe Fe2 6 0.0000 0.0000 0.2464 1
Mo Mo3 3 -0.0000 -0.0000 0.5000 1
W W4 3 0.0000 0.0000 0.0000 1
O O5 18 0.0035 0.5017 0.8757 1
O O6 18 0.0120 0.5060 0.6270 1
] | 1.281 | 0.266 | 0.3618 | 0.1917 |
MP | MgAl2SiHO7 | data_[Mg8Al16Si8H8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5764]
_cell_length_b [5.5411]
_cell_length_c [17.9924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgAl2SiHO7]
_chemical_formula_sum '[Mg8 Al16 Si8 H8 O56]'
_cell_volume [935.9131]
_cell_formula_units_Z [8]
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
[
Mg Mg0 8 0.0802 0.2474 0.0005 1
Al Al1 8 0.2499 0.3469 0.7505 1
Al Al2 4 0.0000 0.0977 0.7500 1
Al Al3 4 0.2500 0.2500 0.5000 1
Si Si4 8 0.0357 0.4027 0.3437 1
H H5 8 0.1349 0.0997 0.6107 1
O O6 8 0.0713 0.3995 0.4377 1
O O7 8 0.1050 0.3526 0.8126 1
O O8 8 0.1053 0.1587 0.3121 1
O O9 8 0.1164 0.1029 0.5533 1
O O10 8 0.1389 0.4026 0.1869 1
O O11 8 0.1488 0.0973 0.7006 1
O O12 8 0.2348 0.0594 0.9543 1
] | 0.355 | 0.113 | 0.1628 | 0.1019 |
MP | Mn3(OF2)2 | data_[Mn6O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.8960]
_cell_length_b [4.8960]
_cell_length_c [9.3592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Mn3(OF2)2]
_chemical_formula_sum '[Mn6 O4 F8]'
_cell_volume [224.3468]
_cell_formula_units_Z [2]
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
[
Mn Mn0 4 0.0000 0.0000 0.3494 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
O O2 4 0.1830 0.1830 0.5000 1
F F3 8 0.1868 0.1868 0.1851 1
] | 1.02 | 0.044 | 0.3185 | 0.0492 |
MP | Li(Fe2O3)4 | data_[Li2Fe16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9772]
_cell_length_b [5.9932]
_cell_length_c [13.3990]
_cell_angle_alpha [77.2728]
_cell_angle_beta [77.3390]
_cell_angle_gamma [89.9429]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li(Fe2O3)4]
_chemical_formula_sum '[Li2 Fe16 O24]'
_cell_volume [456.2448]
_cell_formula_units_Z [2]
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 0.0389 0.7951 0.4162 1
Li Li1 1 0.5418 0.2927 0.9167 1
Fe Fe2 1 0.0843 0.5866 0.8347 1
Fe Fe3 1 0.2025 0.4577 0.5808 1
Fe Fe4 1 0.2043 0.9602 0.5829 1
Fe Fe5 1 0.2110 0.4554 0.0795 1
Fe Fe6 1 0.3356 0.3303 0.3384 1
Fe Fe7 1 0.3743 0.1292 0.7516 1
Fe Fe8 1 0.4158 0.9213 0.1637 1
Fe Fe9 1 0.5379 0.7899 0.9160 1
Fe Fe10 1 0.5473 0.7931 0.4167 1
Fe Fe11 1 0.6689 0.6636 0.6673 1
Fe Fe12 1 0.7050 0.4518 0.0804 1
Fe Fe13 1 0.7488 0.2478 0.4996 1
Fe Fe14 1 0.8737 0.1280 0.7536 1
Fe Fe15 1 0.8805 0.6249 0.2543 1
Fe Fe16 1 0.8822 0.1201 0.2523 1
Fe Fe17 1 0.9991 0.9954 0.9975 1
O O18 1 0.1112 0.8771 0.2455 1
O O19 1 0.1122 0.3743 0.2515 1
O O20 1 0.1285 0.3602 0.7472 1
O O21 1 0.1310 0.8948 0.7465 1
O O22 1 0.2942 0.5451 0.4264 1
O O23 1 0.2949 0.0319 0.4278 1
O O24 1 0.3045 0.5535 0.9141 1
O O25 1 0.3063 0.0385 0.9056 1
O O26 1 0.4253 0.2026 0.5995 1
O O27 1 0.4460 0.7106 0.5809 1
O O28 1 0.4651 0.2238 0.0832 1
O O29 1 0.4679 0.7020 0.0764 1
O O30 1 0.6208 0.8909 0.7539 1
O O31 1 0.6237 0.3530 0.7453 1
O O32 1 0.6333 0.8736 0.2536 1
O O33 1 0.6443 0.3784 0.2435 1
O O34 1 0.7777 0.5488 0.9218 1
O O35 1 0.7836 0.5664 0.4073 1
O O36 1 0.7860 0.0287 0.4051 1
O O37 1 0.7899 0.0355 0.9073 1
O O38 1 0.9499 0.6914 0.0895 1
O O39 1 0.9517 0.2158 0.0868 1
O O40 1 0.9731 0.2030 0.5922 1
O O41 1 0.9769 0.7072 0.5868 1
] | 0.875 | 0.071 | 0.2912 | 0.0714 |
MP | H23RuS2N5ClO12 | data_[H46Ru2S4N10Cl2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4701]
_cell_length_b [9.8332]
_cell_length_c [14.0939]
_cell_angle_alpha [80.6339]
_cell_angle_beta [79.5071]
_cell_angle_gamma [80.6558]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H23RuS2N5ClO12]
_chemical_formula_sum '[H46 Ru2 S4 N10 Cl2 O24]'
_cell_volume [861.7483]
_cell_formula_units_Z [2]
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
[
H H0 2 0.0108 0.3815 0.9442 1
H H1 2 0.0187 0.7814 0.7350 1
H H2 2 0.0644 0.6008 0.3688 1
Ru Ru3 2 0.0876 0.5081 0.7622 1
H H4 2 0.1387 0.6193 0.5740 1
H H5 2 0.1543 0.2294 0.7821 1
H H6 2 0.1682 0.2708 0.1718 1
H H7 2 0.1747 0.4785 0.0673 1
H H8 2 0.1991 0.2711 0.2871 1
H H9 2 0.2010 0.6272 0.1054 1
H H10 2 0.2075 0.1751 0.0339 1
H H11 2 0.2079 0.9656 0.6472 1
H H12 2 0.2240 0.6240 0.2612 1
H H13 2 0.2391 0.4670 0.3320 1
H H14 2 0.2515 0.9874 0.4429 1
H H15 2 0.2755 0.9122 0.9502 1
H H16 2 0.3155 0.8155 0.8671 1
H H17 2 0.3174 0.4786 0.5887 1
H H18 2 0.3274 0.2892 0.6894 1
H H19 2 0.3582 0.6288 0.6183 1
H H20 2 0.3711 0.8422 0.4189 1
H H21 2 0.3717 0.2852 0.8028 1
H H22 2 0.3748 0.2621 0.9703 1
H H23 2 0.3848 0.8370 0.6530 1
S S24 2 0.2631 0.8927 0.1546 1
S S25 2 0.2709 0.2578 0.4961 1
N N26 2 0.0901 0.2898 0.2396 1
N N27 2 0.0932 0.5620 0.1002 1
N N28 2 0.1376 0.5537 0.3074 1
N N29 2 0.2432 0.5663 0.6195 1
N N30 2 0.2548 0.3046 0.7592 1
Cl Cl31 2 0.3345 0.5709 0.8349 1
O O32 2 0.0593 0.3419 0.5140 1
O O33 2 0.0599 0.8681 0.2158 1
O O34 2 0.2336 0.8673 0.6736 1
O O35 2 0.2360 0.2728 0.0134 1
O O36 2 0.2389 0.9872 0.0630 1
O O37 2 0.2476 0.9113 0.4049 1
O O38 2 0.2489 0.9060 0.8846 1
O O39 2 0.2622 0.1079 0.5210 1
O O40 2 0.3624 0.2910 0.3890 1
O O41 2 0.3835 0.7538 0.1290 1
O O42 2 0.3868 0.9580 0.2114 1
O O43 2 0.4158 0.3016 0.5545 1
] | 0.023 | 0.128 | 0.0205 | 0.112 |
MP | Na5EuTaAs4 | data_[Na20Eu4Ta4As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Eu 1.2000 1.8500 1.1985
Ta 1.5000 1.4500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.5627]
_cell_length_b [16.6522]
_cell_length_c [7.4925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na5EuTaAs4]
_chemical_formula_sum '[Na20 Eu4 Ta4 As16]'
_cell_volume [1193.0344]
_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
[
Na Na0 4 0.0039 0.1429 0.7163 1
Na Na1 4 0.2193 0.0689 0.2098 1
Na Na2 4 0.2818 0.4286 0.7214 1
Na Na3 4 0.2949 0.2340 0.8866 1
Na Na4 4 0.4974 0.0309 0.8868 1
Eu Eu5 4 0.2046 0.2642 0.3907 1
Ta Ta6 4 0.0014 0.3346 0.9994 1
As As7 4 0.0003 0.3307 0.6664 1
As As8 4 0.2147 0.4031 0.1127 1
As As9 4 0.2834 0.0975 0.5976 1
As As10 4 0.4982 0.3083 0.6070 1
] | 0.249 | 0.0 | 0.1268 | 0.0 |
MP | GeWO4 | data_[Ge2W2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.0969]
_cell_length_b [6.0422]
_cell_length_c [5.1698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1166]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [GeWO4]
_chemical_formula_sum '[Ge2 W2 O8]'
_cell_volume [159.1827]
_cell_formula_units_Z [2]
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
[
Ge Ge0 2 0.5000 0.3084 0.2500 1
W W1 2 0.0000 0.1702 0.7500 1
O O2 4 0.2043 0.0978 0.4425 1
O O3 4 0.2422 0.3640 0.8867 1
] | 1.406 | 0.232 | 0.3804 | 0.1738 |
MP | Sr(AsO3)2 | data_[Sr2As4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [4.9495]
_cell_length_b [4.9495]
_cell_length_c [10.9695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Sr(AsO3)2]
_chemical_formula_sum '[Sr2 As4 O12]'
_cell_volume [232.7204]
_cell_formula_units_Z [2]
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
[
Sr Sr0 2 0.0000 0.0000 0.2500 1
As As1 4 0.3333 0.6667 0.5000 1
O O2 12 0.0000 0.3840 0.0967 1
] | 3.258 | 0.0 | 0.5679 | 0.0 |
MP | Li7CoOF7 | data_[Li7Co1O1F7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.9404]
_cell_length_b [8.3013]
_cell_length_c [5.8755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Li7CoOF7]
_chemical_formula_sum '[Li7 Co1 O1 F7]'
_cell_volume [143.4167]
_cell_formula_units_Z [1]
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 2 0.0000 0.2460 0.0124 1
Li Li1 2 0.0000 0.2586 0.4919 1
Li Li2 1 0.5000 0.0000 0.2313 1
Li Li3 1 0.5000 0.5000 0.2467 1
Li Li4 1 0.5000 0.5000 0.7517 1
Co Co5 1 0.5000 0.0000 0.7783 1
O O6 1 0.0000 0.0000 0.9976 1
F F7 2 0.5000 0.2551 0.2535 1
F F8 2 0.5000 0.2574 0.7401 1
F F9 1 0.0000 0.0000 0.4999 1
F F10 1 0.0000 0.5000 0.4977 1
F F11 1 0.0000 0.5000 0.9995 1
] | 2.305 | 0.065 | 0.487 | 0.0667 |
MP | Na4SrSi8O23 | data_[Na16Sr4Si32O92]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [22.3698]
_cell_length_b [7.1071]
_cell_length_c [13.6177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4490]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Na4SrSi8O23]
_chemical_formula_sum '[Na16 Sr4 Si32 O92]'
_cell_volume [2163.0221]
_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
[
Na Na0 4 0.0031 0.2301 0.5137 1
Na Na1 4 0.2522 0.2481 0.4958 1
Na Na2 4 0.4901 0.2277 0.0013 1
Na Na3 2 0.0000 0.4731 0.7500 1
Na Na4 2 0.5000 0.4870 0.7500 1
Sr Sr5 2 0.0000 0.0252 0.2500 1
Sr Sr6 2 0.5000 0.0079 0.2500 1
Si Si7 4 0.1112 0.2892 0.1402 1
Si Si8 4 0.1235 0.2823 0.6541 1
Si Si9 4 0.1280 0.0080 0.4775 1
Si Si10 4 0.1826 0.0150 0.2805 1
Si Si11 4 0.3151 0.0143 0.2203 1
Si Si12 4 0.3729 0.0065 0.5255 1
Si Si13 4 0.3776 0.2839 0.8578 1
Si Si14 4 0.3875 0.2851 0.3528 1
O O15 4 0.0392 0.2918 0.1429 1
O O16 4 0.0478 0.4484 0.4069 1
O O17 4 0.0540 0.2420 0.6673 1
O O18 4 0.0625 0.0170 0.4256 1
O O19 4 0.1317 0.1607 0.2374 1
O O20 4 0.1374 0.1881 0.0420 1
O O21 4 0.1430 0.4953 0.1484 1
O O22 4 0.1480 0.1862 0.5515 1
O O23 4 0.1671 0.1978 0.7446 1
O O24 4 0.1839 0.0231 0.4006 1
O O25 4 0.1903 0.4828 0.9221 1
O O26 4 0.2479 0.0816 0.2455 1
O O27 4 0.2889 0.4926 0.1052 1
O O28 4 0.3169 0.0230 0.6015 1
O O29 4 0.3307 0.1811 0.7781 1
O O30 4 0.3547 0.1715 0.4435 1
O O31 4 0.3573 0.4948 0.3571 1
O O32 4 0.3632 0.1781 0.2501 1
O O33 4 0.3661 0.2002 0.9696 1
O O34 4 0.4382 0.0317 0.5778 1
O O35 4 0.4466 0.2493 0.8335 1
O O36 4 0.4493 0.4033 0.5961 1
O O37 4 0.4588 0.2779 0.3536 1
] | 0.12 | 0.238 | 0.074 | 0.177 |
MP | SrIF | data_[Sr2I2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.2823]
_cell_length_b [4.2823]
_cell_length_c [9.3784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SrIF]
_chemical_formula_sum '[Sr2 I2 F2]'
_cell_volume [171.9833]
_cell_formula_units_Z [2]
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
[
Sr Sr0 2 0.0000 0.5000 0.8548 1
I I1 2 0.0000 0.5000 0.3202 1
F F2 2 0.0000 0.0000 0.0000 1
] | 4.31 | 0.0 | 0.6362 | 0.0 |
MP | Ba(SbN2)2 | data_[Ba12Sb24N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [11.5203]
_cell_length_b [11.5203]
_cell_length_c [11.5203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Ba(SbN2)2]
_chemical_formula_sum '[Ba12 Sb24 N48]'
_cell_volume [1528.9421]
_cell_formula_units_Z [12]
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
[
Ba Ba0 8 0.1235 0.6235 0.8765 1
Ba Ba1 4 0.0000 0.0000 0.0000 1
Sb Sb2 24 0.1066 0.2034 0.3441 1
N N3 24 0.0136 0.0757 0.2676 1
N N4 24 0.1277 0.1417 0.7660 1
] | 1.309 | 0.333 | 0.3661 | 0.2246 |
MP | NaBiSe2 | data_[Na3Bi3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2309]
_cell_length_b [4.2309]
_cell_length_c [21.3026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaBiSe2]
_chemical_formula_sum '[Na3 Bi3 Se6]'
_cell_volume [330.2325]
_cell_formula_units_Z [3]
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
[
Na Na0 3 -0.0000 -0.0000 0.5000 1
Bi Bi1 3 0.0000 0.0000 0.0000 1
Se Se2 6 0.0000 0.0000 0.2533 1
] | 1.092 | 0.0 | 0.3311 | 0.0 |
MP | Lu(HO)3 | data_[Lu8H24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4187]
_cell_length_b [6.0726]
_cell_length_c [14.4329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.0540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Lu(HO)3]
_chemical_formula_sum '[Lu8 H24 O24]'
_cell_volume [667.2503]
_cell_formula_units_Z [8]
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
[
Lu Lu0 4 0.1697 0.0341 0.5020 1
Lu Lu1 4 0.3361 0.5255 0.5022 1
H H2 4 0.0131 0.6540 0.6996 1
H H3 4 0.0790 0.2070 0.1133 1
H H4 4 0.2299 0.6488 0.6311 1
H H5 4 0.2980 0.1299 0.7987 1
H H6 4 0.3012 0.5723 0.8937 1
H H7 4 0.4950 0.7247 0.7921 1
O O8 4 0.0809 0.1554 0.8932 1
O O9 4 0.0904 0.1368 0.6065 1
O O10 4 0.2232 0.6511 0.8970 1
O O11 4 0.2950 0.7213 0.6141 1
O O12 4 0.3905 0.1145 0.8911 1
O O13 4 0.4046 0.2308 0.6156 1
] | 4.34 | 0.034 | 0.6379 | 0.0402 |
MP | Mg10TiSn(BO5)4 | data_[Mg20Ti2Sn2B8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1511]
_cell_length_b [9.8925]
_cell_length_c [12.8339]
_cell_angle_alpha [85.6220]
_cell_angle_beta [76.3914]
_cell_angle_gamma [71.9666]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg10TiSn(BO5)4]
_chemical_formula_sum '[Mg20 Ti2 Sn2 B8 O40]'
_cell_volume [721.7251]
_cell_formula_units_Z [2]
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
[
Mg Mg0 2 0.0610 0.2614 0.6182 1
Mg Mg1 2 0.1025 0.0000 0.2827 1
Mg Mg2 2 0.1084 0.4952 0.7806 1
Mg Mg3 2 0.1724 0.7639 0.8801 1
Mg Mg4 2 0.2399 0.9988 0.0009 1
Mg Mg5 2 0.2429 0.5120 0.0023 1
Mg Mg6 2 0.2461 0.0052 0.5007 1
Mg Mg7 2 0.2480 0.5002 0.5002 1
Mg Mg8 2 0.3930 0.0005 0.7178 1
Mg Mg9 2 0.4010 0.5050 0.2190 1
Ti Ti10 2 0.4361 0.7392 0.3869 1
Sn Sn11 2 0.3270 0.2399 0.1160 1
B B12 2 0.0393 0.7788 0.1417 1
B B13 2 0.1809 0.2770 0.3633 1
B B14 2 0.3140 0.7278 0.6404 1
B B15 2 0.4558 0.2306 0.8592 1
O O16 2 0.0282 0.3873 0.0784 1
O O17 2 0.0490 0.8506 0.0437 1
O O18 2 0.0502 0.1455 0.7623 1
O O19 2 0.0939 0.3533 0.4582 1
O O20 2 0.1086 0.8826 0.4234 1
O O21 2 0.1178 0.6305 0.1461 1
O O22 2 0.1359 0.1016 0.1437 1
O O23 2 0.1972 0.3557 0.2665 1
O O24 2 0.2427 0.8754 0.6424 1
O O25 2 0.2531 0.1302 0.3579 1
O O26 2 0.2534 0.3890 0.6423 1
O O27 2 0.2843 0.6104 0.3577 1
O O28 2 0.3006 0.6488 0.7341 1
O O29 2 0.3719 0.8982 0.8568 1
O O30 2 0.3753 0.3769 0.8603 1
O O31 2 0.4015 0.6541 0.5414 1
O O32 2 0.4196 0.1169 0.5764 1
O O33 2 0.4537 0.1492 0.9537 1
O O34 2 0.4551 0.8426 0.2388 1
O O35 2 0.4860 0.6121 0.9218 1
] | 3.249 | 0.0 | 0.5673 | 0.0 |
MP | AlS5N5Cl4 | data_[Al8S40N40Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9038]
_cell_length_b [14.3368]
_cell_length_c [21.4850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlS5N5Cl4]
_chemical_formula_sum '[Al8 S40 N40 Cl32]'
_cell_volume [3050.6115]
_cell_formula_units_Z [8]
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
[
Al Al0 4 0.0337 0.2500 0.8808 1
Al Al1 4 0.0555 0.7500 0.6295 1
S S2 8 0.0186 0.1016 0.6779 1
S S3 8 0.0720 0.6064 0.4534 1
S S4 8 0.0877 0.6052 0.8687 1
S S5 8 0.1992 0.5098 0.9794 1
S S6 8 0.2051 0.0307 0.2719 1
N N7 8 0.0146 0.1270 0.6063 1
N N8 8 0.0894 0.5344 0.2946 1
N N9 8 0.1058 0.5740 0.9388 1
N N10 8 0.1863 0.5328 0.4361 1
N N11 8 0.1868 0.5677 0.8183 1
Cl Cl12 8 0.0880 0.6262 0.1306 1
Cl Cl13 8 0.1735 0.6255 0.6118 1
Cl Cl14 4 0.0122 0.2500 0.2750 1
Cl Cl15 4 0.1179 0.2500 0.4318 1
Cl Cl16 4 0.1248 0.2500 0.9723 1
Cl Cl17 4 0.1940 0.2500 0.8120 1
] | 2.311 | 0.172 | 0.4876 | 0.1397 |
MP | AlH12(NF2)3 | data_[Al4H48N12F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [9.0635]
_cell_length_b [9.0620]
_cell_length_c [8.8931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [AlH12(NF2)3]
_chemical_formula_sum '[Al4 H48 N12 F24]'
_cell_volume [730.4182]
_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
[
Al Al0 4 0.0000 0.0000 0.0006 1
H H1 8 0.0635 0.4365 0.9308 1
H H2 8 0.0657 0.0658 0.5655 1
H H3 8 0.1794 0.3108 0.3174 1
H H4 8 0.1816 0.3110 0.6824 1
H H5 8 0.1884 0.1808 0.1793 1
H H6 8 0.1906 0.1804 0.8215 1
N N7 8 0.2492 0.2486 0.2503 1
N N8 4 0.0000 0.0000 0.4999 1
F F9 8 0.0626 0.3073 0.5011 1
F F10 8 0.1927 0.0627 0.0008 1
F F11 4 0.0000 0.0000 0.2061 1
F F12 4 0.0000 0.0000 0.7955 1
] | 5.861 | 0.035 | 0.7131 | 0.0411 |
MP | SeO3 | data_[Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [10.0950]
_cell_length_b [10.0950]
_cell_length_c [5.5522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [SeO3]
_chemical_formula_sum '[Se8 O24]'
_cell_volume [565.8164]
_cell_formula_units_Z [8]
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
[
Se Se0 8 0.0109 0.2212 0.9392 1
O O1 8 0.0528 0.6645 0.1046 1
O O2 8 0.0945 0.2403 0.6941 1
O O3 8 0.1014 0.1172 0.1541 1
] | 2.431 | 0.02 | 0.4991 | 0.0264 |
MP | Lu2SiO5 | data_[Lu16Si8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.2833]
_cell_length_b [6.6734]
_cell_length_c [10.2881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9899]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Lu2SiO5]
_chemical_formula_sum '[Lu16 Si8 O40]'
_cell_volume [831.7200]
_cell_formula_units_Z [8]
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
[
Lu Lu0 8 0.0383 0.2568 0.9714 1
Lu Lu1 8 0.1413 0.3816 0.3392 1
Si Si2 8 0.1825 0.0924 0.8060 1
O O3 8 0.0163 0.4048 0.3956 1
O O4 8 0.0883 0.9860 0.1340 1
O O5 8 0.1221 0.2884 0.8306 1
O O6 8 0.2009 0.3489 0.1786 1
O O7 8 0.2029 0.0768 0.4337 1
] | 4.685 | 0.0 | 0.6569 | 0.0 |
MP | LiFePO4 | data_[Li8Fe8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.0783]
_cell_length_b [16.9999]
_cell_length_c [4.8785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiFePO4]
_chemical_formula_sum '[Li8 Fe8 P8 O32]'
_cell_volume [669.9577]
_cell_formula_units_Z [8]
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 4 0.0339 0.4429 0.9419 1
Li Li1 4 0.1292 0.8653 0.4712 1
Fe Fe2 4 0.0687 0.2827 0.6008 1
Fe Fe3 4 0.1542 0.0561 0.4823 1
P P4 4 0.2464 0.1793 0.9442 1
P P5 4 0.2479 0.9389 0.9296 1
O O6 4 0.0791 0.9585 0.7859 1
O O7 4 0.0881 0.6497 0.3167 1
O O8 4 0.0929 0.1481 0.7743 1
O O9 4 0.1225 0.4891 0.2776 1
O O10 4 0.2175 0.3505 0.3761 1
O O11 4 0.2323 0.1549 0.2469 1
O O12 4 0.2439 0.2695 0.8995 1
O O13 4 0.2443 0.9552 0.2442 1
] | 3.317 | 0.084 | 0.5722 | 0.0813 |
MP | Mn2HO4 | data_[Mn16H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0654]
_cell_length_b [10.1917]
_cell_length_c [10.2125]
_cell_angle_alpha [89.9852]
_cell_angle_beta [89.9541]
_cell_angle_gamma [89.9828]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn2HO4]
_chemical_formula_sum '[Mn16 H8 O32]'
_cell_volume [631.3040]
_cell_formula_units_Z [8]
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
[
Mn Mn0 1 0.0024 0.8327 0.6481 1
Mn Mn1 1 0.0030 0.1661 0.3516 1
Mn Mn2 1 0.2452 0.6659 0.8527 1
Mn Mn3 1 0.2467 0.3344 0.1480 1
Mn Mn4 1 0.2538 0.1472 0.6592 1
Mn Mn5 1 0.2566 0.8525 0.3411 1
Mn Mn6 1 0.4939 0.8396 0.6471 1
Mn Mn7 1 0.4954 0.1591 0.3525 1
Mn Mn8 1 0.5016 0.3518 0.8343 1
Mn Mn9 1 0.5038 0.6492 0.1657 1
Mn Mn10 1 0.7461 0.1478 0.6660 1
Mn Mn11 1 0.7483 0.8515 0.3344 1
Mn Mn12 1 0.7524 0.6593 0.8533 1
Mn Mn13 1 0.7546 0.3416 0.1476 1
Mn Mn14 1 0.9936 0.3526 0.8413 1
Mn Mn15 1 0.9951 0.6476 0.1606 1
H H16 1 0.0190 0.0802 0.8667 1
H H17 1 0.0246 0.9181 0.1329 1
H H18 1 0.2277 0.4213 0.6349 1
H H19 1 0.2474 0.5771 0.3628 1
H H20 1 0.5194 0.1377 0.0768 1
H H21 1 0.5198 0.8692 0.9168 1
H H22 1 0.7285 0.3650 0.4218 1
H H23 1 0.7312 0.6343 0.5776 1
O O24 1 0.0006 0.1649 0.5440 1
O O25 1 0.0031 0.8327 0.4558 1
O O26 1 0.0108 0.1487 0.8002 1
O O27 1 0.0163 0.8504 0.2005 1
O O28 1 0.2360 0.3520 0.7009 1
O O29 1 0.2454 0.6478 0.2983 1
O O30 1 0.2472 0.3340 0.9561 1
O O31 1 0.2489 0.9573 0.6619 1
O O32 1 0.2489 0.6655 0.0446 1
O O33 1 0.2511 0.0410 0.3377 1
O O34 1 0.2541 0.7093 0.6601 1
O O35 1 0.2553 0.2896 0.3400 1
O O36 1 0.4939 0.1596 0.7895 1
O O37 1 0.4965 0.8403 0.2105 1
O O38 1 0.4981 0.8371 0.4601 1
O O39 1 0.4992 0.1619 0.5411 1
O O40 1 0.4993 0.5440 0.8370 1
O O41 1 0.5015 0.4574 0.1637 1
O O42 1 0.5109 0.8011 0.8499 1
O O43 1 0.5125 0.2012 0.1481 1
O O44 1 0.7367 0.3001 0.3517 1
O O45 1 0.7378 0.6999 0.6474 1
O O46 1 0.7478 0.6657 0.0442 1
O O47 1 0.7478 0.9553 0.6642 1
O O48 1 0.7493 0.3376 0.9590 1
O O49 1 0.7494 0.0439 0.3345 1
O O50 1 0.7541 0.6588 0.2903 1
O O51 1 0.7542 0.3405 0.7111 1
O O52 1 0.9931 0.7896 0.8399 1
O O53 1 0.9944 0.2111 0.1599 1
O O54 1 0.9970 0.5401 0.8410 1
O O55 1 0.9986 0.4598 0.1627 1
] | 0.359 | 0.043 | 0.164 | 0.0483 |
MP | La3ZrGa5O14 | data_[La3Zr1Ga5O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zr 1.3300 1.5500 0.8600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [8.3557]
_cell_length_b [8.3557]
_cell_length_c [5.2173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [La3ZrGa5O14]
_chemical_formula_sum '[La3 Zr1 Ga5 O14]'
_cell_volume [315.4606]
_cell_formula_units_Z [1]
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
[
La La0 3 0.0000 0.5735 0.0000 1
Zr Zr1 1 0.0000 0.0000 0.0000 1
Ga Ga2 3 0.0000 0.2457 0.5000 1
Ga Ga3 2 0.3333 0.6667 0.5302 1
O O4 6 0.0799 0.8503 0.2454 1
O O5 6 0.1465 0.4585 0.6992 1
O O6 2 0.3333 0.6667 0.1810 1
] | 3.685 | 0.001 | 0.5977 | 0.0024 |
MP | K3BSb4O13 | data_[K6B2Sb8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2331]
_cell_length_b [7.3455]
_cell_length_c [13.4606]
_cell_angle_alpha [82.0323]
_cell_angle_beta [80.1529]
_cell_angle_gamma [63.0518]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K3BSb4O13]
_chemical_formula_sum '[K6 B2 Sb8 O26]'
_cell_volume [626.6033]
_cell_formula_units_Z [2]
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
[
K K0 2 0.0991 0.6045 0.5584 1
K K1 2 0.2943 0.7844 0.3061 1
K K2 2 0.3092 0.7808 0.0310 1
B B3 2 0.1586 0.2688 0.0233 1
Sb Sb4 2 0.1624 0.2105 0.7907 1
Sb Sb5 2 0.1683 0.7075 0.7934 1
Sb Sb6 2 0.3174 0.3088 0.2130 1
Sb Sb7 2 0.4203 0.9342 0.6055 1
O O8 2 0.0501 0.6541 0.9360 1
O O9 2 0.0624 0.9954 0.8321 1
O O10 2 0.1021 0.2101 0.2611 1
O O11 2 0.1387 0.6041 0.1926 1
O O12 2 0.1617 0.1951 0.6389 1
O O13 2 0.2279 0.1813 0.9313 1
O O14 2 0.2591 0.7748 0.6493 1
O O15 2 0.2699 0.4195 0.7528 1
O O16 2 0.3221 0.2488 0.0722 1
O O17 2 0.3248 0.3269 0.3621 1
O O18 2 0.4071 0.9149 0.4611 1
O O19 2 0.4474 0.6165 0.8414 1
O O20 2 0.4634 0.9874 0.7490 1
] | 2.093 | 0.0 | 0.4652 | 0.0 |
MP | K2CoO2 | data_[K8Co4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6356]
_cell_length_b [9.5872]
_cell_length_c [7.0527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6476]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2CoO2]
_chemical_formula_sum '[K8 Co4 O8]'
_cell_volume [397.4411]
_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
[
K K0 4 0.2183 0.5858 0.8992 1
K K1 4 0.2461 0.2359 0.1348 1
Co Co2 4 0.3057 0.5668 0.4053 1
O O3 4 0.0479 0.6503 0.2304 1
O O4 4 0.4891 0.5175 0.6960 1
] | 0.17 | 0.0 | 0.096 | 0.0 |
MP | SiO2 | data_[Si64O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.2754]
_cell_length_b [22.0112]
_cell_length_c [17.0450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.0250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si64 O128]'
_cell_volume [3976.4547]
_cell_formula_units_Z [64]
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
[
Si Si0 4 0.0036 0.5007 0.8772 1
Si Si1 4 0.0554 0.0969 0.5205 1
Si Si2 4 0.1063 0.5849 0.5715 1
Si Si3 4 0.1591 0.0391 0.0036 1
Si Si4 4 0.1962 0.6668 0.0612 1
Si Si5 4 0.2078 0.5000 0.3546 1
Si Si6 4 0.2417 0.6939 0.5536 1
Si Si7 4 0.2617 0.5711 0.9605 1
Si Si8 4 0.3073 0.5940 0.8048 1
Si Si9 4 0.3316 0.6272 0.4432 1
Si Si10 4 0.3382 0.1152 0.6623 1
Si Si11 4 0.3865 0.6656 0.2956 1
Si Si12 4 0.4403 0.0607 0.8684 1
Si Si13 4 0.4412 0.0522 0.1695 1
Si Si14 4 0.4440 0.6987 0.7820 1
Si Si15 4 0.4661 0.0062 0.6316 1
O O16 4 0.0218 0.0682 0.4190 1
O O17 4 0.0426 0.0827 0.9752 1
O O18 4 0.0511 0.6457 0.0049 1
O O19 4 0.0660 0.0422 0.5894 1
O O20 4 0.0858 0.5006 0.2408 1
O O21 4 0.1354 0.6494 0.5421 1
O O22 4 0.1382 0.5300 0.5257 1
O O23 4 0.1404 0.5281 0.9192 1
O O24 4 0.1696 0.0394 0.9135 1
O O25 4 0.1900 0.7370 0.0303 1
O O26 4 0.1901 0.1317 0.5828 1
O O27 4 0.1928 0.5779 0.6908 1
O O28 4 0.2369 0.5696 0.3933 1
O O29 4 0.2530 0.5979 0.8679 1
O O30 4 0.2642 0.6264 0.0251 1
O O31 4 0.2710 0.6583 0.1791 1
O O32 4 0.2737 0.6747 0.4792 1
O O33 4 0.2906 0.0657 0.1003 1
O O34 4 0.3310 0.0293 0.8701 1
O O35 4 0.3351 0.6627 0.3612 1
O O36 4 0.3684 0.6601 0.8132 1
O O37 4 0.3696 0.0543 0.6266 1
O O38 4 0.3725 0.6902 0.6648 1
O O39 4 0.3742 0.1032 0.7709 1
O O40 4 0.3906 0.5312 0.0289 1
O O41 4 0.4136 0.5408 0.8501 1
O O42 4 0.4138 0.1732 0.6629 1
O O43 4 0.4547 0.7308 0.3133 1
O O44 4 0.4716 0.5082 0.6309 1
O O45 4 0.4720 0.6036 0.5347 1
O O46 4 0.4869 0.0423 0.2808 1
O O47 4 0.4875 0.6110 0.3325 1
] | 5.687 | 0.021 | 0.7055 | 0.0275 |
MP | Ho(HO)3 | data_[Ho2H6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [6.3222]
_cell_length_b [6.3222]
_cell_length_c [3.5255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ho(HO)3]
_chemical_formula_sum '[Ho2 H6 O6]'
_cell_volume [122.0379]
_cell_formula_units_Z [2]
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
[
Ho Ho0 2 0.3333 0.6667 0.2500 1
H H1 6 0.1388 0.8600 0.7500 1
O O2 6 0.0850 0.3977 0.7500 1
] | 3.666 | 0.025 | 0.5964 | 0.0315 |
MP | NaB(S2O7)2 | data_[Na4B4S16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2473]
_cell_length_b [8.7706]
_cell_length_c [13.0713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaB(S2O7)2]
_chemical_formula_sum '[Na4 B4 S16 O56]'
_cell_volume [1211.4019]
_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
[
Na Na0 4 0.2993 0.7323 0.9253 1
B B1 4 0.2392 0.2237 0.6690 1
S S2 4 0.0494 0.1228 0.7303 1
S S3 4 0.1954 0.5793 0.1483 1
S S4 4 0.3773 0.0978 0.0934 1
S S5 4 0.4155 0.1141 0.3236 1
O O6 4 0.0561 0.5255 0.1521 1
O O7 4 0.0820 0.6580 0.8043 1
O O8 4 0.1170 0.2471 0.6852 1
O O9 4 0.1188 0.0859 0.8409 1
O O10 4 0.1656 0.6772 0.0558 1
O O11 4 0.2458 0.0737 0.6201 1
O O12 4 0.2465 0.1567 0.0922 1
O O13 4 0.2717 0.6319 0.2539 1
O O14 4 0.3330 0.0169 0.3566 1
O O15 4 0.3500 0.2351 0.7733 1
O O16 4 0.3584 0.5320 0.5245 1
O O17 4 0.4348 0.0269 0.2178 1
O O18 4 0.4578 0.2200 0.0851 1
O O19 4 0.4606 0.6480 0.1033 1
] | 5.637 | 0.0 | 0.7033 | 0.0 |
MP | Zn2NiP2(H2O3)4 | data_[Zn8Ni4P8H32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6360]
_cell_length_b [18.9352]
_cell_length_c [5.0473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zn2NiP2(H2O3)4]
_chemical_formula_sum '[Zn8 Ni4 P8 H32 O48]'
_cell_volume [1016.5005]
_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
[
Zn Zn0 8 0.1423 0.5019 0.2249 1
Ni Ni1 4 0.2340 0.2500 0.5641 1
P P2 8 0.1018 0.0945 0.7307 1
H H3 8 0.0682 0.7094 0.3640 1
H H4 8 0.1041 0.2099 0.1355 1
H H5 8 0.1163 0.6362 0.9390 1
H H6 8 0.2131 0.6530 0.7030 1
O O7 8 0.0314 0.5804 0.1485 1
O O8 8 0.1011 0.0801 0.4310 1
O O9 8 0.1393 0.1709 0.7930 1
O O10 8 0.1658 0.6736 0.8483 1
O O11 8 0.1947 0.0399 0.8704 1
O O12 4 0.1023 0.2500 0.2606 1
O O13 4 0.1234 0.7500 0.3395 1
] | 3.777 | 0.025 | 0.6037 | 0.0315 |
MP | CsSb4F13 | data_[Cs2Sb8F26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [10.0617]
_cell_length_b [10.0617]
_cell_length_c [7.0066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [CsSb4F13]
_chemical_formula_sum '[Cs2 Sb8 F26]'
_cell_volume [709.3332]
_cell_formula_units_Z [2]
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 Cs0 2 0.0000 0.0000 0.5000 1
Sb Sb1 8 0.0029 0.7272 0.0000 1
F F2 16 0.1097 0.2076 0.2086 1
F F3 8 0.0692 0.6153 0.5000 1
F F4 2 0.0000 0.0000 0.0000 1
] | 4.549 | 0.071 | 0.6495 | 0.0714 |
MP | Sr3Sc(BO3)3 | data_[Sr18Sc6B18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.2810]
_cell_length_b [12.2810]
_cell_length_c [9.2883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sr3Sc(BO3)3]
_chemical_formula_sum '[Sr18 Sc6 B18 O54]'
_cell_volume [1213.2061]
_cell_formula_units_Z [6]
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
[
Sr Sr0 18 0.0404 0.5716 0.3090 1
Sc Sc1 3 0.0000 0.0000 0.0000 1
Sc Sc2 3 0.0000 0.0000 0.5000 1
B B3 18 0.0542 0.8614 0.2340 1
O O4 18 0.0012 0.7386 0.1894 1
O O5 18 0.0385 0.1565 0.1383 1
O O6 18 0.0517 0.8881 0.3799 1
] | 4.626 | 0.0 | 0.6537 | 0.0 |
MP | Li5CuSO2 | data_[Li5Cu1S1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8633]
_cell_length_b [3.8633]
_cell_length_c [7.7503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Li5CuSO2]
_chemical_formula_sum '[Li5 Cu1 S1 O2]'
_cell_volume [115.6761]
_cell_formula_units_Z [1]
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 4 0.0000 0.5000 0.2776 1
Li Li1 1 0.0000 0.0000 0.5000 1
Cu Cu2 1 0.0000 0.0000 0.0000 1
S S3 1 0.5000 0.5000 0.5000 1
O O4 2 0.0000 0.0000 0.2351 1
] | 2.543 | 0.045 | 0.5095 | 0.0501 |
MP | H16PtC4(NCl3)2 | data_[H32Pt2C8N4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7948]
_cell_length_b [9.8219]
_cell_length_c [7.3788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3914]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [H16PtC4(NCl3)2]
_chemical_formula_sum '[H32 Pt2 C8 N4 Cl12]'
_cell_volume [774.2186]
_cell_formula_units_Z [2]
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
[
H H0 8 0.1566 0.1295 0.2817 1
H H1 8 0.1608 0.1291 0.0421 1
H H2 8 0.2198 0.2842 0.7187 1
H H3 4 0.1460 0.5000 0.7572 1
H H4 4 0.1497 0.5000 0.5372 1
Pt Pt5 2 0.0000 0.5000 0.0000 1
C C6 8 0.2174 0.1269 0.2196 1
N N7 4 0.2072 0.5000 0.7053 1
Cl Cl8 8 0.0009 0.3350 0.7692 1
Cl Cl9 4 0.2217 0.5000 0.2133 1
] | 2.067 | 0.064 | 0.4625 | 0.0659 |
MP | MgSe | data_[Mg4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.5109]
_cell_length_b [5.5109]
_cell_length_c [5.5109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [MgSe]
_chemical_formula_sum '[Mg4 Se4]'
_cell_volume [167.3691]
_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
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.0000 0.0000 0.5000 1
] | 1.761 | 0.01 | 0.4274 | 0.0152 |
MP | TbCuSe2 | data_[Tb4Cu4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6189]
_cell_length_b [7.3417]
_cell_length_c [7.1012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TbCuSe2]
_chemical_formula_sum '[Tb4 Cu4 Se8]'
_cell_volume [343.1419]
_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
[
Tb Tb0 4 0.1960 0.0419 0.7989 1
Cu Cu1 4 0.4257 0.6588 0.9550 1
Se Se2 4 0.0714 0.7243 0.9973 1
Se Se3 4 0.4001 0.1120 0.2177 1
] | 0.824 | 0.0 | 0.2809 | 0.0 |
MP | CeSe2 | data_[Ce4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [6.8520]
_cell_length_b [7.8395]
_cell_length_c [7.2411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce4 Se8]'
_cell_volume [388.9646]
_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
[
Ce Ce0 4 0.0000 0.1562 0.2500 1
Se Se1 8 0.2163 0.1170 0.9161 1
] | 0.542 | 0.152 | 0.2161 | 0.1274 |
MP | V2O5 | data_[V12O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.6377]
_cell_length_b [3.6407]
_cell_length_c [10.3294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7725]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [V2O5]
_chemical_formula_sum '[V12 O30]'
_cell_volume [556.7988]
_cell_formula_units_Z [6]
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
[
V V0 4 0.1154 0.0000 0.6134 1
V V1 4 0.1628 0.5000 0.3924 1
V V2 4 0.2116 0.5000 0.0890 1
O O3 4 0.0633 0.5000 0.2827 1
O O4 4 0.1038 0.5000 0.0314 1
O O5 4 0.1067 0.0000 0.7654 1
O O6 4 0.1349 0.5000 0.5734 1
O O7 4 0.1840 0.0000 0.4453 1
O O8 4 0.2369 0.5000 0.2787 1
O O9 4 0.2452 0.0000 0.0753 1
O O10 2 0.0000 0.0000 0.5000 1
] | 1.673 | 0.025 | 0.4165 | 0.0315 |
MP | Sm2Zr8O19 | data_[Sm2Zr8O19]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.6633]
_cell_length_b [3.6633]
_cell_length_c [25.9407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Sm2Zr8O19]
_chemical_formula_sum '[Sm2 Zr8 O19]'
_cell_volume [348.1209]
_cell_formula_units_Z [1]
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
[
Sm Sm0 2 0.0000 0.5000 0.9425 1
Zr Zr1 2 0.0000 0.5000 0.1554 1
Zr Zr2 2 0.0000 0.5000 0.3524 1
Zr Zr3 2 0.0000 0.5000 0.5491 1
Zr Zr4 2 0.0000 0.5000 0.7463 1
O O5 2 0.0000 0.0000 0.1007 1
O O6 2 0.0000 0.0000 0.1991 1
O O7 2 0.0000 0.0000 0.2987 1
O O8 2 0.0000 0.0000 0.3990 1
O O9 2 0.5000 0.5000 0.1120 1
O O10 2 0.5000 0.5000 0.2096 1
O O11 2 0.5000 0.5000 0.3070 1
O O12 2 0.5000 0.5000 0.4038 1
O O13 1 0.0000 0.0000 0.5000 1
O O14 1 0.5000 0.5000 0.0000 1
O O15 1 0.5000 0.5000 0.5000 1
] | 2.424 | 0.113 | 0.4985 | 0.1019 |
MP | La3ScBeS7 | data_[La6Sc2Be2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sc 1.3600 1.6000 0.8850
Be 1.5700 1.0500 0.5900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.2400]
_cell_length_b [10.2400]
_cell_length_c [6.0584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [La3ScBeS7]
_chemical_formula_sum '[La6 Sc2 Be2 S14]'
_cell_volume [550.1660]
_cell_formula_units_Z [2]
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
[
La La0 6 0.1395 0.3936 0.2473 1
Sc Sc1 2 0.0000 0.0000 0.0185 1
Be Be2 2 0.3333 0.6667 0.6585 1
S S3 6 0.0808 0.2312 0.7715 1
S S4 6 0.1137 0.5936 0.5297 1
S S5 2 0.3333 0.6667 0.0094 1
] | 0.934 | 0.053 | 0.3026 | 0.0569 |
MP | Re2C3(ClO2)3 | data_[Re8C12Cl12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.2840]
_cell_length_b [11.2320]
_cell_length_c [7.5166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Re2C3(ClO2)3]
_chemical_formula_sum '[Re8 C12 Cl12 O24]'
_cell_volume [1121.5222]
_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
[
Re Re0 4 0.1868 0.2104 0.0014 1
Re Re1 4 0.2460 0.8571 0.6708 1
C C2 4 0.1173 0.2095 0.3636 1
C C3 4 0.1321 0.6374 0.6867 1
C C4 4 0.1702 0.8526 0.3128 1
Cl Cl5 4 0.0506 0.2997 0.8784 1
Cl Cl6 4 0.1270 0.0040 0.8532 1
Cl Cl7 4 0.1429 0.5068 0.1279 1
O O8 4 0.1065 0.1503 0.2245 1
O O9 4 0.1283 0.7402 0.7517 1
O O10 4 0.1565 0.9096 0.4532 1
O O11 4 0.1755 0.2954 0.3923 1
O O12 4 0.1958 0.5940 0.5815 1
O O13 4 0.2233 0.7624 0.2865 1
] | 0.85 | 0.551 | 0.2862 | 0.3151 |
MP | GdTaO4 | data_[Gd4Ta4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.1063]
_cell_length_b [11.2087]
_cell_length_c [5.1291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.3497]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [GdTaO4]
_chemical_formula_sum '[Gd4 Ta4 O16]'
_cell_volume [311.3542]
_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
[
Gd Gd0 4 0.0000 0.3682 0.2500 1
Ta Ta1 4 0.0000 0.1003 0.7500 1
O O2 8 0.1545 0.7922 0.1596 1
O O3 8 0.2407 0.0317 0.2081 1
] | 0.263 | 0.006 | 0.1319 | 0.0101 |
MP | Ba3Cd(SiO4)2 | data_[Ba3Cd1Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8130]
_cell_length_b [5.8130]
_cell_length_c [7.4656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3Cd(SiO4)2]
_chemical_formula_sum '[Ba3 Cd1 Si2 O8]'
_cell_volume [218.4681]
_cell_formula_units_Z [1]
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
[
Ba Ba0 2 0.3333 0.6667 0.6729 1
Ba Ba1 1 0.0000 0.0000 0.0000 1
Cd Cd2 1 0.0000 0.0000 0.5000 1
Si Si3 2 0.3333 0.6667 0.2235 1
O O4 6 0.1796 0.3592 0.3057 1
O O5 2 0.3333 0.6667 0.0071 1
] | 3.566 | 0.02 | 0.5897 | 0.0264 |
MP | B11H2CCl11 | data_[B44H8C4Cl44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3789]
_cell_length_b [14.8492]
_cell_length_c [15.8372]
_cell_angle_alpha [73.2318]
_cell_angle_beta [75.2165]
_cell_angle_gamma [82.3888]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [B11H2CCl11]
_chemical_formula_sum '[B44 H8 C4 Cl44]'
_cell_volume [2037.8151]
_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
[
B B0 2 0.0369 0.8097 0.1871 1
B B1 2 0.0392 0.0068 0.1828 1
B B2 2 0.0427 0.8610 0.3509 1
B B3 2 0.0710 0.0522 0.7115 1
B B4 2 0.0761 0.1743 0.7070 1
B B5 2 0.0775 0.0839 0.8108 1
B B6 2 0.1119 0.7783 0.2851 1
B B7 2 0.1127 0.9731 0.2831 1
B B8 2 0.2247 0.8350 0.1793 1
B B9 2 0.2248 0.9564 0.1777 1
B B10 2 0.2285 0.8660 0.2807 1
B B11 2 0.2792 0.6251 0.8403 1
B B12 2 0.2922 0.5685 0.7519 1
B B13 2 0.3141 0.6933 0.7250 1
B B14 2 0.3816 0.5137 0.8439 1
B B15 2 0.3921 0.3964 0.3121 1
B B16 2 0.4063 0.3397 0.2242 1
B B17 2 0.4112 0.7158 0.7986 1
B B18 2 0.4245 0.4642 0.1953 1
B B19 2 0.4327 0.6246 0.6553 1
B B20 2 0.4774 0.5147 0.7307 1
B B21 2 0.4948 0.2840 0.3159 1
H H22 2 0.1255 0.9380 0.0567 1
H H23 2 0.2034 0.8836 0.6760 1
H H24 2 0.3092 0.6265 0.3178 1
H H25 2 0.4597 0.5997 0.9314 1
C C26 2 0.1040 0.9184 0.1304 1
C C27 2 0.4526 0.6056 0.8624 1
Cl Cl28 2 0.0009 0.7315 0.1311 1
Cl Cl29 2 0.0075 0.8278 0.4708 1
Cl Cl30 2 0.0083 0.1234 0.1194 1
Cl Cl31 2 0.1177 0.6332 0.9246 1
Cl Cl32 2 0.1365 0.5216 0.7399 1
Cl Cl33 2 0.1429 0.6526 0.3429 1
Cl Cl34 2 0.1497 0.0570 0.3333 1
Cl Cl35 2 0.1700 0.7783 0.6825 1
Cl Cl36 2 0.2222 0.4090 0.3903 1
Cl Cl37 2 0.2259 0.0572 0.8656 1
Cl Cl38 2 0.2290 0.2433 0.6470 1
Cl Cl39 2 0.2341 0.9915 0.6528 1
Cl Cl40 2 0.2580 0.2967 0.2013 1
Cl Cl41 2 0.2928 0.5425 0.1445 1
Cl Cl42 2 0.3225 0.4130 0.9323 1
Cl Cl43 2 0.3736 0.0241 0.1097 1
Cl Cl44 2 0.3759 0.7839 0.1129 1
Cl Cl45 2 0.3824 0.8149 0.8423 1
Cl Cl46 2 0.3864 0.8385 0.3278 1
Cl Cl47 2 0.4190 0.6338 0.5434 1
Cl Cl48 2 0.4352 0.1782 0.3980 1
Cl Cl49 2 0.4873 0.5951 0.3047 1
] | 3.563 | 0.001 | 0.5895 | 0.0024 |
MP | RbNbWO6 | data_[Rb4Nb4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4122]
_cell_length_b [7.4805]
_cell_length_c [10.5602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [RbNbWO6]
_chemical_formula_sum '[Rb4 Nb4 W4 O24]'
_cell_volume [585.5329]
_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 Rb0 4 0.0000 0.2500 0.8739 1
Nb Nb1 4 0.0000 0.0000 0.5000 1
W W2 4 0.2500 0.2500 0.2500 1
O O3 16 0.1904 0.4325 0.3728 1
O O4 4 0.0000 0.2500 0.1910 1
O O5 4 0.0000 0.2500 0.5637 1
] | 2.93 | 0.0 | 0.5426 | 0.0 |
MP | BC2N | data_[B1C2N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [2.5686]
_cell_length_b [2.5686]
_cell_length_c [3.6756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [BC2N]
_chemical_formula_sum '[B1 C2 N1]'
_cell_volume [24.2503]
_cell_formula_units_Z [1]
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
[
B B0 1 0.5000 0.5000 0.5000 1
C C1 2 0.0000 0.5000 0.7520 1
N N2 1 0.0000 0.0000 0.0000 1
] | 1.522 | 0.997 | 0.3967 | 0.4534 |
MP | Li3VOF6 | data_[Li12V4O4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.2037]
_cell_length_b [5.2160]
_cell_length_c [16.1274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Li3VOF6]
_chemical_formula_sum '[Li12 V4 O4 F24]'
_cell_volume [437.7389]
_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 4 0.2008 0.4915 0.9996 1
Li Li1 4 0.2330 0.9914 0.8764 1
Li Li2 4 0.2351 0.4686 0.2553 1
V V3 4 0.2455 0.0042 0.6244 1
O O4 4 0.0137 0.3398 0.3909 1
F F5 4 0.0430 0.2617 0.5567 1
F F6 4 0.0808 0.2416 0.6995 1
F F7 4 0.0962 0.3314 0.8623 1
F F8 4 0.1246 0.3425 0.1233 1
F F9 4 0.1362 0.0865 0.2411 1
F F10 4 0.2133 0.8785 0.5090 1
] | 3.201 | 0.08 | 0.5637 | 0.0783 |
MP | SrSiN2 | data_[Sr4Si4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9888]
_cell_length_b [7.3781]
_cell_length_c [5.5467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6878]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrSiN2]
_chemical_formula_sum '[Sr4 Si4 N8]'
_cell_volume [226.1219]
_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
[
Sr Sr0 4 0.3370 0.0749 0.6758 1
Si Si1 4 0.1048 0.6413 0.5707 1
N N2 4 0.2095 0.7169 0.8904 1
N N3 4 0.2097 0.0866 0.0793 1
] | 2.971 | 0.0 | 0.5459 | 0.0 |
MP | Gd2(MoO4)3 | data_[Gd8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pba2]
_cell_length_a [10.6362]
_cell_length_b [10.6431]
_cell_length_c [10.8200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [32]
_chemical_formula_structural [Gd2(MoO4)3]
_chemical_formula_sum '[Gd8 Mo12 O48]'
_cell_volume [1224.8458]
_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
[
Gd Gd0 4 0.0032 0.8115 0.7616 1
Gd Gd1 4 0.1888 0.4974 0.2365 1
Mo Mo2 4 0.0024 0.2074 0.1429 1
Mo Mo3 4 0.2074 0.4937 0.8553 1
Mo Mo4 4 0.2462 0.2455 0.4990 1
O O5 4 0.0039 0.6273 0.1909 1
O O6 4 0.0107 0.8035 0.9789 1
O O7 4 0.1253 0.8760 0.2115 1
O O8 4 0.1260 0.6270 0.7955 1
O O9 4 0.1269 0.1760 0.5937 1
O O10 4 0.1272 0.0021 0.8077 1
O O11 4 0.1383 0.8163 0.5973 1
O O12 4 0.1441 0.3497 0.7985 1
O O13 4 0.1510 0.1461 0.1899 1
O O14 4 0.1770 0.3616 0.4003 1
O O15 4 0.1829 0.6269 0.4043 1
O O16 4 0.1965 0.4919 0.0197 1
] | 3.241 | 0.0 | 0.5667 | 0.0 |
MP | BaZrO3 | data_[Ba4Zr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.9966]
_cell_length_b [5.9966]
_cell_length_c [8.5376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [BaZrO3]
_chemical_formula_sum '[Ba4 Zr4 O12]'
_cell_volume [307.0008]
_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
[
Ba Ba0 4 0.0000 0.5000 0.2500 1
Zr Zr1 4 0.0000 0.0000 0.0000 1
O O2 8 0.2272 0.2728 0.0000 1
O O3 4 0.0000 0.0000 0.2500 1
] | 3.116 | 0.0 | 0.5573 | 0.0 |
MP | CaMgB2O5 | data_[Ca24Mg24B48O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.5325]
_cell_length_b [36.5348]
_cell_length_c [11.1983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CaMgB2O5]
_chemical_formula_sum '[Ca24 Mg24 B48 O120]'
_cell_volume [2263.4970]
_cell_formula_units_Z [24]
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
[
Ca Ca0 8 0.1150 0.5296 0.3730 1
Ca Ca1 8 0.1281 0.1975 0.1194 1
Ca Ca2 8 0.1853 0.6359 0.8819 1
Mg Mg3 8 0.0933 0.2456 0.8691 1
Mg Mg4 8 0.1353 0.5879 0.1282 1
Mg Mg5 8 0.1394 0.5792 0.6281 1
B B6 8 0.0941 0.2237 0.6165 1
B B7 8 0.0959 0.1634 0.3768 1
B B8 8 0.1226 0.5582 0.8757 1
B B9 8 0.1420 0.6085 0.3842 1
B B10 8 0.1429 0.6696 0.6229 1
B B11 8 0.1515 0.0038 0.6196 1
O O12 8 0.0119 0.0801 0.5499 1
O O13 8 0.0230 0.0908 0.0442 1
O O14 8 0.0578 0.1891 0.9092 1
O O15 8 0.0681 0.7420 0.9548 1
O O16 8 0.0838 0.5197 0.8725 1
O O17 8 0.0958 0.1983 0.3331 1
O O18 8 0.1102 0.6447 0.0958 1
O O19 8 0.1211 0.1852 0.6091 1
O O20 8 0.1298 0.6351 0.6692 1
O O21 8 0.1526 0.5232 0.5824 1
O O22 8 0.1688 0.5316 0.1585 1
O O23 8 0.1717 0.6468 0.3925 1
O O24 8 0.2064 0.0730 0.8018 1
O O25 8 0.2184 0.0893 0.3046 1
O O26 8 0.2379 0.2423 0.6959 1
] | 5.363 | 0.004 | 0.6907 | 0.0073 |
MP | MnP2PbO7 | data_[Mn4P8Pb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4895]
_cell_length_b [8.5851]
_cell_length_c [14.1825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5709]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnP2PbO7]
_chemical_formula_sum '[Mn4 P8 Pb4 O28]'
_cell_volume [617.1966]
_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
[
Mn Mn0 4 0.2766 0.1493 0.6030 1
P P1 4 0.3356 0.7056 0.0210 1
P P2 4 0.4232 0.5378 0.6680 1
Pb Pb3 4 0.0221 0.6777 0.2253 1
O O4 4 0.1197 0.6993 0.9128 1
O O5 4 0.2040 0.5651 0.7083 1
O O6 4 0.2613 0.6034 0.0956 1
O O7 4 0.3159 0.1168 0.7633 1
O O8 4 0.3293 0.6140 0.5553 1
O O9 4 0.3853 0.1718 0.4737 1
O O10 4 0.4729 0.1343 0.1546 1
] | 3.81 | 0.0 | 0.6058 | 0.0 |
MP | Sr2ZnWO6 | data_[Sr4Zn2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.6623]
_cell_length_b [5.6623]
_cell_length_c [8.1617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Sr2ZnWO6]
_chemical_formula_sum '[Sr4 Zn2 W2 O12]'
_cell_volume [261.6802]
_cell_formula_units_Z [2]
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
[
Sr Sr0 4 0.0000 0.5000 0.2500 1
Zn Zn1 2 0.0000 0.0000 0.5000 1
W W2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1947 0.7152 0.0000 1
O O4 4 0.0000 0.0000 0.2394 1
] | 3.532 | 0.007 | 0.5874 | 0.0115 |
MP | P2IrClF6 | data_[P16Ir8Cl8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Ir 2.2000 1.3500 0.7650
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7388]
_cell_length_b [10.4536]
_cell_length_c [15.4547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7782]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2IrClF6]
_chemical_formula_sum '[P16 Ir8 Cl8 F48]'
_cell_volume [1474.8433]
_cell_formula_units_Z [8]
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
[
P P0 4 0.2512 0.1411 0.9529 1
P P1 4 0.2519 0.6026 0.9455 1
P P2 4 0.2520 0.5985 0.7400 1
P P3 4 0.2696 0.1388 0.7563 1
Ir Ir4 4 0.1297 0.5110 0.7988 1
Ir Ir5 4 0.1347 0.2276 0.8042 1
Cl Cl6 4 0.0077 0.1287 0.3563 1
Cl Cl7 4 0.0151 0.1350 0.1555 1
F F8 4 0.1633 0.1106 0.0059 1
F F9 4 0.1688 0.6307 0.6231 1
F F10 4 0.1722 0.6282 0.0050 1
F F11 4 0.2028 0.1187 0.6389 1
F F12 4 0.3291 0.7356 0.9614 1
F F13 4 0.3371 0.0118 0.9746 1
F F14 4 0.3380 0.7270 0.7838 1
F F15 4 0.3413 0.0038 0.7960 1
F F16 4 0.3774 0.2222 0.0419 1
F F17 4 0.3793 0.5167 0.7454 1
F F18 4 0.3876 0.5272 0.0325 1
F F19 4 0.4127 0.2128 0.7806 1
] | 1.045 | 0.0 | 0.3229 | 0.0 |
MP | RePO6 | data_[Re24P24O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.6754]
_cell_length_b [8.6503]
_cell_length_c [21.1162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3514]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RePO6]
_chemical_formula_sum '[Re24 P24 O144]'
_cell_volume [2678.3824]
_cell_formula_units_Z [24]
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
[
Re Re0 8 0.0037 0.0017 0.3695 1
Re Re1 8 0.1567 0.4815 0.7794 1
Re Re2 8 0.1684 0.4964 0.5394 1
P P3 8 0.0305 0.3893 0.1486 1
P P4 8 0.1301 0.1044 0.5127 1
P P5 8 0.2105 0.1466 0.3300 1
O O6 8 0.0242 0.2382 0.1115 1
O O7 8 0.0437 0.1847 0.8662 1
O O8 8 0.0647 0.0099 0.1979 1
O O9 8 0.0683 0.4544 0.3415 1
O O10 8 0.0776 0.4879 0.6051 1
O O11 8 0.0818 0.3750 0.2126 1
O O12 8 0.0820 0.0229 0.4572 1
O O13 8 0.0958 0.3262 0.7496 1
O O14 8 0.0967 0.0383 0.5770 1
O O15 8 0.0997 0.4158 0.9826 1
O O16 8 0.1086 0.0958 0.3314 1
O O17 8 0.1164 0.2796 0.5120 1
O O18 8 0.2163 0.3037 0.2977 1
O O19 8 0.2262 0.3475 0.0713 1
O O20 8 0.2292 0.3930 0.8335 1
O O21 8 0.2342 0.0609 0.5172 1
O O22 8 0.2432 0.4799 0.7111 1
O O23 8 0.2451 0.3493 0.6036 1
] | 2.159 | 0.0 | 0.4722 | 0.0 |
MP | Rh2O3 | data_[Rh16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.2293]
_cell_length_b [5.5136]
_cell_length_c [14.9600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Rh2O3]
_chemical_formula_sum '[Rh16 O24]'
_cell_volume [431.3374]
_cell_formula_units_Z [8]
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
[
Rh Rh0 8 0.0013 0.6900 0.0749 1
Rh Rh1 8 0.0013 0.7363 0.8213 1
O O2 8 0.1421 0.6278 0.2028 1
O O3 8 0.1489 0.1511 0.5526 1
O O4 8 0.1984 0.0200 0.8764 1
] | 0.568 | 0.027 | 0.2228 | 0.0335 |
MP | LiAlS3(Cl2O3)2 | data_[Li4Al4S12Cl16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.7597]
_cell_length_b [10.2486]
_cell_length_c [13.6971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiAlS3(Cl2O3)2]
_chemical_formula_sum '[Li4 Al4 S12 Cl16 O24]'
_cell_volume [1370.0327]
_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 4 0.1246 0.2500 0.7459 1
Al Al1 4 0.2388 0.2500 0.1288 1
S S2 8 0.1275 0.5427 0.3540 1
S S3 4 0.1248 0.7500 0.0657 1
Cl Cl4 8 0.1234 0.0781 0.0905 1
Cl Cl5 4 0.0721 0.7500 0.5446 1
Cl Cl6 4 0.2190 0.7500 0.7832 1
O O7 8 0.0035 0.0916 0.6806 1
O O8 8 0.2496 0.6062 0.3167 1
O O9 4 0.0064 0.7500 0.1295 1
O O10 4 0.2412 0.2500 0.6118 1
] | 1.983 | 0.031 | 0.4533 | 0.0374 |
MP | CdHgO2 | data_[Cd2Hg2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1836]
_cell_length_b [3.5598]
_cell_length_c [6.4842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7229]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CdHgO2]
_chemical_formula_sum '[Cd2 Hg2 O4]'
_cell_volume [138.6581]
_cell_formula_units_Z [2]
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
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
Hg Hg1 2 0.0000 0.5000 0.5000 1
O O2 4 0.1213 0.5000 0.8176 1
] | 0.359 | 0.003 | 0.164 | 0.0058 |
MP | Mn3(P2O7)2 | data_[Mn12P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9140]
_cell_length_b [12.4658]
_cell_length_c [10.5968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mn3(P2O7)2]
_chemical_formula_sum '[Mn12 P16 O56]'
_cell_volume [1177.5096]
_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
[
Mn Mn0 8 0.2469 0.5109 0.1222 1
Mn Mn1 4 0.2318 0.2500 0.6186 1
P P2 8 0.0661 0.1276 0.3654 1
P P3 8 0.0821 0.1310 0.8793 1
O O4 8 0.0891 0.5821 0.6018 1
O O5 8 0.0926 0.6268 0.1279 1
O O6 8 0.1450 0.0730 0.2579 1
O O7 8 0.1467 0.0510 0.9682 1
O O8 8 0.1482 0.1275 0.7458 1
O O9 8 0.1573 0.1324 0.4884 1
O O10 4 0.0369 0.2500 0.3211 1
O O11 4 0.1163 0.2500 0.9332 1
] | 0.649 | 0.017 | 0.2425 | 0.0232 |
MP | BaLa4TiCr4O15 | data_[Ba2La8Ti2Cr8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5808]
_cell_length_b [7.9190]
_cell_length_c [14.8062]
_cell_angle_alpha [105.3194]
_cell_angle_beta [100.5977]
_cell_angle_gamma [90.8597]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaLa4TiCr4O15]
_chemical_formula_sum '[Ba2 La8 Ti2 Cr8 O30]'
_cell_volume [618.9318]
_cell_formula_units_Z [2]
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
[
Ba Ba0 2 0.4988 0.7487 0.9973 1
La La1 2 0.0989 0.3510 0.2018 1
La La2 2 0.1008 0.8511 0.2020 1
La La3 2 0.2994 0.0502 0.6002 1
La La4 2 0.3000 0.5522 0.6029 1
Ti Ti5 2 0.0000 0.0000 0.0000 1
Cr Cr6 4 0.2002 0.1998 0.4016 1
Cr Cr7 4 0.3952 0.3994 0.7973 1
O O8 4 0.0457 0.2194 0.5153 1
O O9 4 0.0671 0.3880 0.7118 1
O O10 4 0.1302 0.8146 0.6832 1
O O11 4 0.1648 0.9644 0.8879 1
O O12 4 0.2045 0.4310 0.9046 1
O O13 2 0.0080 0.2595 0.0183 1
O O14 2 0.1860 0.9357 0.3714 1
O O15 2 0.2147 0.4644 0.4291 1
O O16 2 0.3872 0.1373 0.7740 1
O O17 2 0.4026 0.6546 0.8083 1
] | 1.967 | 0.028 | 0.4515 | 0.0345 |
MP | Pr3TiCl5O4 | data_[Pr12Ti4Cl20O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ti 1.5400 1.4000 0.8517
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.8198]
_cell_length_b [4.0739]
_cell_length_c [14.6921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Pr3TiCl5O4]
_chemical_formula_sum '[Pr12 Ti4 Cl20 O16]'
_cell_volume [1006.7437]
_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
[
Pr Pr0 4 0.1205 0.2500 0.9192 1
Pr Pr1 4 0.1208 0.7500 0.5843 1
Pr Pr2 4 0.1298 0.2500 0.2611 1
Ti Ti3 4 0.2086 0.7500 0.0895 1
Cl Cl4 4 0.0163 0.2500 0.0966 1
Cl Cl5 4 0.0213 0.2500 0.7158 1
Cl Cl6 4 0.0542 0.2500 0.4429 1
Cl Cl7 4 0.1795 0.7500 0.7747 1
Cl Cl8 4 0.2021 0.7500 0.3994 1
O O9 4 0.1517 0.7500 0.9816 1
O O10 4 0.1543 0.7500 0.1990 1
O O11 4 0.1816 0.2500 0.5900 1
O O12 4 0.2084 0.2500 0.0914 1
] | 3.566 | 0.027 | 0.5897 | 0.0335 |
MP | ZrMnO3 | data_[Zr6Mn6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.4961]
_cell_length_b [5.4961]
_cell_length_c [14.6502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ZrMnO3]
_chemical_formula_sum '[Zr6 Mn6 O18]'
_cell_volume [383.2486]
_cell_formula_units_Z [6]
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
[
Zr Zr0 6 0.0000 0.0000 0.1449 1
Mn Mn1 6 0.0000 0.0000 0.3592 1
O O2 18 0.0143 0.7079 0.7533 1
] | 2.871 | 0.047 | 0.5378 | 0.0518 |
MP | KLiMoO4 | data_[K24Li24Mo24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [19.3283]
_cell_length_b [19.3283]
_cell_length_c [9.1147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [KLiMoO4]
_chemical_formula_sum '[K24 Li24 Mo24 O96]'
_cell_volume [2948.8917]
_cell_formula_units_Z [24]
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
[
K K0 6 0.0008 0.4969 0.1994 1
K K1 6 0.1544 0.3254 0.1754 1
K K2 6 0.1621 0.8236 0.7428 1
K K3 2 0.0000 0.0000 0.2307 1
K K4 2 0.3333 0.6667 0.2398 1
K K5 2 0.3333 0.6667 0.6681 1
Li Li6 6 0.0106 0.1717 0.8784 1
Li Li7 6 0.0107 0.6724 0.0408 1
Li Li8 6 0.1617 0.4910 0.0388 1
Li Li9 6 0.1715 0.6617 0.5435 1
Mo Mo10 6 0.0118 0.6666 0.4258 1
Mo Mo11 6 0.0132 0.1670 0.4954 1
Mo Mo12 6 0.1551 0.4867 0.4321 1
Mo Mo13 6 0.1675 0.6565 0.9358 1
O O14 6 0.0404 0.2789 0.9566 1
O O15 6 0.0413 0.7808 0.9659 1
O O16 6 0.0532 0.1864 0.6784 1
O O17 6 0.0534 0.6884 0.2448 1
O O18 6 0.0547 0.9383 0.9768 1
O O19 6 0.0571 0.4392 0.9419 1
O O20 6 0.0616 0.6170 0.9500 1
O O21 6 0.0917 0.6965 0.5566 1
O O22 6 0.0946 0.2000 0.3670 1
O O23 6 0.1059 0.4021 0.5533 1
O O24 6 0.1160 0.5526 0.4593 1
O O25 6 0.1342 0.4516 0.2461 1
O O26 6 0.1891 0.6408 0.7513 1
O O27 6 0.1997 0.6054 0.0597 1
O O28 6 0.2193 0.7625 0.9729 1
O O29 6 0.2617 0.5400 0.4639 1
] | 4.489 | 0.0 | 0.6462 | 0.0 |
MP | HfCrAgS4 | data_[Hf2Cr2Ag2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Cr 1.6600 1.4000 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.1004]
_cell_length_b [3.6106]
_cell_length_c [12.9314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1866]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [HfCrAgS4]
_chemical_formula_sum '[Hf2 Cr2 Ag2 S8]'
_cell_volume [284.7694]
_cell_formula_units_Z [2]
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
[
Hf Hf0 2 0.4874 0.5000 0.2532 1
Cr Cr1 2 0.0142 0.0000 0.2452 1
Ag Ag2 1 0.0000 0.0000 0.5000 1
Ag Ag3 1 0.5000 0.5000 0.0000 1
S S4 2 0.1409 0.5000 0.6500 1
S S5 2 0.1530 0.5000 0.1382 1
S S6 2 0.3250 0.0000 0.8575 1
S S7 2 0.3341 0.0000 0.3667 1
] | 0.853 | 0.025 | 0.2868 | 0.0315 |
MP | SrH8(ClO6)2 | data_[Sr2H16Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3060]
_cell_length_b [7.5108]
_cell_length_c [10.3468]
_cell_angle_alpha [86.7109]
_cell_angle_beta [86.1003]
_cell_angle_gamma [71.9865]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrH8(ClO6)2]
_chemical_formula_sum '[Sr2 H16 Cl4 O24]'
_cell_volume [538.3000]
_cell_formula_units_Z [2]
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
[
Sr Sr0 2 0.4624 0.0715 0.2778 1
H H1 2 0.0703 0.3001 0.4338 1
H H2 2 0.0869 0.2922 0.1185 1
H H3 2 0.1615 0.4534 0.3768 1
H H4 2 0.2505 0.3406 0.0340 1
H H5 2 0.2719 0.0379 0.9836 1
H H6 2 0.2854 0.8268 0.9615 1
H H7 2 0.3484 0.7822 0.4755 1
H H8 2 0.4250 0.2764 0.5320 1
Cl Cl9 2 0.0292 0.8457 0.2973 1
Cl Cl10 2 0.3577 0.4851 0.7798 1
O O11 2 0.0391 0.7411 0.1835 1
O O12 2 0.1246 0.7178 0.4048 1
O O13 2 0.1261 0.9887 0.2719 1
O O14 2 0.1705 0.0627 0.6580 1
O O15 2 0.1880 0.3180 0.3927 1
O O16 2 0.2154 0.5626 0.8854 1
O O17 2 0.2229 0.2410 0.0898 1
O O18 2 0.2642 0.5060 0.6574 1
O O19 2 0.3341 0.9289 0.9297 1
O O20 2 0.4532 0.2870 0.8110 1
O O21 2 0.4581 0.8303 0.4811 1
O O22 2 0.4976 0.4160 0.2305 1
] | 5.338 | 0.0 | 0.6896 | 0.0 |
MP | SrLaVFeO6 | data_[Sr4La4V4Fe4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.6526]
_cell_length_b [5.5364]
_cell_length_c [9.6687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SrLaVFeO6]
_chemical_formula_sum '[Sr4 La4 V4 Fe4 O24]'
_cell_volume [486.6853]
_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
[
Sr Sr0 2 0.1243 0.5000 0.8733 1
Sr Sr1 2 0.1262 0.0000 0.3756 1
La La2 2 0.3725 0.0000 0.1213 1
La La3 2 0.3819 0.5000 0.6279 1
V V4 2 0.2501 0.5000 0.2503 1
V V5 2 0.2505 0.0000 0.7493 1
Fe Fe6 2 0.0002 0.5000 0.4974 1
Fe Fe7 2 0.0003 0.0000 0.0022 1
O O8 4 0.1251 0.2435 0.6263 1
O O9 4 0.1271 0.2538 0.1278 1
O O10 4 0.3726 0.2440 0.8753 1
O O11 4 0.3736 0.2543 0.3720 1
O O12 2 0.1230 0.0000 0.8723 1
O O13 2 0.1293 0.5000 0.3742 1
O O14 2 0.3718 0.5000 0.1264 1
O O15 2 0.3755 0.0000 0.6267 1
] | 0.882 | 0.059 | 0.2926 | 0.0618 |
MP | LiCr2P5O16 | data_[Li2Cr4P10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.0045]
_cell_length_b [6.7167]
_cell_length_c [18.7041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3679]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiCr2P5O16]
_chemical_formula_sum '[Li2 Cr4 P10 O32]'
_cell_volume [628.6941]
_cell_formula_units_Z [2]
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 2 0.7276 0.3672 0.5258 1
Cr Cr1 2 0.2533 0.1802 0.4074 1
Cr Cr2 2 0.7449 0.1818 0.0922 1
P P3 2 0.0062 0.2531 0.2502 1
P P4 2 0.2340 0.1243 0.5787 1
P P5 2 0.2593 0.4674 0.1310 1
P P6 2 0.7402 0.4653 0.3691 1
P P7 2 0.7667 0.1263 0.9238 1
O O8 2 0.0483 0.3806 0.0818 1
O O9 2 0.0537 0.0551 0.9322 1
O O10 2 0.1532 0.1341 0.3055 1
O O11 2 0.2207 0.3977 0.2119 1
O O12 2 0.2239 0.2992 0.6399 1
O O13 2 0.3554 0.2254 0.5121 1
O O14 2 0.4074 0.0377 0.1109 1
O O15 2 0.4476 0.4287 0.3825 1
O O16 2 0.5495 0.4379 0.1100 1
O O17 2 0.5789 0.0260 0.3906 1
O O18 2 0.6620 0.2292 0.9913 1
O O19 2 0.7881 0.3032 0.8640 1
O O20 2 0.8115 0.4099 0.2881 1
O O21 2 0.8476 0.1428 0.1947 1
O O22 2 0.9272 0.3637 0.4226 1
O O23 2 0.9369 0.0728 0.5696 1
] | 3.018 | 0.014 | 0.5496 | 0.0199 |
MP | KNdTiO4 | data_[K4Nd4Ti4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [13.4118]
_cell_length_b [5.4799]
_cell_length_c [5.4420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [KNdTiO4]
_chemical_formula_sum '[K4 Nd4 Ti4 O16]'
_cell_volume [399.9628]
_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
[
K K0 4 0.4072 0.0084 0.7500 1
Nd Nd1 4 0.1044 0.0146 0.7500 1
Ti Ti2 4 0.2541 0.5028 0.7500 1
O O3 4 0.0668 0.0415 0.2500 1
O O4 4 0.2169 0.7500 0.0000 1
O O5 4 0.2295 0.2500 0.0000 1
O O6 4 0.3855 0.5132 0.7500 1
] | 2.361 | 0.0 | 0.4924 | 0.0 |
MP | RbCuC2 | data_[Rb1Cu1C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5413]
_cell_length_b [4.5413]
_cell_length_c [4.9449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [RbCuC2]
_chemical_formula_sum '[Rb1 Cu1 C2]'
_cell_volume [101.9826]
_cell_formula_units_Z [1]
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 Rb0 1 0.5000 0.5000 0.5000 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
C C2 2 0.0000 0.0000 0.3731 1
] | 1.886 | 0.302 | 0.4423 | 0.2098 |
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