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 | PBr3O | data_[P4Br12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.2519]
_cell_length_b [6.5642]
_cell_length_c [10.6004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [PBr3O]
_chemical_formula_sum '[P4 Br12 O4]'
_cell_volume [713.3661]
_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
[
P P0 4 0.1883 0.8847 0.7451 1
Br Br1 4 0.0247 0.1016 0.7499 1
Br Br2 4 0.1513 0.6900 0.5795 1
Br Br3 4 0.1591 0.6818 0.9085 1
O O4 4 0.1831 0.4857 0.2435 1
] | 3.089 | 0.0 | 0.5552 | 0.0 |
MP | Sr2NCl | data_[Sr6N3Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9145]
_cell_length_b [3.9145]
_cell_length_c [21.3220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sr2NCl]
_chemical_formula_sum '[Sr6 N3 Cl3]'
_cell_volume [282.9560]
_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
[
Sr Sr0 6 0.0000 0.0000 0.2299 1
N N1 3 -0.0000 -0.0000 0.5000 1
Cl Cl2 3 0.0000 0.0000 0.0000 1
] | 1.94 | 0.0 | 0.4484 | 0.0 |
MP | Tb4BClO7 | data_[Tb16B4Cl4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7084]
_cell_length_b [8.1328]
_cell_length_c [12.4289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9592]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tb4BClO7]
_chemical_formula_sum '[Tb16 B4 Cl4 O28]'
_cell_volume [754.8543]
_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 0.1846 0.1157 0.2215 1
Tb Tb1 4 0.2005 0.6286 0.2194 1
Tb Tb2 4 0.4180 0.1169 0.5864 1
Tb Tb3 4 0.4268 0.6358 0.5803 1
B B4 4 0.1313 0.6278 0.9129 1
Cl Cl5 4 0.1181 0.1367 0.9632 1
O O6 4 0.0764 0.0139 0.3431 1
O O7 4 0.1089 0.7197 0.3583 1
O O8 4 0.2220 0.6188 0.0429 1
O O9 4 0.3061 0.1357 0.7228 1
O O10 4 0.3253 0.6155 0.7210 1
O O11 4 0.4347 0.1239 0.4084 1
O O12 4 0.4587 0.6229 0.4033 1
] | 4.732 | 0.0 | 0.6594 | 0.0 |
MP | Cs2BeCl4 | data_[Cs8Be4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Be 1.5700 1.0500 0.5900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8559]
_cell_length_b [7.3266]
_cell_length_c [12.8255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2BeCl4]
_chemical_formula_sum '[Cs8 Be4 Cl16]'
_cell_volume [926.1421]
_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 4 0.0219 0.7500 0.1758 1
Cs Cs1 4 0.1490 0.2500 0.3986 1
Be Be2 4 0.2428 0.2500 0.0808 1
Cl Cl3 8 0.1786 0.5224 0.6502 1
Cl Cl4 4 0.0376 0.2500 0.0963 1
Cl Cl5 4 0.1996 0.7500 0.4267 1
] | 5.352 | 0.0 | 0.6902 | 0.0 |
MP | Na3NdTi2Nb2O12 | data_[Na3Nd1Ti2Nb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5128]
_cell_length_b [5.6018]
_cell_length_c [7.8460]
_cell_angle_alpha [89.8969]
_cell_angle_beta [89.9529]
_cell_angle_gamma [89.8339]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3NdTi2Nb2O12]
_chemical_formula_sum '[Na3 Nd1 Ti2 Nb2 O12]'
_cell_volume [242.2973]
_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 0.0034 0.0124 0.7498 1
Na Na1 1 0.4950 0.5153 0.7488 1
Na Na2 1 0.5061 0.4726 0.2504 1
Nd Nd3 1 0.9947 0.9524 0.2501 1
Ti Ti4 1 0.0069 0.4789 0.4935 1
Ti Ti5 1 0.4956 0.9822 0.0077 1
Nb Nb6 1 0.0044 0.4811 0.9853 1
Nb Nb7 1 0.4985 0.9903 0.5140 1
O O8 1 0.0690 0.5199 0.2536 1
O O9 1 0.2080 0.7965 0.5243 1
O O10 1 0.2102 0.7994 0.9773 1
O O11 1 0.2819 0.2936 0.5333 1
O O12 1 0.2868 0.2907 0.9642 1
O O13 1 0.4232 0.0223 0.2463 1
O O14 1 0.5655 0.9864 0.7535 1
O O15 1 0.7219 0.7362 0.0474 1
O O16 1 0.7249 0.7347 0.4533 1
O O17 1 0.7881 0.2184 0.0440 1
O O18 1 0.7913 0.2210 0.4564 1
O O19 1 0.9246 0.4957 0.7467 1
] | 2.474 | 0.011 | 0.5032 | 0.0164 |
MP | KAu(Br2O)2 | data_[K2Au2Br8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.3950]
_cell_length_b [13.0969]
_cell_length_c [8.8795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4208]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KAu(Br2O)2]
_chemical_formula_sum '[K2 Au2 Br8 O4]'
_cell_volume [511.0942]
_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 0.5000 0.0000 0.5000 1
Au Au1 2 0.0000 0.0000 0.0000 1
Br Br2 4 0.0278 0.1476 0.8058 1
Br Br3 4 0.3135 0.1138 0.1580 1
O O4 4 0.0216 0.6024 0.8773 1
] | 0.423 | 0.37 | 0.1834 | 0.2415 |
MP | Ca(BH4)2 | data_[Ca8B16H64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [7.5024]
_cell_length_b [8.7897]
_cell_length_c [13.1781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Ca(BH4)2]
_chemical_formula_sum '[Ca8 B16 H64]'
_cell_volume [869.0231]
_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
[
Ca Ca0 8 0.0000 0.0000 0.5000 1
B B1 16 0.0000 0.0000 0.2793 1
H H2 32 0.0100 0.1124 0.2251 1
H H3 32 0.1146 0.2499 0.9178 1
] | 4.974 | 0.0 | 0.6718 | 0.0 |
MP | Na6Co2C4SO16 | data_[Na48Co16C32S8O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3]
_cell_length_a [13.9819]
_cell_length_b [13.9819]
_cell_length_c [13.9819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [203]
_chemical_formula_structural [Na6Co2C4SO16]
_chemical_formula_sum '[Na48 Co16 C32 S8 O128]'
_cell_volume [2733.3780]
_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
[
Na Na0 48 0.0000 0.0000 0.2156 1
Co Co1 16 0.1250 0.1250 0.6250 1
C C2 32 0.0942 0.0942 0.4058 1
S S3 8 0.0000 0.0000 0.0000 1
O O4 96 0.0243 0.1547 0.3945 1
O O5 32 0.0618 0.0618 0.0618 1
] | 2.731 | 0.0 | 0.5261 | 0.0 |
MP | CdGaH14O7F5 | data_[Cd2Ga2H28O14F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9973]
_cell_length_b [9.4761]
_cell_length_c [10.1305]
_cell_angle_alpha [107.8363]
_cell_angle_beta [102.0109]
_cell_angle_gamma [95.5622]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdGaH14O7F5]
_chemical_formula_sum '[Cd2 Ga2 H28 O14 F10]'
_cell_volume [528.0200]
_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 0.4244 0.6796 0.7508 1
Ga Ga1 2 0.0564 0.8203 0.2486 1
H H2 2 0.0291 0.2901 0.2531 1
H H3 2 0.0769 0.8763 0.7652 1
H H4 2 0.1035 0.4055 0.5881 1
H H5 2 0.1677 0.3864 0.0955 1
H H6 2 0.1970 0.5107 0.2493 1
H H7 2 0.2083 0.0870 0.5760 1
H H8 2 0.2435 0.0866 0.0047 1
H H9 2 0.2600 0.5098 0.9245 1
H H10 2 0.3250 0.3783 0.5290 1
H H11 2 0.3307 0.0085 0.1185 1
H H12 2 0.3308 0.6834 0.0239 1
H H13 2 0.3710 0.7385 0.4858 1
H H14 2 0.3826 0.1710 0.7321 1
H H15 2 0.3956 0.1462 0.4203 1
O O16 2 0.0812 0.7691 0.7146 1
O O17 2 0.2154 0.4058 0.2007 1
O O18 2 0.2258 0.1652 0.6715 1
O O19 2 0.2403 0.4581 0.5728 1
O O20 2 0.3459 0.6088 0.9349 1
O O21 2 0.3664 0.0970 0.0913 1
O O22 2 0.4829 0.2481 0.4399 1
F F23 2 0.0413 0.0482 0.8537 1
F F24 2 0.1040 0.3480 0.9155 1
F F25 2 0.1416 0.6795 0.3479 1
F F26 2 0.2230 0.9867 0.4163 1
F F27 2 0.3393 0.8191 0.1820 1
] | 4.453 | 0.0 | 0.6442 | 0.0 |
MP | NaCa3Fe4(SiO3)8 | data_[Na2Ca6Fe8Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.4563]
_cell_length_b [9.0565]
_cell_length_c [9.9851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4236]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaCa3Fe4(SiO3)8]
_chemical_formula_sum '[Na2 Ca6 Fe8 Si16 O48]'
_cell_volume [929.1619]
_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 0.0000 0.6725 0.5000 1
Ca Ca1 4 0.2470 0.5728 0.2474 1
Ca Ca2 2 0.0000 0.1728 0.0000 1
Fe Fe3 4 0.2478 0.4729 0.7456 1
Fe Fe4 2 0.0000 0.2826 0.5000 1
Fe Fe5 2 0.0000 0.7829 0.0000 1
Si Si6 4 0.0064 0.4663 0.7910 1
Si Si7 4 0.0079 0.9677 0.2966 1
Si Si8 4 0.2428 0.7850 0.9575 1
Si Si9 4 0.2432 0.2807 0.4552 1
O O10 4 0.0347 0.1240 0.6648 1
O O11 4 0.0360 0.6229 0.1764 1
O O12 4 0.0470 0.4517 0.6632 1
O O13 4 0.0473 0.9682 0.1675 1
O O14 4 0.1232 0.3930 0.9710 1
O O15 4 0.1270 0.3590 0.2772 1
O O16 4 0.1273 0.8934 0.4725 1
O O17 4 0.1290 0.8662 0.7814 1
O O18 4 0.1925 0.2811 0.5756 1
O O19 4 0.2022 0.7864 0.0862 1
O O20 4 0.2134 0.1292 0.0735 1
O O21 4 0.2170 0.6242 0.5770 1
] | 1.489 | 0.011 | 0.3921 | 0.0164 |
MP | Li2Ti7Nb6O30 | data_[Li2Ti7Nb6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [5.1934]
_cell_length_b [5.1934]
_cell_length_c [23.7502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Li2Ti7Nb6O30]
_chemical_formula_sum '[Li2 Ti7 Nb6 O30]'
_cell_volume [554.7450]
_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 1 0.0000 0.0000 0.0756 1
Li Li1 1 0.6667 0.3333 0.4690 1
Ti Ti2 1 0.3333 0.6667 0.0168 1
Ti Ti3 1 0.3333 0.6667 0.2839 1
Ti Ti4 1 0.3333 0.6667 0.6932 1
Ti Ti5 1 0.6667 0.3333 0.1134 1
Ti Ti6 1 0.6667 0.3333 0.3067 1
Ti Ti7 1 0.6667 0.3333 0.7169 1
Ti Ti8 1 0.6667 0.3333 0.9877 1
Nb Nb9 1 0.0000 0.0000 0.1999 1
Nb Nb10 1 0.0000 0.0000 0.5009 1
Nb Nb11 1 0.0000 0.0000 0.8004 1
Nb Nb12 1 0.3333 0.6667 0.4082 1
Nb Nb13 1 0.3333 0.6667 0.8906 1
Nb Nb14 1 0.6667 0.3333 0.5933 1
O O15 3 0.0012 0.3294 0.7471 1
O O16 3 0.0148 0.4231 0.3459 1
O O17 3 0.0210 0.4137 0.9526 1
O O18 3 0.0302 0.6994 0.4499 1
O O19 3 0.0504 0.7214 0.8467 1
O O20 3 0.3265 0.0625 0.1515 1
O O21 3 0.3302 0.3292 0.2531 1
O O22 3 0.3373 0.0554 0.5474 1
O O23 3 0.3923 0.3706 0.0500 1
O O24 3 0.4198 0.4049 0.6548 1
] | 2.269 | 0.058 | 0.4834 | 0.061 |
MP | Co(PtO2)3 | data_[Co2Pt6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.1376]
_cell_length_b [10.0291]
_cell_length_c [3.2397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Co(PtO2)3]
_chemical_formula_sum '[Co2 Pt6 O12]'
_cell_volume [231.9106]
_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
[
Co Co0 2 0.0000 0.5000 0.0000 1
Pt Pt1 4 0.2500 0.2500 0.5000 1
Pt Pt2 2 0.0000 0.0000 0.0000 1
O O3 8 0.2142 0.1269 0.0000 1
O O4 4 0.0000 0.3537 0.5000 1
] | 0.137 | 0.0 | 0.0817 | 0.0 |
MP | SeCl | data_[Se8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5300]
_cell_length_b [15.0678]
_cell_length_c [5.2562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6414]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SeCl]
_chemical_formula_sum '[Se8 Cl8]'
_cell_volume [592.3681]
_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 4 0.2078 0.5541 0.3049 1
Se Se1 4 0.4011 0.6396 0.5499 1
Cl Cl2 4 0.0633 0.6422 0.0004 1
Cl Cl3 4 0.3427 0.1414 0.1337 1
] | 2.195 | 0.019 | 0.4759 | 0.0254 |
MP | TaWN3 | data_[Ta4W4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8851]
_cell_length_b [7.8860]
_cell_length_c [8.3494]
_cell_angle_alpha [107.8027]
_cell_angle_beta [109.3382]
_cell_angle_gamma [103.9087]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TaWN3]
_chemical_formula_sum '[Ta4 W4 N12]'
_cell_volume [321.9747]
_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 2 0.0312 0.6751 0.9435 1
Ta Ta1 2 0.1221 0.8452 0.3825 1
W W2 2 0.2382 0.9773 0.7983 1
W W3 2 0.2750 0.0833 0.2224 1
N N4 2 0.0095 0.6001 0.1690 1
N N5 2 0.0801 0.2568 0.2810 1
N N6 2 0.1430 0.1416 0.9693 1
N N7 2 0.2073 0.1085 0.6422 1
N N8 2 0.3680 0.8759 0.0394 1
N N9 2 0.3835 0.8187 0.5941 1
] | 0.233 | 0.385 | 0.1209 | 0.2482 |
MP | Ba3MnNb2O9 | data_[Ba3Mn1Nb2O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9100]
_cell_length_b [5.9100]
_cell_length_c [7.2628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3MnNb2O9]
_chemical_formula_sum '[Ba3 Mn1 Nb2 O9]'
_cell_volume [219.6879]
_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 0.6670 1
Ba Ba1 1 0.0000 0.0000 0.0000 1
Mn Mn2 1 0.0000 0.0000 0.5000 1
Nb Nb3 2 0.3333 0.6667 0.1752 1
O O4 6 0.1735 0.3469 0.3217 1
O O5 3 0.0000 0.5000 0.0000 1
] | 1.774 | 0.0 | 0.429 | 0.0 |
MP | LiBi(PO3)4 | data_[Li4Bi4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.5059]
_cell_length_b [8.1139]
_cell_length_c [9.9438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [LiBi(PO3)4]
_chemical_formula_sum '[Li4 Bi4 P16 O48]'
_cell_volume [1089.7024]
_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 0.4417 0.7500 1
Bi Bi1 4 0.0000 0.0131 0.2500 1
P P2 8 0.1426 0.4381 0.0105 1
P P3 8 0.1508 0.1850 0.5160 1
O O4 8 0.0705 0.4247 0.1235 1
O O5 8 0.0718 0.1781 0.6273 1
O O6 8 0.1246 0.0896 0.3902 1
O O7 8 0.1267 0.3577 0.8787 1
O O8 8 0.1720 0.3685 0.4789 1
O O9 8 0.2497 0.1155 0.5788 1
] | 3.305 | 0.092 | 0.5714 | 0.0871 |
MP | Zr2SO3 | data_[Zr2S1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.8593]
_cell_length_b [3.8593]
_cell_length_c [5.5241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Zr2SO3]
_chemical_formula_sum '[Zr2 S1 O3]'
_cell_volume [82.2760]
_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
[
Zr Zr0 2 0.0000 0.5000 0.2189 1
S S1 1 0.5000 0.5000 0.5000 1
O O2 1 0.0000 0.0000 0.0000 1
O O3 1 0.0000 0.0000 0.5000 1
O O4 1 0.5000 0.5000 0.0000 1
] | 1.007 | 0.476 | 0.3161 | 0.2863 |
MP | Na(MoSe)3 | data_[Na2Mo6Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.8239]
_cell_length_b [8.8239]
_cell_length_c [4.5259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Na(MoSe)3]
_chemical_formula_sum '[Na2 Mo6 Se6]'
_cell_volume [305.1797]
_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 0.3333 0.6667 0.2500 1
Mo Mo1 6 0.0430 0.8519 0.2500 1
Se Se2 6 0.0848 0.7049 0.7500 1
] | 0.397 | 0.0 | 0.1757 | 0.0 |
MP | TlCr3O8 | data_[Tl2Cr6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0018]
_cell_length_b [5.5305]
_cell_length_c [7.9927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4169]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlCr3O8]
_chemical_formula_sum '[Tl2 Cr6 O16]'
_cell_volume [397.2014]
_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
[
Tl Tl0 2 0.0000 0.0000 0.5000 1
Cr Cr1 4 0.1362 0.5000 0.7967 1
Cr Cr2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0327 0.2489 0.8245 1
O O4 4 0.1843 0.5000 0.6037 1
O O5 4 0.2155 0.0000 0.0694 1
] | 1.827 | 0.0 | 0.4354 | 0.0 |
MP | MnH8C2NCl3 | data_[Mn4H32C8N4Cl12]
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
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 [P2_1/c]
_cell_length_a [9.0238]
_cell_length_b [13.3944]
_cell_length_c [6.4983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1743]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH8C2NCl3]
_chemical_formula_sum '[Mn4 H32 C8 N4 Cl12]'
_cell_volume [773.0866]
_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 0.2032 0.7456 0.0187 1
H H1 4 0.1120 0.0418 0.4287 1
H H2 4 0.1294 0.0807 0.0692 1
H H3 4 0.1919 0.1625 0.4030 1
H H4 4 0.2343 0.5187 0.6573 1
H H5 4 0.3122 0.0582 0.4948 1
H H6 4 0.3509 0.1876 0.1307 1
H H7 4 0.3593 0.0899 0.9438 1
H H8 4 0.4610 0.0786 0.2064 1
C C9 4 0.2092 0.0820 0.3912 1
C C10 4 0.3585 0.1069 0.1082 1
N N11 4 0.2252 0.0581 0.1722 1
Cl Cl12 4 0.0057 0.6712 0.7087 1
Cl Cl13 4 0.2005 0.6070 0.2757 1
Cl Cl14 4 0.3876 0.6671 0.8105 1
] | 0.135 | 0.055 | 0.0808 | 0.0585 |
MP | Sr3La(CoO4)2 | data_[Sr6La2Co4O16]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.3788]
_cell_length_b [5.4298]
_cell_length_c [12.6688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Sr3La(CoO4)2]
_chemical_formula_sum '[Sr6 La2 Co4 O16]'
_cell_volume [370.0006]
_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 0.3556 1
Sr Sr1 2 0.0000 0.0000 0.6424 1
Sr Sr2 2 0.5000 0.0000 0.1439 1
La La3 2 0.5000 0.0000 0.8574 1
Co Co4 2 0.0000 0.0000 0.0022 1
Co Co5 2 0.5000 0.0000 0.5024 1
O O6 8 0.2508 0.2417 0.9973 1
O O7 2 0.0000 0.0000 0.1580 1
O O8 2 0.0000 0.0000 0.8404 1
O O9 2 0.5000 0.0000 0.3378 1
O O10 2 0.5000 0.0000 0.6708 1
] | 0.053 | 0.009 | 0.0394 | 0.014 |
MP | Li3TiPCO7 | data_[Li6Ti2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9937]
_cell_length_b [6.6023]
_cell_length_c [8.6212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3TiPCO7]
_chemical_formula_sum '[Li6 Ti2 P2 C2 O14]'
_cell_volume [282.2812]
_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 4 0.2658 0.0225 0.7171 1
Li Li1 2 0.2057 0.7500 0.1088 1
Ti Ti2 2 0.2075 0.2500 0.3196 1
P P3 2 0.2715 0.7500 0.4118 1
C C4 2 0.3272 0.2500 0.0313 1
O O5 4 0.1607 0.5666 0.3086 1
O O6 2 0.0774 0.2500 0.0596 1
O O7 2 0.1665 0.7500 0.5729 1
O O8 2 0.3943 0.2500 0.8912 1
O O9 2 0.4138 0.2500 0.5679 1
O O10 2 0.4900 0.7500 0.8462 1
] | 0.102 | 0.279 | 0.0654 | 0.1983 |
MP | Li6Mn3P8O29 | data_[Li12Mn6P16O58]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.6765]
_cell_length_b [9.6912]
_cell_length_c [13.9458]
_cell_angle_alpha [89.6073]
_cell_angle_beta [89.5877]
_cell_angle_gamma [60.3140]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6Mn3P8O29]
_chemical_formula_sum '[Li12 Mn6 P16 O58]'
_cell_volume [1136.1128]
_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 0.0980 0.6625 0.5636 1
Li Li1 1 0.2345 0.0980 0.5594 1
Li Li2 1 0.2370 0.6589 0.0581 1
Li Li3 1 0.3276 0.9074 0.9374 1
Li Li4 1 0.3359 0.7626 0.4396 1
Li Li5 1 0.6612 0.1034 0.0614 1
Li Li6 1 0.6621 0.2361 0.5608 1
Li Li7 1 0.6742 0.6694 0.1117 1
Li Li8 1 0.7651 0.3293 0.9378 1
Li Li9 1 0.8989 0.3361 0.4381 1
Li Li10 1 0.9569 0.9847 0.4908 1
Li Li11 1 0.9990 0.9966 0.9968 1
Mn Mn12 1 0.0017 0.4355 0.2491 1
Mn Mn13 1 0.4349 0.5652 0.2505 1
Mn Mn14 1 0.4371 0.0013 0.7506 1
Mn Mn15 1 0.5651 0.4356 0.7494 1
Mn Mn16 1 0.5670 0.9983 0.2507 1
Mn Mn17 1 0.9982 0.5647 0.7534 1
P P18 1 0.0854 0.2223 0.8394 1
P P19 1 0.0873 0.6841 0.3457 1
P P20 1 0.2260 0.6815 0.8403 1
P P21 1 0.2281 0.0876 0.3389 1
P P22 1 0.3161 0.9087 0.1558 1
P P23 1 0.3185 0.7729 0.6590 1
P P24 1 0.3323 0.3349 0.6315 1
P P25 1 0.3355 0.3322 0.1312 1
P P26 1 0.6649 0.6676 0.3697 1
P P27 1 0.6657 0.6669 0.8691 1
P P28 1 0.6818 0.2258 0.3404 1
P P29 1 0.6853 0.0891 0.8457 1
P P30 1 0.7755 0.3202 0.1592 1
P P31 1 0.7789 0.9136 0.6633 1
P P32 1 0.9121 0.3183 0.6558 1
P P33 1 0.9144 0.7791 0.1613 1
O O34 1 0.0089 0.1999 0.7417 1
O O35 1 0.0094 0.7879 0.0788 1
O O36 1 0.0161 0.7681 0.4386 1
O O37 1 0.0787 0.2547 0.3395 1
O O38 1 0.0794 0.6605 0.8402 1
O O39 1 0.0885 0.3790 0.8321 1
O O40 1 0.0913 0.5257 0.3322 1
O O41 1 0.1862 0.4908 0.6700 1
O O42 1 0.1909 0.3244 0.1725 1
O O43 1 0.2065 0.7953 0.7500 1
O O44 1 0.2073 0.9991 0.2471 1
O O45 1 0.2259 0.0010 0.4292 1
O O46 1 0.2261 0.7689 0.9302 1
O O47 1 0.2315 0.7732 0.5691 1
O O48 1 0.2319 0.9853 0.0646 1
O O49 1 0.2566 0.6640 0.3393 1
O O50 1 0.2571 0.0787 0.8399 1
O O51 1 0.3213 0.1881 0.6696 1
O O52 1 0.3282 0.4886 0.1687 1
O O53 1 0.3329 0.3349 0.5239 1
O O54 1 0.3370 0.7391 0.1592 1
O O55 1 0.3387 0.9216 0.6584 1
O O56 1 0.3428 0.3353 0.0240 1
O O57 1 0.3801 0.5217 0.8274 1
O O58 1 0.3806 0.0966 0.3267 1
O O59 1 0.4790 0.6208 0.6715 1
O O60 1 0.4824 0.8940 0.1683 1
O O61 1 0.4909 0.3232 0.6681 1
O O62 1 0.4927 0.1835 0.1676 1
O O63 1 0.5066 0.6790 0.3305 1
O O64 1 0.5078 0.8142 0.8330 1
O O65 1 0.5239 0.3810 0.3298 1
O O66 1 0.5251 0.0944 0.8318 1
O O67 1 0.6205 0.9132 0.6702 1
O O68 1 0.6255 0.4868 0.1717 1
O O69 1 0.6567 0.6657 0.4768 1
O O70 1 0.6604 0.6642 0.9774 1
O O71 1 0.6627 0.0782 0.3387 1
O O72 1 0.6629 0.2590 0.8381 1
O O73 1 0.6751 0.5093 0.8329 1
O O74 1 0.6791 0.8071 0.3253 1
O O75 1 0.7431 0.9226 0.1577 1
O O76 1 0.7439 0.3363 0.6578 1
O O77 1 0.7674 0.0202 0.9391 1
O O78 1 0.7699 0.2360 0.0697 1
O O79 1 0.7728 0.2194 0.4305 1
O O80 1 0.7910 0.0062 0.5798 1
O O81 1 0.7933 0.2094 0.2495 1
O O82 1 0.8024 0.9905 0.7596 1
O O83 1 0.8080 0.6788 0.8285 1
O O84 1 0.8125 0.5085 0.3335 1
O O85 1 0.8994 0.6265 0.1692 1
O O86 1 0.9037 0.4784 0.6713 1
O O87 1 0.9224 0.3408 0.1589 1
O O88 1 0.9225 0.7429 0.6613 1
O O89 1 0.9885 0.8005 0.2591 1
O O90 1 0.9945 0.2054 0.9220 1
O O91 1 0.9948 0.2367 0.5635 1
] | 0.756 | 0.014 | 0.2666 | 0.0199 |
MP | VBiO3 | data_[V4Bi4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7795]
_cell_length_b [7.8812]
_cell_length_c [5.4976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [VBiO3]
_chemical_formula_sum '[V4 Bi4 O12]'
_cell_volume [250.4091]
_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 4 0.0000 0.0000 0.0000 1
Bi Bi1 4 0.0443 0.7500 0.4881 1
O O2 8 0.1999 0.0492 0.6921 1
O O3 4 0.0312 0.2500 0.1002 1
] | 1.297 | 0.01 | 0.3643 | 0.0152 |
MP | Pr2SeO2 | data_[Pr2Se1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0550]
_cell_length_b [4.0550]
_cell_length_c [7.1275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Pr2SeO2]
_chemical_formula_sum '[Pr2 Se1 O2]'
_cell_volume [101.4947]
_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
[
Pr Pr0 2 0.3333 0.6667 0.2882 1
Se Se1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.6256 1
] | 2.169 | 0.0 | 0.4732 | 0.0 |
MP | KGaTe2 | data_[K16Ga16Te32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.9803]
_cell_length_b [11.9814]
_cell_length_c [16.9184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KGaTe2]
_chemical_formula_sum '[K16 Ga16 Te32]'
_cell_volume [2390.4945]
_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
[
K K0 8 0.0354 0.1861 0.3927 1
K K1 8 0.2168 0.4376 0.1185 1
Ga Ga2 8 0.1020 0.1887 0.6627 1
Ga Ga3 8 0.1456 0.4364 0.8363 1
Te Te4 8 0.0463 0.3134 0.9349 1
Te Te5 8 0.2040 0.0613 0.5669 1
Te Te6 8 0.2385 0.1876 0.2505 1
Te Te7 4 0.0000 0.0515 0.7500 1
Te Te8 4 0.0000 0.4256 0.2500 1
] | 1.533 | 0.0 | 0.3981 | 0.0 |
MP | BrN4 | data_[Br4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.5993]
_cell_length_b [6.7196]
_cell_length_c [7.2370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BrN4]
_chemical_formula_sum '[Br4 N16]'
_cell_volume [320.9214]
_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
[
Br Br0 4 0.1773 0.2100 0.0167 1
N N1 4 0.0162 0.8032 0.9962 1
N N2 4 0.1147 0.9815 0.5216 1
N N3 4 0.1484 0.1713 0.5102 1
N N4 4 0.1832 0.7063 0.0029 1
] | 0.26 | 0.777 | 0.1308 | 0.3911 |
MP | K2Cu(Si2O5)2 | data_[K8Cu4Si16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.2024]
_cell_length_b [8.3766]
_cell_length_c [11.4263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K2Cu(Si2O5)2]
_chemical_formula_sum '[K8 Cu4 Si16 O40]'
_cell_volume [1000.9552]
_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 2 0.0229 0.7500 0.9554 1
K K1 2 0.0584 0.2500 0.4428 1
K K2 2 0.4174 0.7500 0.9138 1
K K3 2 0.4664 0.2500 0.4708 1
Si Si4 4 0.0963 0.0569 0.7610 1
Cu Cu5 4 0.2114 0.0026 0.2875 1
Si Si6 4 0.2491 0.5594 0.5894 1
Si Si7 4 0.2714 0.0592 0.0363 1
Si Si8 4 0.4846 0.5657 0.2494 1
O O9 4 0.0298 0.0410 0.2519 1
O O10 4 0.1419 0.0208 0.6409 1
O O11 4 0.1743 0.0146 0.1053 1
O O12 4 0.2168 0.5018 0.8888 1
O O13 4 0.2512 0.0329 0.4684 1
O O14 4 0.3893 0.5533 0.7067 1
O O15 4 0.3949 0.5296 0.3281 1
O O16 4 0.4126 0.5314 0.0967 1
O O17 2 0.0791 0.2500 0.7706 1
O O18 2 0.2105 0.7500 0.5672 1
O O19 2 0.3080 0.2500 0.0385 1
O O20 2 0.4603 0.2500 0.7353 1
] | 2.687 | 0.002 | 0.5223 | 0.0042 |
MP | TeH12AuC4S3N | data_[Te4H48Au4C16S12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7945]
_cell_length_b [19.4589]
_cell_length_c [9.4078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8828]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TeH12AuC4S3N]
_chemical_formula_sum '[Te4 H48 Au4 C16 S12 N4]'
_cell_volume [1221.4545]
_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
[
Te Te0 4 0.0105 0.6436 0.8717 1
H H1 4 0.1385 0.6257 0.2867 1
H H2 4 0.2236 0.5697 0.4372 1
H H3 4 0.2574 0.0999 0.1155 1
H H4 4 0.2721 0.7190 0.4404 1
H H5 4 0.2925 0.5525 0.2649 1
H H6 4 0.3190 0.1096 0.9399 1
H H7 4 0.3527 0.7040 0.2062 1
H H8 4 0.3713 0.6616 0.5864 1
H H9 4 0.3832 0.2075 0.2165 1
H H10 4 0.4197 0.0394 0.0547 1
H H11 4 0.4637 0.2215 0.9784 1
H H12 4 0.4811 0.1356 0.3269 1
Au Au13 4 0.2362 0.0247 0.4402 1
C C14 4 0.2617 0.5926 0.3395 1
C C15 4 0.3748 0.0934 0.0516 1
C C16 4 0.4031 0.6890 0.4914 1
C C17 4 0.4864 0.6738 0.2514 1
S S18 4 0.0420 0.2284 0.8032 1
S S19 4 0.1394 0.5491 0.7463 1
S S20 4 0.3282 0.1044 0.6237 1
N N21 4 0.4450 0.6369 0.3829 1
] | 2.094 | 0.098 | 0.4653 | 0.0914 |
MP | ZnGeIr2 | data_[Zn2Ge2Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.6188]
_cell_length_b [10.3039]
_cell_length_c [14.5983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ZnGeIr2]
_chemical_formula_sum '[Zn2 Ge2 Ir4]'
_cell_volume [1446.8594]
_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
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
Ge Ge1 2 0.0000 0.5000 0.5000 1
Ir Ir2 4 0.2348 0.5000 0.5000 1
] | 0.022 | 2.656 | 0.0198 | 0.7494 |
MP | Nd2B8O15 | data_[Nd4B16O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.1673]
_cell_length_b [4.2307]
_cell_length_c [12.5581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9206]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Nd2B8O15]
_chemical_formula_sum '[Nd4 B16 O30]'
_cell_volume [434.2769]
_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
[
Nd Nd0 4 0.1408 0.2601 0.9474 1
B B1 4 0.1063 0.2156 0.2040 1
B B2 4 0.2830 0.2701 0.7341 1
B B3 4 0.4062 0.2155 0.3736 1
B B4 4 0.4117 0.2923 0.5848 1
O O5 4 0.0256 0.2577 0.0776 1
O O6 4 0.1395 0.1216 0.7359 1
O O7 4 0.2772 0.3798 0.2628 1
O O8 4 0.2844 0.2243 0.6209 1
O O9 4 0.3366 0.1885 0.4586 1
O O10 4 0.4284 0.1237 0.8389 1
O O11 4 0.4404 0.3701 0.0877 1
O O12 2 0.0000 0.3550 0.2500 1
] | 5.252 | 0.026 | 0.6855 | 0.0325 |
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 [P4_122]
_cell_length_a [12.7292]
_cell_length_b [12.7292]
_cell_length_c [26.4079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [91]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si64 O128]'
_cell_volume [4278.9147]
_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 8 0.0461 0.4575 0.5554 1
Si Si1 8 0.0468 0.2037 0.5553 1
Si Si2 8 0.1404 0.4728 0.1245 1
Si Si3 8 0.2077 0.2856 0.1915 1
Si Si4 8 0.2109 0.3321 0.3090 1
Si Si5 8 0.2848 0.4553 0.5592 1
Si Si6 8 0.3330 0.4597 0.4419 1
Si Si7 4 0.1389 0.1389 0.3750 1
Si Si8 4 0.4726 0.5274 0.6250 1
O O9 8 0.0237 0.1493 0.4007 1
O O10 8 0.0256 0.4886 0.0990 1
O O11 8 0.0453 0.3306 0.5622 1
O O12 8 0.1442 0.3580 0.1513 1
O O13 8 0.1529 0.2289 0.3316 1
O O14 8 0.1594 0.4370 0.3328 1
O O15 8 0.1604 0.1668 0.1903 1
O O16 8 0.1656 0.4985 0.9394 1
O O17 8 0.1958 0.3350 0.2482 1
O O18 8 0.2308 0.4806 0.0809 1
O O19 8 0.2827 0.3313 0.5741 1
O O20 8 0.3276 0.3355 0.4271 1
O O21 8 0.3346 0.4710 0.5028 1
O O22 8 0.3564 0.4828 0.8998 1
O O23 8 0.4389 0.4883 0.0810 1
O O24 4 0.0000 0.1728 0.5000 1
O O25 4 0.0000 0.4883 0.5000 1
] | 5.837 | 0.024 | 0.7121 | 0.0305 |
MP | Mg30GaBO32 | data_[Mg30Ga1B1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5304]
_cell_length_b [8.5304]
_cell_length_c [8.5317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30GaBO32]
_chemical_formula_sum '[Mg30 Ga1 B1 O32]'
_cell_volume [620.8328]
_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
[
Mg Mg0 8 0.0000 0.2468 0.2480 1
Mg Mg1 8 0.2475 0.5000 0.2511 1
Mg Mg2 4 0.2451 0.2451 0.0000 1
Mg Mg3 4 0.2486 0.2486 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Ga Ga8 1 0.5000 0.5000 0.0000 1
B B9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2504 0.2504 0.2491 1
O O11 4 0.0000 0.2527 0.5000 1
O O12 4 0.0000 0.2663 0.0000 1
O O13 4 0.0000 0.5000 0.2505 1
O O14 4 0.2525 0.5000 0.5000 1
O O15 4 0.2605 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2641 1
O O17 2 0.5000 0.5000 0.2435 1
] | 1.955 | 0.126 | 0.4501 | 0.1107 |
MP | Li2NbFe3O8 | data_[Li6Nb3Fe9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0348]
_cell_length_b [6.0348]
_cell_length_c [15.0578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2NbFe3O8]
_chemical_formula_sum '[Li6 Nb3 Fe9 O24]'
_cell_volume [474.9097]
_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
[
Li Li0 6 0.0000 0.0000 0.1301 1
Nb Nb1 3 0.0000 0.0000 0.5000 1
Fe Fe2 9 0.0000 0.5000 0.0000 1
O O3 18 0.0309 0.5154 0.2509 1
O O4 6 0.0000 0.0000 0.2672 1
] | 1.347 | 0.047 | 0.3718 | 0.0518 |
MP | Gd2MgSe4 | data_[Gd8Mg4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.6106]
_cell_length_b [8.6106]
_cell_length_c [8.9920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Gd2MgSe4]
_chemical_formula_sum '[Gd8 Mg4 Se16]'
_cell_volume [666.6869]
_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 8 0.1321 0.2500 0.6250 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
Se Se2 16 0.0673 0.1960 0.3107 1
] | 0.953 | 0.076 | 0.3062 | 0.0752 |
MP | Er4Si2S3O7 | data_[Er32Si16S24O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [11.6652]
_cell_length_b [11.6652]
_cell_length_c [13.5640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Er4Si2S3O7]
_chemical_formula_sum '[Er32 Si16 S24 O56]'
_cell_volume [1845.7522]
_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
[
Er Er0 16 0.0000 0.2355 0.4662 1
Er Er1 16 0.1724 0.1724 0.0000 1
Si Si2 16 0.0000 0.1252 0.2206 1
S S3 16 0.1457 0.2500 0.6250 1
S S4 4 0.0000 0.0000 0.0000 1
S S5 4 0.0000 0.0000 0.5000 1
O O6 32 0.1244 0.1414 0.1661 1
O O7 16 0.0000 0.2337 0.2990 1
O O8 8 0.0000 0.0000 0.2749 1
] | 2.721 | 0.031 | 0.5252 | 0.0374 |
MP | Li2Mn3NiO8 | data_[Li6Mn9Ni3O24]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.8215]
_cell_length_b [5.8215]
_cell_length_c [14.5575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li2Mn3NiO8]
_chemical_formula_sum '[Li6 Mn9 Ni3 O24]'
_cell_volume [427.2550]
_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
[
Li Li0 3 0.0000 0.0000 0.5009 1
Li Li1 3 0.0000 0.0000 0.8832 1
Mn Mn2 9 0.1686 0.8314 0.3323 1
Ni Ni3 3 0.0000 0.0000 0.1160 1
O O4 9 0.0278 0.5139 0.2624 1
O O5 9 0.1802 0.8198 0.0723 1
O O6 3 0.0000 0.0000 0.2616 1
O O7 3 0.0000 0.0000 0.7374 1
] | 0.875 | 0.077 | 0.2912 | 0.076 |
MP | Fe21HO32 | data_[Fe63H3O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [11.9907]
_cell_length_b [11.9907]
_cell_length_c [14.9566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Fe21HO32]
_chemical_formula_sum '[Fe63 H3 O96]'
_cell_volume [1862.3229]
_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
[
Fe Fe0 18 0.0055 0.2602 0.1254 1
Fe Fe1 9 0.0052 0.5026 0.2526 1
Fe Fe2 9 0.0842 0.1683 0.7924 1
Fe Fe3 9 0.1724 0.3447 0.9610 1
Fe Fe4 9 0.1734 0.3467 0.3274 1
Fe Fe5 3 0.0000 0.0000 0.0019 1
Fe Fe6 3 0.0000 0.0000 0.2489 1
Fe Fe7 3 0.0000 0.0000 0.4930 1
H H8 3 0.0000 0.0000 0.6893 1
O O9 18 0.0105 0.2530 0.8719 1
O O10 18 0.0676 0.3978 0.0328 1
O O11 9 0.0148 0.5074 0.8678 1
O O12 9 0.0838 0.1675 0.5432 1
O O13 9 0.0887 0.1775 0.0432 1
O O14 9 0.1445 0.0723 0.7143 1
O O15 9 0.1670 0.3339 0.7201 1
O O16 9 0.1801 0.0900 0.2017 1
O O17 3 0.0000 0.0000 0.3684 1
O O18 3 0.0000 0.0000 0.8718 1
] | 1.245 | 0.189 | 0.3562 | 0.1497 |
MP | CdHSeNO6 | data_[Cd8H8Se8N8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.1062]
_cell_length_b [9.1118]
_cell_length_c [20.4161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CdHSeNO6]
_chemical_formula_sum '[Cd8 H8 Se8 N8 O48]'
_cell_volume [1135.9225]
_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
[
Cd Cd0 8 0.0921 0.1820 0.9491 1
H H1 8 0.1474 0.6832 0.6763 1
Se Se2 8 0.0929 0.0687 0.5872 1
N N3 8 0.1246 0.6207 0.2686 1
O O4 8 0.0380 0.7109 0.9538 1
O O5 8 0.0482 0.5111 0.2933 1
O O6 8 0.1171 0.0569 0.4121 1
O O7 8 0.1796 0.7234 0.6329 1
O O8 8 0.1812 0.7378 0.2918 1
O O9 8 0.2005 0.5141 0.5366 1
] | 0.039 | 0.258 | 0.031 | 0.1876 |
MP | Ba6Dy2Al4O15 | data_[Ba12Dy4Al8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Dy 1.2200 1.7500 1.1310
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.9271]
_cell_length_b [5.9583]
_cell_length_c [18.5390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5993]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ba6Dy2Al4O15]
_chemical_formula_sum '[Ba12 Dy4 Al8 O30]'
_cell_volume [875.2965]
_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 4 0.0307 0.2552 0.0893 1
Ba Ba1 4 0.4979 0.2421 0.0818 1
Ba Ba2 2 0.0000 0.2758 0.7500 1
Ba Ba3 2 0.5000 0.3296 0.7500 1
Dy Dy4 4 0.2492 0.2544 0.9104 1
Al Al5 4 0.2208 0.2279 0.2676 1
Al Al6 4 0.2473 0.2492 0.5558 1
O O7 4 0.0563 0.2409 0.6058 1
O O8 4 0.2363 0.4948 0.5000 1
O O9 4 0.2381 0.0090 0.4965 1
O O10 4 0.2468 0.4494 0.3328 1
O O11 4 0.2692 0.0305 0.8114 1
O O12 4 0.3069 0.3138 0.1867 1
O O13 4 0.4601 0.2462 0.5921 1
O O14 2 0.0000 0.2106 0.2500 1
] | 3.928 | 0.0 | 0.6133 | 0.0 |
MP | FeTe3S3Cl3(OF2)9 | data_[Fe4Te12S12Cl12O36F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7902]
_cell_length_b [16.0583]
_cell_length_c [18.7485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeTe3S3Cl3(OF2)9]
_chemical_formula_sum '[Fe4 Te12 S12 Cl12 O36 F72]'
_cell_volume [2727.5365]
_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
[
Fe Fe0 4 0.2445 0.6514 0.2418 1
Te Te1 4 0.1485 0.0154 0.8360 1
Te Te2 4 0.2969 0.5213 0.1040 1
Te Te3 4 0.3714 0.1417 0.1450 1
S S4 4 0.1174 0.1757 0.3818 1
S S5 4 0.2281 0.7050 0.8818 1
S S6 4 0.3003 0.6713 0.6425 1
Cl Cl7 4 0.0164 0.7008 0.8651 1
Cl Cl8 4 0.1661 0.6190 0.5461 1
Cl Cl9 4 0.2989 0.2223 0.3753 1
O O10 4 0.0006 0.1805 0.3061 1
O O11 4 0.0969 0.2041 0.4487 1
O O12 4 0.1991 0.5741 0.1596 1
O O13 4 0.2197 0.5882 0.3219 1
O O14 4 0.2275 0.7437 0.6571 1
O O15 4 0.2432 0.7342 0.8122 1
O O16 4 0.3127 0.7386 0.9551 1
O O17 4 0.4469 0.6747 0.6454 1
O O18 4 0.4511 0.6631 0.2735 1
F F19 4 0.0221 0.5091 0.7553 1
F F20 4 0.0421 0.5321 0.3912 1
F F21 4 0.0727 0.1188 0.8520 1
F F22 4 0.1517 0.5552 0.0095 1
F F23 4 0.1642 0.0815 0.3937 1
F F24 4 0.1885 0.1226 0.0642 1
F F25 4 0.1906 0.0776 0.5971 1
F F26 4 0.2470 0.0755 0.7836 1
F F27 4 0.2614 0.6091 0.8834 1
F F28 4 0.2854 0.0993 0.2117 1
F F29 4 0.2930 0.6033 0.7015 1
F F30 4 0.2983 0.2477 0.1557 1
F F31 4 0.3066 0.0332 0.9299 1
F F32 4 0.3916 0.0328 0.5463 1
F F33 4 0.4099 0.6160 0.1021 1
F F34 4 0.4251 0.0332 0.1274 1
F F35 4 0.4363 0.1848 0.0698 1
F F36 4 0.4507 0.0192 0.6924 1
] | 3.046 | 0.054 | 0.5518 | 0.0577 |
MP | Cr2FeO4 | data_[Cr8Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2610]
_cell_length_b [3.0323]
_cell_length_c [10.8039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cr2FeO4]
_chemical_formula_sum '[Cr8 Fe4 O16]'
_cell_volume [303.3998]
_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
[
Cr Cr0 4 0.0499 0.7500 0.1170 1
Cr Cr1 4 0.0928 0.7500 0.5958 1
Fe Fe2 4 0.2460 0.2500 0.3290 1
O O3 4 0.0518 0.2500 0.7157 1
O O4 4 0.0821 0.7500 0.9327 1
O O5 4 0.1127 0.2500 0.4712 1
O O6 4 0.1915 0.2500 0.1539 1
] | 2.321 | 0.082 | 0.4885 | 0.0798 |
MP | Li7BiO6 | data_[Li21Bi3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.7123]
_cell_length_b [5.7123]
_cell_length_c [15.3341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li7BiO6]
_chemical_formula_sum '[Li21 Bi3 O18]'
_cell_volume [433.3198]
_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
[
Li Li0 9 0.0046 0.3858 0.1169 1
Li Li1 9 0.0104 0.7265 0.2176 1
Li Li2 3 0.0000 0.0000 0.6504 1
Bi Bi3 3 0.0000 0.0000 0.0022 1
O O4 9 0.0433 0.6777 0.7542 1
O O5 9 0.0492 0.3422 0.5838 1
] | 1.915 | 0.015 | 0.4456 | 0.021 |
MP | Mg(InSe2)2 | data_[Mg4In8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.9629]
_cell_length_b [3.9275]
_cell_length_c [13.5225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mg(InSe2)2]
_chemical_formula_sum '[Mg4 In8 Se16]'
_cell_volume [688.4586]
_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 0.1229 0.7500 0.5694 1
In In1 4 0.1088 0.2500 0.9126 1
In In2 4 0.1466 0.2500 0.2996 1
Se Se3 4 0.0223 0.7500 0.3909 1
Se Se4 4 0.0352 0.2500 0.1171 1
Se Se5 4 0.2144 0.2500 0.7393 1
Se Se6 4 0.2475 0.2500 0.4790 1
] | 0.092 | 0.121 | 0.0604 | 0.1073 |
MP | BaV4As4O19 | data_[Ba4V16As16O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.7861]
_cell_length_b [7.7846]
_cell_length_c [11.2934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaV4As4O19]
_chemical_formula_sum '[Ba4 V16 As16 O76]'
_cell_volume [1563.6466]
_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 0.2368 0.2500 0.3726 1
V V1 8 0.1159 0.0488 0.6423 1
V V2 8 0.1211 0.0520 0.1035 1
As As3 4 0.0197 0.2500 0.8738 1
As As4 4 0.0310 0.2500 0.3746 1
As As5 4 0.2205 0.7500 0.5090 1
As As6 4 0.2243 0.7500 0.2362 1
O O7 8 0.0193 0.5639 0.6236 1
O O8 8 0.0250 0.5583 0.1268 1
O O9 8 0.1600 0.5565 0.7471 1
O O10 8 0.1628 0.5563 0.9979 1
O O11 8 0.1697 0.5655 0.5054 1
O O12 8 0.1733 0.5653 0.2396 1
O O13 4 0.0719 0.2500 0.7433 1
O O14 4 0.0740 0.2500 0.0033 1
O O15 4 0.0897 0.2500 0.4992 1
O O16 4 0.0910 0.2500 0.2510 1
O O17 4 0.2033 0.2500 0.6332 1
O O18 4 0.2069 0.2500 0.1131 1
O O19 4 0.2280 0.2500 0.8743 1
] | 1.537 | 0.145 | 0.3987 | 0.123 |
MP | K2FeF5 | data_[K8Fe4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2351]
_cell_length_b [5.8237]
_cell_length_c [7.4878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2FeF5]
_chemical_formula_sum '[K8 Fe4 F20]'
_cell_volume [510.8715]
_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 0.0240 0.5000 0.2488 1
K K1 4 0.1665 0.0000 0.7728 1
Fe Fe2 4 0.1896 0.0000 0.2848 1
F F3 8 0.1388 0.2410 0.0850 1
F F4 4 0.0573 0.0000 0.3296 1
F F5 4 0.1571 0.5000 0.6898 1
F F6 4 0.2500 0.2500 0.5000 1
] | 2.97 | 0.0 | 0.5458 | 0.0 |
MP | AlAs | data_[Al4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.7338]
_cell_length_b [5.7338]
_cell_length_c [5.7338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [AlAs]
_chemical_formula_sum '[Al4 As4]'
_cell_volume [188.5027]
_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 0.0000 1
As As1 4 0.2500 0.2500 0.7500 1
] | 1.504 | 0.0 | 0.3942 | 0.0 |
MP | NiH44C12N8(ClO5)2 | data_[Ni1H44C12N8Cl2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [9.3997]
_cell_length_b [9.4495]
_cell_length_c [9.5048]
_cell_angle_alpha [119.5534]
_cell_angle_beta [93.9487]
_cell_angle_gamma [101.1951]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiH44C12N8(ClO5)2]
_chemical_formula_sum '[Ni1 H44 C12 N8 Cl2 O10]'
_cell_volume [706.8957]
_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
[
Ni Ni0 1 0.0000 0.0000 0.0000 1
H H1 2 0.0079 0.8309 0.4545 1
H H2 2 0.0110 0.6335 0.1751 1
H H3 2 0.0147 0.5524 0.3746 1
H H4 2 0.1189 0.7508 0.9708 1
H H5 2 0.1237 0.2626 0.3207 1
H H6 2 0.1365 0.1040 0.8130 1
H H7 2 0.1437 0.5926 0.6301 1
H H8 2 0.1510 0.4484 0.9821 1
H H9 2 0.1571 0.1018 0.4921 1
H H10 2 0.1926 0.3132 0.1967 1
H H11 2 0.1934 0.9458 0.7798 1
H H12 2 0.2031 0.9119 0.1453 1
H H13 2 0.2956 0.5899 0.3194 1
H H14 2 0.3325 0.9052 0.3710 1
H H15 2 0.3614 0.7030 0.8404 1
H H16 2 0.3615 0.6401 0.9908 1
H H17 2 0.3621 0.5067 0.5617 1
H H18 2 0.3689 0.3581 0.9099 1
H H19 2 0.3698 0.2951 0.4993 1
H H20 2 0.3718 0.2099 0.6995 1
H H21 2 0.4116 0.5001 0.2227 1
H H22 2 0.4518 0.0116 0.3275 1
C C23 2 0.1065 0.4890 0.6521 1
C C24 2 0.1102 0.4070 0.8534 1
C C25 2 0.1135 0.2076 0.5729 1
C C26 2 0.3232 0.5987 0.8614 1
C C27 2 0.3262 0.4007 0.5808 1
C C28 2 0.3294 0.3168 0.7808 1
N N29 2 0.1598 0.5490 0.8269 1
N N30 2 0.1630 0.3453 0.5406 1
N N31 2 0.1662 0.2612 0.7460 1
N N32 2 0.3842 0.4575 0.7541 1
Cl Cl33 2 0.3111 0.8244 0.5586 1
O O34 2 0.1109 0.8619 0.0606 1
O O35 2 0.1164 0.2272 0.2022 1
O O36 2 0.1527 0.0346 0.8615 1
O O37 2 0.3027 0.4891 0.2172 1
O O38 2 0.3473 0.9463 0.2942 1
] | 4.54 | 0.192 | 0.6491 | 0.1514 |
MP | PNO | data_[P12N12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.5863]
_cell_length_b [4.6842]
_cell_length_c [8.8442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.7671]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [PNO]
_chemical_formula_sum '[P12 N12 O12]'
_cell_volume [438.8532]
_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
[
P P0 4 0.1618 0.7647 0.1492 1
P P1 4 0.3435 0.2634 0.3503 1
P P2 4 0.4954 0.4943 0.2494 1
N N3 4 0.1005 0.1764 0.4361 1
N N4 4 0.4043 0.3136 0.5653 1
N N5 4 0.4221 0.2693 0.2784 1
O O6 4 0.0768 0.2155 0.7125 1
O O7 4 0.2107 0.5543 0.7041 1
O O8 4 0.2849 0.9445 0.3047 1
] | 0.0 | 0.066 | 0.0 | 0.0675 |
MP | MoPb2O5 | data_[Mo4Pb8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3873]
_cell_length_b [5.9319]
_cell_length_c [7.5001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2335]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MoPb2O5]
_chemical_formula_sum '[Mo4 Pb8 O20]'
_cell_volume [592.4930]
_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
[
Mo Mo0 4 0.1703 0.0000 0.6592 1
Pb Pb1 4 0.0091 0.5000 0.2489 1
Pb Pb2 4 0.1352 0.0000 0.1121 1
O O3 8 0.1457 0.2418 0.7785 1
O O4 4 0.0000 0.2532 0.0000 1
O O5 4 0.0927 0.0000 0.4035 1
O O6 4 0.1990 0.5000 0.3062 1
] | 2.928 | 0.0 | 0.5425 | 0.0 |
MP | LiBiB2O5 | data_[Li4Bi4B8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6241]
_cell_length_b [3.9353]
_cell_length_c [17.5662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0516]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiBiB2O5]
_chemical_formula_sum '[Li4 Bi4 B8 O20]'
_cell_volume [384.9570]
_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 0.3957 0.2433 0.7881 1
Bi Bi1 4 0.2482 0.1460 0.5838 1
B B2 4 0.0763 0.7241 0.2144 1
B B3 4 0.2129 0.5434 0.4073 1
O O4 4 0.0041 0.5965 0.6327 1
O O5 4 0.1154 0.5168 0.7743 1
O O6 4 0.1674 0.7368 0.9645 1
O O7 4 0.2986 0.5509 0.2030 1
O O8 4 0.4351 0.0453 0.8907 1
] | 3.134 | 0.08 | 0.5586 | 0.0783 |
MP | BaDy2Si3O10 | data_[Ba2Dy4Si6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Dy 1.2200 1.7500 1.1310
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4566]
_cell_length_b [12.3027]
_cell_length_c [6.9331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3323]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaDy2Si3O10]
_chemical_formula_sum '[Ba2 Dy4 Si6 O20]'
_cell_volume [446.6424]
_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 0.2376 0.2500 0.9821 1
Dy Dy1 4 0.1603 0.5984 0.6854 1
Si Si2 4 0.3039 0.5623 0.2137 1
Si Si3 2 0.4162 0.2500 0.5107 1
O O4 4 0.1007 0.5520 0.3509 1
O O5 4 0.1671 0.6239 0.0032 1
O O6 4 0.4320 0.0541 0.1909 1
O O7 4 0.4511 0.1429 0.6607 1
O O8 2 0.1222 0.2500 0.3666 1
O O9 2 0.3735 0.7500 0.6160 1
] | 4.805 | 0.0 | 0.6632 | 0.0 |
MP | Li2MnF4 | data_[Li6Mn3F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3432]
_cell_length_b [3.3432]
_cell_length_c [25.9350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2MnF4]
_chemical_formula_sum '[Li6 Mn3 F12]'
_cell_volume [251.0465]
_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
[
Li Li0 6 0.0000 0.0000 0.2040 1
Mn Mn1 3 0.0000 0.0000 0.0000 1
F F2 6 0.0000 0.0000 0.1260 1
F F3 6 0.0000 0.0000 0.3705 1
] | 3.759 | 0.086 | 0.6025 | 0.0827 |
MP | NaLiICl | data_[Na1Li1I1Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0916]
_cell_length_b [4.0916]
_cell_length_c [6.2153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaLiICl]
_chemical_formula_sum '[Na1 Li1 I1 Cl1]'
_cell_volume [104.0541]
_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
Li Li1 1 0.0000 0.0000 0.0000 1
I I2 1 0.5000 0.5000 0.0000 1
Cl Cl3 1 0.0000 0.0000 0.5000 1
] | 4.583 | 0.095 | 0.6514 | 0.0893 |
MP | TaV(Cu3S4)2 | data_[Ta1V1Cu6S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [7.7644]
_cell_length_b [7.7644]
_cell_length_c [5.4999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [TaV(Cu3S4)2]
_chemical_formula_sum '[Ta1 V1 Cu6 S8]'
_cell_volume [331.5680]
_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
[
Ta Ta0 1 0.0000 0.0000 0.0000 1
V V1 1 0.5000 0.5000 0.0000 1
Cu Cu2 4 0.2538 0.2538 0.0000 1
Cu Cu3 1 0.0000 0.0000 0.5000 1
Cu Cu4 1 0.5000 0.5000 0.5000 1
S S5 4 0.0000 0.2443 0.7567 1
S S6 4 0.2672 0.5000 0.2341 1
] | 1.19 | 0.0 | 0.3474 | 0.0 |
MP | LiSO3F | data_[Li4S4O12F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6125]
_cell_length_b [7.6885]
_cell_length_c [5.3077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6367]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiSO3F]
_chemical_formula_sum '[Li4 S4 O12 F4]'
_cell_volume [351.3151]
_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 0.1929 0.0000 1
S S1 4 0.2081 0.5000 0.7444 1
O O2 8 0.1256 0.3399 0.7893 1
O O3 4 0.1306 0.0000 0.1584 1
F F4 4 0.2285 0.5000 0.4458 1
] | 5.792 | 0.0 | 0.7101 | 0.0 |
MP | Ba5Lu2ZrAl2O13 | data_[Ba10Lu4Zr2Al4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Lu 1.2700 1.7500 1.0010
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9753]
_cell_length_b [5.9753]
_cell_length_c [24.9205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba5Lu2ZrAl2O13]
_chemical_formula_sum '[Ba10 Lu4 Zr2 Al4 O26]'
_cell_volume [770.5724]
_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 4 0.0000 0.0000 0.1388 1
Ba Ba1 4 0.3333 0.6667 0.5429 1
Ba Ba2 2 0.3333 0.6667 0.2500 1
Lu Lu3 4 0.3333 0.6667 0.1038 1
Zr Zr4 2 0.0000 0.0000 0.0000 1
Al Al5 4 0.3333 0.6667 0.6804 1
O O6 12 0.0075 0.5038 0.6578 1
O O7 12 0.1637 0.3275 0.0514 1
O O8 2 0.3333 0.6667 0.7500 1
] | 2.553 | 0.0 | 0.5104 | 0.0 |
MP | Ba2V2Te2O11 | data_[Ba4V4Te4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.6966]
_cell_length_b [7.7868]
_cell_length_c [9.7101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6368]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2V2Te2O11]
_chemical_formula_sum '[Ba4 V4 Te4 O22]'
_cell_volume [580.7677]
_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 0.3657 0.2500 0.4283 1
Ba Ba1 2 0.3686 0.7500 0.1418 1
V V2 2 0.1100 0.7500 0.4230 1
V V3 2 0.1843 0.2500 0.0124 1
Te Te4 4 0.2132 0.5362 0.7600 1
O O5 4 0.2045 0.5749 0.3556 1
O O6 4 0.3037 0.0667 0.9478 1
O O7 4 0.4187 0.0196 0.6794 1
O O8 2 0.0172 0.7500 0.0639 1
O O9 2 0.1157 0.2500 0.6196 1
O O10 2 0.1618 0.7500 0.6102 1
O O11 2 0.1797 0.2500 0.1847 1
O O12 2 0.3067 0.7500 0.8523 1
] | 3.268 | 0.002 | 0.5687 | 0.0042 |
MP | Y10U4O27 | data_[Y10U4O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5522]
_cell_length_b [6.5912]
_cell_length_c [13.1239]
_cell_angle_alpha [99.0394]
_cell_angle_beta [99.1077]
_cell_angle_gamma [99.4244]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y10U4O27]
_chemical_formula_sum '[Y10 U4 O27]'
_cell_volume [542.2502]
_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
[
Y Y0 1 0.1434 0.6060 0.6480 1
Y Y1 1 0.1442 0.5728 0.1419 1
Y Y2 1 0.2883 0.1346 0.2825 1
Y Y3 1 0.2976 0.1456 0.8004 1
Y Y4 1 0.4221 0.7032 0.4301 1
Y Y5 1 0.5748 0.2873 0.0718 1
Y Y6 1 0.6068 0.3026 0.5774 1
Y Y7 1 0.6959 0.8522 0.7130 1
Y Y8 1 0.7006 0.8528 0.2106 1
Y Y9 1 0.8515 0.4234 0.8486 1
U U10 1 0.0006 0.0092 0.0019 1
U U11 1 0.4272 0.7022 0.9262 1
U U12 1 0.8528 0.4243 0.3482 1
U U13 1 0.9827 0.9860 0.4912 1
O O14 1 0.0272 0.9036 0.1456 1
O O15 1 0.0690 0.9497 0.6485 1
O O16 1 0.0745 0.6734 0.4752 1
O O17 1 0.1075 0.6865 0.9721 1
O O18 1 0.1516 0.4492 0.3103 1
O O19 1 0.1940 0.4571 0.8001 1
O O20 1 0.2526 0.2516 0.1267 1
O O21 1 0.2921 0.0581 0.4736 1
O O22 1 0.3161 0.0280 0.9556 1
O O23 1 0.3816 0.8206 0.2720 1
O O24 1 0.3903 0.8186 0.7830 1
O O25 1 0.4449 0.5861 0.5891 1
O O26 1 0.4578 0.6190 0.0769 1
O O27 1 0.5371 0.4020 0.9145 1
O O28 1 0.5688 0.3851 0.4067 1
O O29 1 0.5867 0.1771 0.7235 1
O O30 1 0.6298 0.1901 0.2350 1
O O31 1 0.6762 0.9605 0.0430 1
O O32 1 0.6887 0.9540 0.5406 1
O O33 1 0.7332 0.7452 0.8814 1
O O34 1 0.7508 0.7335 0.3703 1
O O35 1 0.8231 0.5376 0.2001 1
O O36 1 0.8325 0.5580 0.6967 1
O O37 1 0.9064 0.3054 0.0183 1
O O38 1 0.9409 0.3047 0.5260 1
O O39 1 0.9516 0.0937 0.3419 1
O O40 1 0.9612 0.0844 0.8492 1
] | 1.732 | 0.0 | 0.4239 | 0.0 |
MP | FeSiO4 | data_[Fe4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.6147]
_cell_length_b [6.0762]
_cell_length_c [5.4028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [FeSiO4]
_chemical_formula_sum '[Fe4 Si4 O16]'
_cell_volume [381.2986]
_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
[
Fe Fe0 4 0.0909 0.2500 0.8109 1
Si Si1 4 0.0679 0.7500 0.6940 1
O O2 8 0.1469 0.5314 0.7549 1
O O3 4 0.0354 0.7500 0.3985 1
O O4 4 0.0501 0.2500 0.1432 1
] | 0.606 | 0.264 | 0.2322 | 0.1907 |
MP | H3CSO4F3 | data_[H12C4S4O16F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1079]
_cell_length_b [10.1140]
_cell_length_c [9.7745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H3CSO4F3]
_chemical_formula_sum '[H12 C4 S4 O16 F12]'
_cell_volume [595.9842]
_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
[
H H0 4 0.4040 0.0524 0.7264 1
H H1 4 0.4684 0.0865 0.3129 1
H H2 4 0.4958 0.5650 0.3518 1
C C3 4 0.0060 0.7306 0.5018 1
S S4 4 0.2983 0.2328 0.5241 1
O O5 4 0.3190 0.1293 0.4234 1
O O6 4 0.3480 0.1904 0.6695 1
O O7 4 0.4014 0.1398 0.0011 1
O O8 4 0.4349 0.5455 0.2512 1
F F9 4 0.0459 0.6334 0.4139 1
F F10 4 0.0778 0.6907 0.6333 1
F F11 4 0.1200 0.6601 0.9757 1
] | 6.384 | 0.135 | 0.7348 | 0.1166 |
MP | KReO4 | data_[K4Re4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.8292]
_cell_length_b [5.8292]
_cell_length_c [12.9786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [KReO4]
_chemical_formula_sum '[K4 Re4 O16]'
_cell_volume [441.0126]
_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 0.0000 0.0000 0.5000 1
Re Re1 4 0.0000 0.0000 0.0000 1
O O2 16 0.1169 0.2185 0.9230 1
] | 3.692 | 0.0 | 0.5982 | 0.0 |
MP | UCr4(H3O4)6 | data_[U4Cr16H72O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Cr 1.6600 1.4000 0.9400
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 [13.9951]
_cell_length_b [11.4357]
_cell_length_c [13.4098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8378]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [UCr4(H3O4)6]
_chemical_formula_sum '[U4 Cr16 H72 O96]'
_cell_volume [2092.4965]
_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 0.0000 0.3740 0.2500 1
Cr Cr1 8 0.1063 0.3473 0.8881 1
Cr Cr2 8 0.1122 0.1055 0.4106 1
H H3 8 0.0735 0.1822 0.1162 1
H H4 8 0.0822 0.4267 0.6114 1
H H5 8 0.1330 0.4716 0.5266 1
H H6 8 0.1551 0.2424 0.0573 1
H H7 8 0.1605 0.1183 0.6492 1
H H8 8 0.1618 0.2038 0.7555 1
H H9 8 0.1723 0.0502 0.7635 1
H H10 8 0.1957 0.1582 0.1556 1
H H11 8 0.2307 0.4140 0.6363 1
O O12 8 0.0293 0.2437 0.8838 1
O O13 8 0.0345 0.2224 0.3684 1
O O14 8 0.0411 0.4774 0.8654 1
O O15 8 0.0427 0.0051 0.9066 1
O O16 8 0.1246 0.3721 0.2312 1
O O17 8 0.1354 0.4082 0.5764 1
O O18 8 0.1384 0.1664 0.0958 1
O O19 8 0.1467 0.1207 0.7197 1
O O20 8 0.1749 0.1252 0.5269 1
O O21 8 0.1759 0.3498 0.0062 1
O O22 8 0.1764 0.3187 0.8031 1
O O23 8 0.1921 0.0745 0.3283 1
] | 2.397 | 0.052 | 0.4959 | 0.056 |
MP | VH5Se2NO7 | data_[V2H10Se4N2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.0560]
_cell_length_b [10.6711]
_cell_length_c [8.0641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [VH5Se2NO7]
_chemical_formula_sum '[V2 H10 Se4 N2 O14]'
_cell_volume [345.1587]
_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
[
V V0 2 0.4324 0.7500 0.4544 1
H H1 4 0.0218 0.6706 0.9890 1
H H2 2 0.2266 0.2500 0.8919 1
H H3 2 0.3123 0.2500 0.1023 1
H H4 2 0.5000 0.0000 0.0000 1
Se Se5 4 0.2983 0.5098 0.6900 1
N N6 2 0.1236 0.2500 0.0022 1
O O7 4 0.2999 0.5546 0.8977 1
O O8 4 0.4183 0.1170 0.3704 1
O O9 4 0.4569 0.6242 0.2706 1
O O10 2 0.0211 0.7500 0.4614 1
] | 2.127 | 0.052 | 0.4688 | 0.056 |
MP | Sr4Co3ReO12 | data_[Sr4Co3Re1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Co 1.8800 1.3500 0.7683
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.5846]
_cell_length_b [5.5846]
_cell_length_c [7.8832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sr4Co3ReO12]
_chemical_formula_sum '[Sr4 Co3 Re1 O12]'
_cell_volume [245.8549]
_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
[
Sr Sr0 4 0.0000 0.5000 0.2757 1
Co Co1 1 0.0000 0.0000 0.0000 1
Co Co2 1 0.0000 0.0000 0.5000 1
Co Co3 1 0.5000 0.5000 0.5000 1
Re Re4 1 0.5000 0.5000 0.0000 1
O O5 4 0.2458 0.2458 0.5000 1
O O6 4 0.2608 0.2608 0.0000 1
O O7 2 0.0000 0.0000 0.2359 1
O O8 2 0.5000 0.5000 0.2397 1
] | 0.242 | 0.043 | 0.1242 | 0.0483 |
MP | Y2MgIr | data_[Y4Mg2Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.5304]
_cell_length_b [12.4251]
_cell_length_c [17.2940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2MgIr]
_chemical_formula_sum '[Y4 Mg2 Ir2]'
_cell_volume [2477.6610]
_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
[
Y Y0 4 0.2111 0.5000 0.5000 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Ir Ir2 2 0.0000 0.5000 0.5000 1
] | 0.037 | 2.598 | 0.0298 | 0.742 |
MP | NaLiLa2Ti4O12 | data_[Na1Li1La2Ti4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4899]
_cell_length_b [5.4933]
_cell_length_c [8.0063]
_cell_angle_alpha [90.1037]
_cell_angle_beta [90.2188]
_cell_angle_gamma [90.0751]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaLiLa2Ti4O12]
_chemical_formula_sum '[Na1 Li1 La2 Ti4 O12]'
_cell_volume [241.4465]
_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 0.5107 0.9894 0.8122 1
Li Li1 1 0.4846 0.9961 0.3834 1
La La2 1 0.0005 0.4936 0.7734 1
La La3 1 0.9972 0.4983 0.2652 1
Ti Ti4 1 0.0035 0.9972 0.0239 1
Ti Ti5 1 0.4944 0.4968 0.0213 1
Ti Ti6 1 0.5016 0.4992 0.5181 1
Ti Ti7 1 0.9938 0.9992 0.5196 1
O O8 1 0.0603 0.0011 0.2480 1
O O9 1 0.2259 0.2731 0.5185 1
O O10 1 0.2347 0.7303 0.9707 1
O O11 1 0.2525 0.7582 0.5193 1
O O12 1 0.2553 0.2510 0.9668 1
O O13 1 0.4471 0.4999 0.2470 1
O O14 1 0.5529 0.5002 0.7450 1
O O15 1 0.7406 0.2471 0.4649 1
O O16 1 0.7566 0.7503 0.0194 1
O O17 1 0.7605 0.7377 0.4680 1
O O18 1 0.7813 0.2772 0.0199 1
O O19 1 0.9460 0.0039 0.7452 1
] | 2.16 | 0.031 | 0.4723 | 0.0374 |
MP | Y2(MoO4)3 | data_[Y8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [14.1981]
_cell_length_b [10.1375]
_cell_length_c [10.2613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Y2(MoO4)3]
_chemical_formula_sum '[Y8 Mo12 O48]'
_cell_volume [1476.9481]
_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
[
Y Y0 8 0.1175 0.2507 0.9691 1
Mo Mo1 8 0.1432 0.1093 0.6155 1
Mo Mo2 4 0.0000 0.4720 0.2500 1
O O3 8 0.0333 0.1808 0.5678 1
O O4 8 0.0653 0.3697 0.1400 1
O O5 8 0.0801 0.4256 0.8396 1
O O6 8 0.1388 0.0655 0.0890 1
O O7 8 0.1626 0.1423 0.7852 1
O O8 8 0.2363 0.1799 0.5199 1
] | 3.981 | 0.0 | 0.6166 | 0.0 |
MP | NaSiSbO5 | data_[Na8Si8Sb8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.9924]
_cell_length_b [6.4164]
_cell_length_c [10.7517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NaSiSbO5]
_chemical_formula_sum '[Na8 Si8 Sb8 O40]'
_cell_volume [896.3128]
_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
[
Na Na0 4 0.1059 0.7460 0.0739 1
Na Na1 4 0.1549 0.2898 0.7760 1
Si Si2 4 0.0142 0.8259 0.7579 1
Si Si3 4 0.1844 0.5247 0.4956 1
Sb Sb4 4 0.1180 0.0201 0.5028 1
Sb Sb5 4 0.2328 0.2687 0.2373 1
O O6 4 0.0069 0.9338 0.8976 1
O O7 4 0.0249 0.0174 0.6552 1
O O8 4 0.0827 0.3305 0.2267 1
O O9 4 0.1037 0.7175 0.4794 1
O O10 4 0.1141 0.3256 0.5382 1
O O11 4 0.1183 0.6809 0.7566 1
O O12 4 0.2116 0.0357 0.3576 1
O O13 4 0.2246 0.0574 0.1013 1
O O14 4 0.2411 0.0011 0.6167 1
O O15 4 0.2485 0.9856 0.8682 1
] | 3.14 | 0.028 | 0.5591 | 0.0345 |
MP | Li2VF6 | data_[Li4V2F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [6.3944]
_cell_length_b [6.3944]
_cell_length_c [6.0556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Li2VF6]
_chemical_formula_sum '[Li4 V2 F12]'
_cell_volume [247.6062]
_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 4 0.0000 0.5000 0.2500 1
V V1 2 0.0000 0.0000 0.0000 1
F F2 8 0.0304 0.3017 0.0000 1
F F3 4 0.0000 0.0000 0.2957 1
] | 2.386 | 0.038 | 0.4948 | 0.0438 |
MP | SmP3H5NO10 | data_[Sm2P6H10N2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0582]
_cell_length_b [7.8255]
_cell_length_c [8.7123]
_cell_angle_alpha [73.4673]
_cell_angle_beta [73.8202]
_cell_angle_gamma [82.1215]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SmP3H5NO10]
_chemical_formula_sum '[Sm2 P6 H10 N2 O20]'
_cell_volume [442.1774]
_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
[
Sm Sm0 2 0.2295 0.6298 0.0075 1
P P1 2 0.1497 0.0374 0.1344 1
P P2 2 0.3263 0.3074 0.8401 1
P P3 2 0.3315 0.2279 0.3078 1
H H4 2 0.1274 0.7269 0.4397 1
H H5 2 0.1387 0.6108 0.6339 1
H H6 2 0.1799 0.8265 0.5699 1
H H7 2 0.3104 0.1985 0.5724 1
H H8 2 0.3493 0.6864 0.4816 1
N N9 2 0.1986 0.7109 0.5316 1
O O10 2 0.0407 0.8500 0.8411 1
O O11 2 0.1306 0.4250 0.8705 1
O O12 2 0.1416 0.8372 0.1713 1
O O13 2 0.2033 0.3937 0.2523 1
O O14 2 0.2581 0.1432 0.5001 1
O O15 2 0.2809 0.1017 0.9472 1
O O16 2 0.2823 0.0639 0.2472 1
O O17 2 0.4076 0.2968 0.6631 1
O O18 2 0.4475 0.7558 0.7482 1
O O19 2 0.4633 0.3721 0.9190 1
] | 5.37 | 0.0 | 0.6911 | 0.0 |
MP | GaP | data_[Ga8P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.7435]
_cell_length_b [6.7435]
_cell_length_c [6.7435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [GaP]
_chemical_formula_sum '[Ga8 P8]'
_cell_volume [306.6605]
_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
[
Ga Ga0 8 0.1588 0.6588 0.8412 1
P P1 8 0.1410 0.1410 0.1410 1
] | 0.211 | 0.17 | 0.1125 | 0.1384 |
MP | Tb7RhBr12 | data_[Tb21Rh3Br36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Rh 2.2800 1.3500 0.7450
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.9912]
_cell_length_b [14.9912]
_cell_length_c [10.3208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tb7RhBr12]
_chemical_formula_sum '[Tb21 Rh3 Br36]'
_cell_volume [2008.7024]
_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
[
Tb Tb0 18 0.0437 0.1641 0.8535 1
Tb Tb1 3 0.0000 0.0000 0.5000 1
Rh Rh2 3 0.0000 0.0000 0.0000 1
Br Br3 18 0.0227 0.5850 0.6573 1
Br Br4 18 0.0474 0.1726 0.3430 1
] | 0.159 | 0.0 | 0.0913 | 0.0 |
MP | SiSn | data_[Si4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.0693]
_cell_length_b [6.0693]
_cell_length_c [6.0693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SiSn]
_chemical_formula_sum '[Si4 Sn4]'
_cell_volume [223.5687]
_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
[
Si Si0 4 0.0000 0.0000 0.0000 1
Sn Sn1 4 0.2500 0.2500 0.7500 1
] | 0.429 | 0.192 | 0.1852 | 0.1514 |
MP | Nd(NO3)3 | data_[Nd16N48O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.6815]
_cell_length_b [16.9191]
_cell_length_c [13.0540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7815]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd(NO3)3]
_chemical_formula_sum '[Nd16 N48 O144]'
_cell_volume [2934.7353]
_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
[
Nd Nd0 8 0.2272 0.0109 0.2492 1
Nd Nd1 4 0.0000 0.2761 0.2500 1
Nd Nd2 4 0.2500 0.2500 0.0000 1
N N3 8 0.0459 0.2168 0.0482 1
N N4 8 0.0779 0.4268 0.1564 1
N N5 8 0.1508 0.3908 0.8723 1
N N6 8 0.1515 0.0148 0.5205 1
N N7 8 0.1644 0.1573 0.8004 1
N N8 8 0.2006 0.1790 0.3195 1
O O9 8 0.0063 0.3938 0.3760 1
O O10 8 0.0373 0.2073 0.4286 1
O O11 8 0.0671 0.1888 0.9683 1
O O12 8 0.0953 0.0169 0.0745 1
O O13 8 0.1049 0.3528 0.9283 1
O O14 8 0.1054 0.4853 0.1116 1
O O15 8 0.1118 0.4428 0.8078 1
O O16 8 0.1138 0.2585 0.1126 1
O O17 8 0.1217 0.1421 0.2655 1
O O18 8 0.1253 0.1164 0.7208 1
O O19 8 0.1270 0.0181 0.4225 1
O O20 8 0.1385 0.3987 0.2399 1
O O21 8 0.1509 0.2303 0.8047 1
O O22 8 0.1927 0.2503 0.3411 1
O O23 8 0.2180 0.3588 0.6539 1
O O24 8 0.2217 0.1229 0.8809 1
O O25 8 0.2365 0.0421 0.5730 1
O O26 8 0.2459 0.3749 0.8817 1
] | 3.137 | 0.0 | 0.5589 | 0.0 |
MP | UP2(PbO5)2 | data_[U2P4Pb4O20]
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
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7232]
_cell_length_b [6.9726]
_cell_length_c [10.6327]
_cell_angle_alpha [86.2192]
_cell_angle_beta [78.1292]
_cell_angle_gamma [81.4776]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [UP2(PbO5)2]
_chemical_formula_sum '[U2 P4 Pb4 O20]'
_cell_volume [482.0652]
_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
[
U U0 2 0.1145 0.3840 0.1602 1
P P1 2 0.2770 0.1840 0.4484 1
P P2 2 0.3668 0.5318 0.8205 1
Pb Pb3 2 0.2620 0.0515 0.7712 1
Pb Pb4 2 0.2772 0.7024 0.4493 1
O O5 2 0.0698 0.6353 0.2122 1
O O6 2 0.1176 0.2942 0.3716 1
O O7 2 0.1442 0.1371 0.1057 1
O O8 2 0.1583 0.0907 0.5729 1
O O9 2 0.2015 0.4958 0.9442 1
O O10 2 0.2334 0.6708 0.7383 1
O O11 2 0.4055 0.3363 0.4777 1
O O12 2 0.4109 0.0166 0.3672 1
O O13 2 0.4546 0.3381 0.7555 1
O O14 2 0.4628 0.3639 0.1485 1
] | 1.767 | 0.0 | 0.4281 | 0.0 |
MP | Li3Fe3(PO4)4 | data_[Li12Fe12P16O64]
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 [C2/c]
_cell_length_a [19.1720]
_cell_length_b [6.4041]
_cell_length_c [10.6163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0987]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3Fe3(PO4)4]
_chemical_formula_sum '[Li12 Fe12 P16 O64]'
_cell_volume [1303.2200]
_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 8 0.0707 0.1398 0.9666 1
Li Li1 4 0.0000 0.4115 0.2500 1
Fe Fe2 8 0.1530 0.4772 0.7490 1
Fe Fe3 4 0.2500 0.2500 0.5000 1
P P4 8 0.0808 0.3363 0.4922 1
P P5 8 0.1996 0.0205 0.2438 1
O O6 8 0.0187 0.1984 0.4597 1
O O7 8 0.0759 0.4522 0.6218 1
O O8 8 0.0864 0.4893 0.8876 1
O O9 8 0.1479 0.2012 0.4939 1
O O10 8 0.1533 0.1649 0.7776 1
O O11 8 0.1546 0.2112 0.2144 1
O O12 8 0.2439 0.4471 0.6458 1
O O13 8 0.2464 0.4799 0.3644 1
] | 2.255 | 0.045 | 0.482 | 0.0501 |
MP | Li4Mn5(FeO6)2 | data_[Li8Mn10Fe4O24]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1540]
_cell_length_b [9.2186]
_cell_length_c [10.0409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6551]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li4Mn5(FeO6)2]
_chemical_formula_sum '[Li8 Mn10 Fe4 O24]'
_cell_volume [465.4742]
_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 0.0031 0.4141 0.2617 1
Li Li1 2 0.2388 0.5804 0.5073 1
Li Li2 2 0.4954 0.4310 0.7419 1
Li Li3 2 0.4956 0.5807 0.2638 1
Mn Mn4 2 0.0001 0.2467 0.7415 1
Mn Mn5 2 0.2406 0.0803 0.9905 1
Mn Mn6 2 0.2543 0.9234 0.4898 1
Mn Mn7 2 0.2576 0.4157 0.0069 1
Mn Mn8 2 0.4873 0.7481 0.7429 1
Fe Fe9 2 0.2347 0.2450 0.4848 1
Fe Fe10 2 0.2445 0.7454 0.9947 1
O O11 2 0.1081 0.5957 0.1369 1
O O12 2 0.1143 0.3876 0.6207 1
O O13 2 0.1183 0.9214 0.0944 1
O O14 2 0.1307 0.7601 0.6251 1
O O15 2 0.1484 0.0811 0.6005 1
O O16 2 0.1612 0.2647 0.1218 1
O O17 2 0.3477 0.2346 0.8726 1
O O18 2 0.3566 0.7697 0.3724 1
O O19 2 0.3828 0.4124 0.3935 1
O O20 2 0.3912 0.9040 0.8679 1
O O21 2 0.3951 0.5699 0.9016 1
O O22 2 0.3982 0.1025 0.3741 1
] | 0.948 | 0.059 | 0.3053 | 0.0618 |
MP | Cs3BiBr6 | data_[Cs12Bi4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.5787]
_cell_length_b [12.5787]
_cell_length_c [12.5787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs3BiBr6]
_chemical_formula_sum '[Cs12 Bi4 Br24]'
_cell_volume [1990.2275]
_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 0.2500 0.2500 0.2500 1
Cs Cs1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2283 1
] | 3.422 | 0.044 | 0.5797 | 0.0492 |
MP | Mg2S2O13 | data_[Mg16S16O104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.6530]
_cell_length_b [11.1992]
_cell_length_c [10.5967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg2S2O13]
_chemical_formula_sum '[Mg16 S16 O104]'
_cell_volume [2208.9458]
_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 0.0869 0.3677 0.6119 1
Mg Mg1 8 0.1495 0.1200 0.9503 1
S S2 8 0.0865 0.3852 0.9294 1
S S3 8 0.1753 0.1099 0.6434 1
O O4 8 0.0132 0.0265 0.9564 1
O O5 8 0.0144 0.3388 0.9567 1
O O6 8 0.0784 0.2684 0.3157 1
O O7 8 0.0864 0.4153 0.7932 1
O O8 8 0.1067 0.4901 0.0078 1
O O9 8 0.1112 0.2388 0.2238 1
O O10 8 0.1267 0.2065 0.5908 1
O O11 8 0.1410 0.2904 0.9625 1
O O12 8 0.1517 0.0041 0.0782 1
O O13 8 0.1588 0.0919 0.7784 1
O O14 8 0.2240 0.1133 0.3614 1
O O15 8 0.2266 0.3862 0.7099 1
O O16 8 0.2494 0.3671 0.3690 1
] | 0.752 | 0.307 | 0.2658 | 0.2122 |
MP | Mg149Zn | data_[Mg149Zn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [15.9615]
_cell_length_b [15.9615]
_cell_length_c [15.6312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg149Zn]
_chemical_formula_sum '[Mg149 Zn1]'
_cell_volume [3448.8228]
_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
[
Mg Mg0 12 0.0001 0.3997 0.3330 1
Mg Mg1 12 0.0002 0.1996 0.3329 1
Mg Mg2 12 0.0662 0.3322 0.1661 1
Mg Mg3 12 0.4668 0.1333 0.1665 1
Mg Mg4 6 0.0001 0.3994 0.0000 1
Mg Mg5 6 0.0655 0.1309 0.1638 1
Mg Mg6 6 0.0664 0.3330 0.5000 1
Mg Mg7 6 0.0666 0.5333 0.1664 1
Mg Mg8 6 0.1971 0.0010 0.0000 1
Mg Mg9 6 0.1999 0.3998 0.3330 1
Mg Mg10 6 0.2000 0.6000 0.3332 1
Mg Mg11 6 0.2664 0.5329 0.1664 1
Mg Mg12 6 0.2673 0.1336 0.1670 1
Mg Mg13 6 0.3998 0.1999 0.3334 1
Mg Mg14 6 0.4667 0.1333 0.5000 1
Mg Mg15 6 0.6000 0.2000 0.3332 1
Mg Mg16 3 0.0665 0.5332 0.5000 1
Mg Mg17 3 0.0665 0.1330 0.5000 1
Mg Mg18 3 0.1992 0.3983 0.0000 1
Mg Mg19 3 0.1998 0.5999 0.0000 1
Mg Mg20 3 0.2664 0.1332 0.5000 1
Mg Mg21 3 0.2665 0.5331 0.5000 1
Mg Mg22 3 0.3990 0.1995 0.0000 1
Mg Mg23 3 0.5999 0.1997 0.0000 1
Mg Mg24 2 0.0000 0.0000 0.3322 1
Mg Mg25 2 0.6667 0.3333 0.1666 1
Mg Mg26 1 0.6667 0.3333 0.5000 1
Zn Zn27 1 0.0000 0.0000 0.0000 1
] | 0.579 | 0.004 | 0.2256 | 0.0073 |
MP | LiMn2(BO3)2 | data_[Li5Mn10B10O30]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7913]
_cell_length_b [9.1613]
_cell_length_c [12.4525]
_cell_angle_alpha [75.2089]
_cell_angle_beta [88.0631]
_cell_angle_gamma [76.0446]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMn2(BO3)2]
_chemical_formula_sum '[Li5 Mn10 B10 O30]'
_cell_volume [619.6580]
_cell_formula_units_Z [5]
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 0.0375 0.3431 0.7029 1
Li Li1 1 0.2345 0.7456 0.9021 1
Li Li2 1 0.4421 0.1440 0.1014 1
Li Li3 1 0.8313 0.9445 0.4999 1
Li Li4 1 0.9641 0.6620 0.2917 1
Mn Mn5 1 0.0380 0.9941 0.2851 1
Mn Mn6 1 0.1580 0.4280 0.9046 1
Mn Mn7 1 0.2516 0.3669 0.4935 1
Mn Mn8 1 0.3697 0.8233 0.1144 1
Mn Mn9 1 0.4395 0.7673 0.6856 1
Mn Mn10 1 0.5580 0.2557 0.3037 1
Mn Mn11 1 0.6458 0.1674 0.8907 1
Mn Mn12 1 0.7525 0.6220 0.5030 1
Mn Mn13 1 0.8333 0.5624 0.0867 1
Mn Mn14 1 0.9665 0.0279 0.7102 1
B B15 1 0.0375 0.3277 0.2888 1
B B16 1 0.1674 0.0817 0.9143 1
B B17 1 0.2247 0.7126 0.4826 1
B B18 1 0.3597 0.4848 0.1043 1
B B19 1 0.4362 0.1090 0.6941 1
B B20 1 0.5677 0.9003 0.3096 1
B B21 1 0.6279 0.5115 0.8895 1
B B22 1 0.7731 0.2778 0.5155 1
B B23 1 0.8381 0.9066 0.0959 1
B B24 1 0.9608 0.6852 0.7087 1
O O25 1 0.0024 0.1491 0.8236 1
O O26 1 0.0220 0.5268 0.7512 1
O O27 1 0.0378 0.8403 0.1723 1
O O28 1 0.0686 0.7828 0.7475 1
O O29 1 0.0983 0.6090 0.4574 1
O O30 1 0.1466 0.8673 0.4442 1
O O31 1 0.1841 0.5489 0.0192 1
O O32 1 0.2234 0.9245 0.9584 1
O O33 1 0.2375 0.2563 0.3606 1
O O34 1 0.2738 0.1814 0.9514 1
O O35 1 0.3071 0.0051 0.6770 1
O O36 1 0.3570 0.2643 0.6547 1
O O37 1 0.3943 0.9586 0.2220 1
O O38 1 0.4227 0.3271 0.1507 1
O O39 1 0.4252 0.6467 0.5554 1
O O40 1 0.4745 0.5849 0.1332 1
O O41 1 0.5007 0.4056 0.8745 1
O O42 1 0.5490 0.6661 0.8489 1
O O43 1 0.6016 0.3408 0.4301 1
O O44 1 0.6428 0.0453 0.7629 1
O O45 1 0.6448 0.7419 0.3498 1
O O46 1 0.6693 0.0031 0.3439 1
O O47 1 0.7115 0.8015 0.0794 1
O O48 1 0.7628 0.0610 0.0542 1
O O49 1 0.7952 0.7492 0.6188 1
O O50 1 0.8337 0.4458 0.9589 1
O O51 1 0.8404 0.1200 0.5565 1
O O52 1 0.8751 0.3798 0.5533 1
O O53 1 0.8994 0.2309 0.2682 1
O O54 1 0.9796 0.4825 0.2451 1
] | 0.317 | 0.074 | 0.1505 | 0.0737 |
MP | Nd2EuS4 | data_[Nd8Eu4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Eu 1.2000 1.8500 1.1985
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.6550]
_cell_length_b [8.6550]
_cell_length_c [8.6039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Nd2EuS4]
_chemical_formula_sum '[Nd8 Eu4 S16]'
_cell_volume [644.5038]
_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
[
Nd Nd0 8 0.1272 0.7500 0.1250 1
Eu Eu1 4 0.0000 0.0000 0.5000 1
S S2 16 0.0751 0.6749 0.4448 1
] | 0.383 | 0.0 | 0.1715 | 0.0 |
MP | Co(PO3)4 | data_[Co4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.8184]
_cell_length_b [8.4077]
_cell_length_c [9.2622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Co(PO3)4]
_chemical_formula_sum '[Co4 P16 O48]'
_cell_volume [998.2233]
_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
[
Co Co0 4 0.0000 0.3590 0.7500 1
P P1 8 0.1430 0.1837 0.5077 1
P P2 8 0.1489 0.4643 0.0127 1
O O3 8 0.0672 0.1987 0.6343 1
O O4 8 0.0684 0.4714 0.1315 1
O O5 8 0.1049 0.0952 0.3796 1
O O6 8 0.1246 0.3690 0.8795 1
O O7 8 0.1835 0.3596 0.4653 1
O O8 8 0.2460 0.1068 0.5797 1
] | 0.371 | 0.072 | 0.1678 | 0.0722 |
MP | V2OF5 | data_[V6O3F15]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [5.2526]
_cell_length_b [5.2526]
_cell_length_c [13.4981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [V2OF5]
_chemical_formula_sum '[V6 O3 F15]'
_cell_volume [322.5196]
_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
[
V V0 6 0.0137 0.3235 0.9209 1
O O1 3 0.0000 0.8904 0.6667 1
F F2 6 0.0719 0.6590 0.4945 1
F F3 6 0.2765 0.6857 0.9970 1
F F4 3 0.0000 0.7408 0.1667 1
] | 0.658 | 0.02 | 0.2446 | 0.0264 |
MP | Li9Cr3P8O29 | data_[Li18Cr6P16O58]
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 [P-3c1]
_cell_length_a [9.8230]
_cell_length_b [9.8230]
_cell_length_c [13.7669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Li9Cr3P8O29]
_chemical_formula_sum '[Li18 Cr6 P16 O58]'
_cell_volume [1150.4253]
_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 12 0.1004 0.3363 0.9365 1
Li Li1 4 0.3333 0.6667 0.6198 1
Li Li2 2 0.0000 0.0000 0.0000 1
Cr Cr3 6 0.0000 0.4333 0.7500 1
P P4 12 0.0899 0.3173 0.1559 1
P P5 4 0.3333 0.6667 0.8751 1
O O6 12 0.0022 0.2278 0.4332 1
O O7 12 0.0784 0.3309 0.6557 1
O O8 12 0.1078 0.4814 0.1663 1
O O9 12 0.1891 0.5117 0.8369 1
O O10 6 0.0000 0.2136 0.2500 1
O O11 4 0.3333 0.6667 0.4852 1
] | 3.083 | 0.0 | 0.5547 | 0.0 |
MP | SiO2 | data_[Si34O68]
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 [P6_3/m]
_cell_length_a [13.2333]
_cell_length_b [13.2333]
_cell_length_c [15.8063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si34 O68]'
_cell_volume [2397.1634]
_cell_formula_units_Z [34]
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 12 0.1166 0.6661 0.5682 1
Si Si1 12 0.1496 0.4763 0.0293 1
Si Si2 6 0.2128 0.6850 0.7500 1
Si Si3 4 0.3333 0.6667 0.3521 1
O O4 12 0.0195 0.3740 0.0536 1
O O5 12 0.1443 0.5632 0.5418 1
O O6 12 0.1460 0.6959 0.6676 1
O O7 12 0.1958 0.7814 0.5106 1
O O8 12 0.2160 0.5508 0.1139 1
O O9 6 0.2102 0.5598 0.7500 1
O O10 2 0.3333 0.6667 0.2500 1
] | 5.796 | 0.023 | 0.7103 | 0.0295 |
MP | AlTlI4 | data_[Al4Tl4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Tl 1.6200 1.9000 1.3325
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4749]
_cell_length_b [8.1300]
_cell_length_c [16.5417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5175]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlTlI4]
_chemical_formula_sum '[Al4 Tl4 I16]'
_cell_volume [1134.4631]
_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 0.2454 0.1425 0.6400 1
Tl Tl1 4 0.2542 0.0015 0.3625 1
I I2 4 0.0200 0.1554 0.1601 1
I I3 4 0.1408 0.6390 0.0908 1
I I4 4 0.4171 0.1115 0.7752 1
I I5 4 0.4172 0.2406 0.0327 1
] | 3.504 | 0.0 | 0.5855 | 0.0 |
MP | Ca4Bi6O13 | data_[Ca16Bi24O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.0183]
_cell_length_b [14.5769]
_cell_length_c [9.3045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca4Bi6O13]
_chemical_formula_sum '[Ca16 Bi24 O52]'
_cell_volume [1542.7992]
_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
[
Ca Ca0 4 0.1398 0.1236 0.4298 1
Ca Ca1 4 0.1403 0.3766 0.4295 1
Ca Ca2 4 0.4250 0.1239 0.5703 1
Ca Ca3 4 0.4254 0.3768 0.5704 1
Bi Bi4 4 0.1965 0.2499 0.7733 1
Bi Bi5 4 0.3098 0.2502 0.2267 1
Bi Bi6 4 0.4961 0.1358 0.9991 1
Bi Bi7 4 0.4967 0.3642 0.0010 1
Bi Bi8 2 0.2000 0.5000 0.7781 1
Bi Bi9 2 0.2018 0.0000 0.7771 1
Bi Bi10 2 0.3113 0.0000 0.2220 1
Bi Bi11 2 0.3134 0.5000 0.2229 1
O O12 4 0.0682 0.2503 0.5576 1
O O13 4 0.0683 0.1310 0.8212 1
O O14 4 0.0686 0.3664 0.8201 1
O O15 4 0.1577 0.3690 0.1787 1
O O16 4 0.1587 0.1334 0.1799 1
O O17 4 0.2795 0.1231 0.6952 1
O O18 4 0.2804 0.3778 0.6984 1
O O19 4 0.2896 0.2502 0.4425 1
O O20 4 0.4316 0.1222 0.3016 1
O O21 4 0.4318 0.3767 0.3045 1
O O22 2 0.0657 0.5000 0.5641 1
O O23 2 0.0664 0.0000 0.5625 1
O O24 2 0.2841 0.0000 0.4360 1
O O25 2 0.2849 0.5000 0.4375 1
O O26 2 0.4359 0.0000 0.9837 1
O O27 2 0.4439 0.5000 0.0162 1
] | 1.719 | 0.003 | 0.4222 | 0.0058 |
MP | NaMnO3F4 | data_[Na8Mn8O24F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [C2/c]
_cell_length_a [16.6370]
_cell_length_b [6.5632]
_cell_length_c [11.2729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3330]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaMnO3F4]
_chemical_formula_sum '[Na8 Mn8 O24 F32]'
_cell_volume [1187.1087]
_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
[
Na Na0 8 0.0265 0.2552 0.9684 1
Mn Mn1 4 0.0000 0.2430 0.2500 1
Mn Mn2 4 0.2500 0.2500 0.0000 1
O O3 8 0.1153 0.2367 0.2916 1
O O4 8 0.1554 0.1847 0.7925 1
O O5 8 0.1708 0.2485 0.6985 1
F F6 8 0.0010 0.0482 0.3708 1
F F7 8 0.0016 0.4407 0.3683 1
F F8 8 0.1572 0.3159 0.0562 1
F F9 8 0.2412 0.0134 0.5456 1
] | 0.243 | 0.302 | 0.1246 | 0.2098 |
MP | Na2CaP2O7 | data_[Na4Ca2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
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 [5.4667]
_cell_length_b [7.1798]
_cell_length_c [8.9288]
_cell_angle_alpha [69.3939]
_cell_angle_beta [89.1262]
_cell_angle_gamma [88.9021]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2CaP2O7]
_chemical_formula_sum '[Na4 Ca2 P4 O14]'
_cell_volume [327.9587]
_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 0.2343 0.8610 0.5489 1
Na Na1 2 0.2661 0.7892 0.9814 1
Ca Ca2 2 0.2314 0.2473 0.7203 1
P P3 2 0.2476 0.1171 0.1744 1
P P4 2 0.2940 0.4314 0.3095 1
O O5 2 0.0083 0.9480 0.7565 1
O O6 2 0.1596 0.6323 0.2476 1
O O7 2 0.1734 0.2760 0.4549 1
O O8 2 0.2714 0.3514 0.1576 1
O O9 2 0.2769 0.1273 0.0008 1
O O10 2 0.4310 0.5485 0.6698 1
O O11 2 0.4573 0.0033 0.2828 1
] | 4.962 | 0.0 | 0.6712 | 0.0 |
MP | Ta2ReTc | data_[Ta4Re2Tc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Re 1.9000 1.3500 0.7125
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.2004]
_cell_length_b [11.1288]
_cell_length_c [15.8565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ta2ReTc]
_chemical_formula_sum '[Ta4 Re2 Tc2]'
_cell_volume [1623.5296]
_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 4 0.2468 0.0000 0.0000 1
Tc Tc1 2 0.0000 0.0000 0.0000 1
Re Re2 2 0.0000 0.5000 0.5000 1
] | 0.156 | 5.134 | 0.0901 | 0.9805 |
MP | Li2CrFeO4 | data_[Li4Cr2Fe2O8]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.0802]
_cell_length_b [4.0802]
_cell_length_c [8.8451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Li2CrFeO4]
_chemical_formula_sum '[Li4 Cr2 Fe2 O8]'
_cell_volume [147.2527]
_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 0.5000 1
Li Li1 2 0.0000 0.5000 0.7500 1
Cr Cr2 2 0.0000 0.5000 0.2500 1
Fe Fe3 2 0.0000 0.0000 0.0000 1
O O4 4 0.0000 0.0000 0.2307 1
O O5 4 0.0000 0.5000 0.0213 1
] | 1.28 | 0.031 | 0.3617 | 0.0374 |
MP | KH8WN2(OF)3 | data_[K2H16W2N4O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.4473]
_cell_length_b [6.3486]
_cell_length_c [11.3276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [KH8WN2(OF)3]
_chemical_formula_sum '[K2 H16 W2 N4 O6 F6]'
_cell_volume [385.3159]
_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 0.4981 0.2578 0.5005 1
H H1 2 0.1954 0.2171 0.7959 1
H H2 2 0.2117 0.1812 0.6522 1
H H3 2 0.2248 0.4363 0.7188 1
H H4 2 0.4671 0.2545 0.8040 1
H H5 2 0.5619 0.2679 0.1718 1
H H6 2 0.7574 0.0739 0.2790 1
H H7 2 0.7779 0.3313 0.3425 1
H H8 2 0.8666 0.2771 0.2279 1
W W9 2 0.0072 0.2224 0.0037 1
N N10 2 0.2730 0.2712 0.7434 1
N N11 2 0.7425 0.2388 0.2558 1
O O12 2 0.1704 0.3129 0.1931 1
O O13 2 0.1894 0.0074 0.5249 1
O O14 2 0.7642 0.1951 0.8087 1
F F15 2 0.2225 0.4111 0.9734 1
F F16 2 0.7690 0.0705 0.0347 1
F F17 2 0.8006 0.4899 0.4698 1
] | 3.884 | 0.059 | 0.6105 | 0.0618 |
MP | H8AuC2S2N4Cl | data_[H32Au4C8S8N16Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Au 2.5400 1.3500 1.0700
C 2.5500 0.7000 0.3000
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 [C2/c]
_cell_length_a [9.1302]
_cell_length_b [16.0014]
_cell_length_c [7.6240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H8AuC2S2N4Cl]
_chemical_formula_sum '[H32 Au4 C8 S8 N16 Cl4]'
_cell_volume [1048.2394]
_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
[
H H0 8 0.0996 0.4227 0.0469 1
H H1 8 0.1204 0.7192 0.5743 1
H H2 8 0.1966 0.5113 0.7357 1
H H3 8 0.2209 0.2623 0.7483 1
Au Au4 4 0.0000 0.0000 0.0000 1
C C5 8 0.2480 0.1367 0.7289 1
S S6 8 0.0981 0.1334 0.5167 1
N N7 8 0.1755 0.5698 0.6808 1
N N8 8 0.2092 0.2876 0.1983 1
Cl Cl9 4 0.0000 0.3720 0.7500 1
] | 3.323 | 0.028 | 0.5727 | 0.0345 |
MP | Mg(InS2)2 | data_[Mg8In16S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.8960]
_cell_length_b [10.8960]
_cell_length_c [10.8960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Mg(InS2)2]
_chemical_formula_sum '[Mg8 In16 S32]'
_cell_volume [1293.6024]
_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 0.0000 0.0000 0.0000 1
In In1 16 0.1250 0.1250 0.6250 1
S S2 32 0.1179 0.1179 0.3821 1
] | 1.764 | 0.0 | 0.4278 | 0.0 |
MP | CeP2(HO4)2 | data_[Ce4P8H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
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_12_12_1]
_cell_length_a [6.7224]
_cell_length_b [7.0899]
_cell_length_c [15.7705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CeP2(HO4)2]
_chemical_formula_sum '[Ce4 P8 H8 O32]'
_cell_volume [751.6408]
_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 0.1342 0.4282 0.7741 1
P P1 4 0.1113 0.2186 0.5718 1
P P2 4 0.1686 0.0928 0.2669 1
H H3 4 0.1173 0.1366 0.3513 1
H H4 4 0.2099 0.8851 0.0727 1
O O5 4 0.0240 0.5760 0.2843 1
O O6 4 0.0486 0.5820 0.8866 1
O O7 4 0.0591 0.2876 0.4855 1
O O8 4 0.0960 0.2942 0.0264 1
O O9 4 0.1365 0.2287 0.9560 1
O O10 4 0.1426 0.3826 0.6388 1
O O11 4 0.1896 0.7492 0.7319 1
O O12 4 0.1969 0.0866 0.7659 1
] | 0.698 | 0.873 | 0.2538 | 0.4194 |
MP | CuAsPbO5 | data_[Cu4As4Pb4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.0494]
_cell_length_b [8.4731]
_cell_length_c [8.9586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CuAsPbO5]
_chemical_formula_sum '[Cu4 As4 Pb4 O20]'
_cell_volume [459.1905]
_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
[
Cu Cu0 4 0.2472 0.7577 0.0050 1
As As1 4 0.0117 0.1318 0.2056 1
Pb Pb2 4 0.0390 0.6247 0.6631 1
O O3 4 0.0052 0.6474 0.9374 1
O O4 4 0.0103 0.4634 0.3970 1
O O5 4 0.0545 0.2883 0.0868 1
O O6 4 0.2388 0.6509 0.1943 1
O O7 4 0.2481 0.1283 0.3205 1
] | 0.403 | 0.043 | 0.1775 | 0.0483 |
MP | Ti3Mn2Co3O16 | data_[Ti6Mn4Co6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.9539]
_cell_length_b [5.8277]
_cell_length_c [8.8975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4248]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti3Mn2Co3O16]
_chemical_formula_sum '[Ti6 Mn4 Co6 O32]'
_cell_volume [515.9710]
_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 0.0755 0.2478 0.7940 1
Ti Ti1 2 0.1562 0.0000 0.2929 1
Mn Mn2 2 0.1666 0.5000 0.5151 1
Mn Mn3 2 0.3328 0.0000 0.0208 1
Co Co4 4 0.4120 0.2520 0.2924 1
Co Co5 2 0.3277 0.5000 0.7866 1
O O6 4 0.0837 0.2541 0.3963 1
O O7 4 0.2441 0.2881 0.6571 1
O O8 4 0.2623 0.2190 0.1595 1
O O9 4 0.4155 0.2443 0.8997 1
O O10 2 0.0227 0.5000 0.6541 1
O O11 2 0.1721 0.0000 0.8964 1
O O12 2 0.1745 0.5000 0.9002 1
O O13 2 0.3361 0.5000 0.3935 1
O O14 2 0.3395 0.0000 0.3968 1
O O15 2 0.4775 0.0000 0.1687 1
O O16 2 0.4884 0.5000 0.1832 1
O O17 2 0.4927 0.5000 0.6820 1
] | 0.039 | 0.137 | 0.031 | 0.1179 |
MP | AcBrO | data_[Ac2Br2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.3106]
_cell_length_b [4.3106]
_cell_length_c [7.6971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [AcBrO]
_chemical_formula_sum '[Ac2 Br2 O2]'
_cell_volume [143.0234]
_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
[
Ac Ac0 2 0.0000 0.5000 0.8371 1
Br Br1 2 0.0000 0.5000 0.3634 1
O O2 2 0.0000 0.0000 0.0000 1
] | 4.241 | 0.0 | 0.6322 | 0.0 |
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