Database
stringclasses 1
value | Reduced Formula
stringlengths 1
24
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| norm_Bandgap
stringlengths 3
6
|
|---|---|---|---|---|
MP | Gd2Cu(GeO4)2 | data_[Gd8Cu4Ge8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.7373]
_cell_length_b [15.2363]
_cell_length_c [5.1767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.3436]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Gd2Cu(GeO4)2]
_chemical_formula_sum '[Gd8 Cu4 Ge8 O32]'
_cell_volume [655.9382]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0771 0.8792 0.3222 1
Gd Gd1 4 0.0811 0.6202 0.8175 1
Cu Cu2 4 0.3674 0.2929 0.6222 1
Ge Ge3 4 0.3219 0.7898 0.0815 1
Ge Ge4 2 0.3335 0.0000 0.0240 1
Ge Ge5 2 0.3372 0.5000 0.6243 1
O O6 4 0.1408 0.7661 0.0744 1
O O7 4 0.3257 0.6720 0.9279 1
O O8 4 0.3317 0.8287 0.7585 1
O O9 4 0.3343 0.0922 0.2427 1
O O10 4 0.3418 0.4063 0.4189 1
O O11 4 0.4913 0.7588 0.4471 1
O O12 2 0.0023 0.0000 0.0082 1
O O13 2 0.0060 0.5000 0.9903 1
O O14 2 0.1651 0.5000 0.6636 1
O O15 2 0.1656 0.0000 0.6488 1
] | 0.636 | 0.2395 |
MP | V2P2O9 | data_[V16P16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [7.6317]
_cell_length_b [9.7453]
_cell_length_c [16.9800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [V2P2O9]
_chemical_formula_sum '[V16 P16 O72]'
_cell_volume [1262.8597]
_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
[
V V0 4 0.2124 0.0063 0.6782 1
V V1 4 0.2144 0.5008 0.4286 1
V V2 4 0.2153 0.9990 0.3703 1
V V3 4 0.2159 0.5010 0.1199 1
P P4 4 0.1952 0.7937 0.5197 1
P P5 4 0.2005 0.2983 0.2741 1
P P6 4 0.2043 0.2099 0.0189 1
P P7 4 0.2076 0.7072 0.7747 1
O O8 4 0.0002 0.0282 0.8646 1
O O9 4 0.0021 0.5154 0.6155 1
O O10 4 0.0035 0.9712 0.1828 1
O O11 4 0.0037 0.5123 0.9324 1
O O12 4 0.0040 0.6727 0.7743 1
O O13 4 0.0043 0.2102 0.9925 1
O O14 4 0.1973 0.1438 0.4517 1
O O15 4 0.2109 0.8684 0.9536 1
O O16 4 0.2109 0.8571 0.6003 1
O O17 4 0.2172 0.6466 0.2003 1
O O18 4 0.2180 0.1419 0.0984 1
O O19 4 0.2184 0.6516 0.3507 1
O O20 4 0.2249 0.8676 0.7740 1
O O21 4 0.2267 0.3605 0.8489 1
O O22 4 0.2268 0.3595 0.6989 1
O O23 4 0.2275 0.1388 0.2741 1
O O24 4 0.2447 0.3654 0.5248 1
O O25 4 0.2481 0.6390 0.0234 1
] | 1.728 | 0.4234 |
MP | GdTaO4 | data_[Gd4Ta4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.1063]
_cell_length_b [11.2087]
_cell_length_c [5.1291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.3497]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [GdTaO4]
_chemical_formula_sum '[Gd4 Ta4 O16]'
_cell_volume [311.3542]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.3682 0.2500 1
Ta Ta1 4 0.0000 0.1003 0.7500 1
O O2 8 0.1545 0.7922 0.1596 1
O O3 8 0.2407 0.0317 0.2081 1
] | 0.263 | 0.1319 |
MP | LiAgF2 | data_[Li4Ag4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3254]
_cell_length_b [2.9186]
_cell_length_c [5.6909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiAgF2]
_chemical_formula_sum '[Li4 Ag4 F8]'
_cell_volume [204.7180]
_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 0.2161 0.7500 0.6098 1
Ag Ag1 4 0.0272 0.2500 0.2080 1
F F2 4 0.1085 0.2500 0.5946 1
F F3 4 0.1779 0.7500 0.0668 1
] | 1.461 | 0.3882 |
MP | Hf2SN2 | data_[Hf2S1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.5900]
_cell_length_b [3.5900]
_cell_length_c [6.4249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Hf2SN2]
_chemical_formula_sum '[Hf2 S1 N2]'
_cell_volume [71.7114]
_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
[
Hf Hf0 2 0.3333 0.6667 0.2965 1
S S1 1 0.0000 0.0000 0.0000 1
N N2 2 0.3333 0.6667 0.6347 1
] | 0.885 | 0.2932 |
MP | K6U4O15 | data_[K36U24O90]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222]
_cell_length_a [8.9098]
_cell_length_b [12.5019]
_cell_length_c [25.0025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [K6U4O15]
_chemical_formula_sum '[K36 U24 O90]'
_cell_volume [2785.0182]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0088 0.2411 0.2531 1
K K1 4 0.0000 0.0000 0.1198 1
K K2 4 0.0000 0.0000 0.3706 1
K K3 4 0.0000 0.2499 0.0000 1
K K4 4 0.0000 0.2588 0.5000 1
K K5 4 0.0000 0.5000 0.1157 1
K K6 4 0.0000 0.5000 0.3794 1
K K7 4 0.2500 0.2500 0.8749 1
U U8 8 0.2428 0.0010 0.2507 1
U U9 4 0.2432 0.5000 0.5000 1
U U10 4 0.2495 0.0000 0.0000 1
U U11 4 0.2500 0.2500 0.1249 1
U U12 4 0.2500 0.2500 0.6249 1
O O13 8 0.0374 0.2483 0.1276 1
O O14 8 0.0404 0.2500 0.6252 1
O O15 8 0.2387 0.3788 0.1913 1
O O16 8 0.2388 0.3943 0.8018 1
O O17 8 0.2395 0.1052 0.4474 1
O O18 8 0.2396 0.1216 0.5608 1
O O19 8 0.2396 0.3788 0.6887 1
O O20 8 0.2399 0.3936 0.3037 1
O O21 8 0.2496 0.3746 0.0640 1
O O22 8 0.2498 0.3936 0.9458 1
O O23 4 0.0000 0.0000 0.2512 1
O O24 2 0.0000 0.0000 0.0000 1
O O25 2 0.0000 0.5000 0.0000 1
O O26 2 0.0000 0.5000 0.5000 1
] | 1.406 | 0.3804 |
MP | Pd(SeCl3)2 | data_[Pd4Se8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.6480]
_cell_length_b [8.8007]
_cell_length_c [7.7090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0862]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pd(SeCl3)2]
_chemical_formula_sum '[Pd4 Se8 Cl24]'
_cell_volume [1174.9876]
_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
[
Pd Pd0 4 0.0000 0.1626 0.2500 1
Se Se1 8 0.0978 0.1669 0.0656 1
Cl Cl2 8 0.0749 0.1622 0.5348 1
Cl Cl3 8 0.1060 0.4175 0.0438 1
Cl Cl4 8 0.2106 0.1243 0.2324 1
] | 1.7 | 0.4199 |
MP | Ba3La2Cl12 | data_[Ba12La8Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3310]
_cell_length_b [14.7346]
_cell_length_c [15.9390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3La2Cl12]
_chemical_formula_sum '[Ba12 La8 Cl48]'
_cell_volume [2298.0486]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1626 0.3766 0.0799 1
Ba Ba1 4 0.0000 0.1302 0.2500 1
La La2 8 0.1742 0.1250 0.5900 1
Cl Cl3 8 0.0745 0.2202 0.9301 1
Cl Cl4 8 0.0776 0.0180 0.4266 1
Cl Cl5 8 0.0998 0.2567 0.4253 1
Cl Cl6 8 0.1018 0.4897 0.4171 1
Cl Cl7 8 0.2214 0.0158 0.7427 1
Cl Cl8 8 0.2480 0.2543 0.2602 1
] | 3.721 | 0.6001 |
MP | Ba2TaTlO6 | data_[Ba8Ta4Tl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5297]
_cell_length_b [8.5297]
_cell_length_c [8.5297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2TaTlO6]
_chemical_formula_sum '[Ba8 Ta4 Tl4 O24]'
_cell_volume [620.5802]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Ta Ta1 4 0.0000 0.0000 0.0000 1
Tl Tl2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2346 1
] | 2.241 | 0.4806 |
MP | Cs2MnSi5O12 | data_[Cs16Mn8Si40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [13.9022]
_cell_length_b [14.0150]
_cell_length_c [14.0127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Cs2MnSi5O12]
_chemical_formula_sum '[Cs16 Mn8 Si40 O96]'
_cell_volume [2730.2205]
_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
[
Cs Cs0 8 0.1229 0.1097 0.3880 1
Cs Cs1 8 0.1266 0.6359 0.6493 1
Mn Mn2 8 0.1214 0.6641 0.9334 1
Si Si3 8 0.0878 0.6131 0.3640 1
Si Si4 8 0.0950 0.1288 0.6817 1
Si Si5 8 0.1278 0.1677 0.0998 1
Si Si6 8 0.1527 0.0966 0.8918 1
Si Si7 8 0.1682 0.5786 0.1509 1
O O8 8 0.0129 0.6111 0.8511 1
O O9 8 0.0301 0.1290 0.1524 1
O O10 8 0.0969 0.5055 0.4099 1
O O11 8 0.1015 0.1483 0.7983 1
O O12 8 0.1018 0.6313 0.0745 1
O O13 8 0.1190 0.1652 0.9832 1
O O14 8 0.1366 0.6910 0.4311 1
O O15 8 0.1379 0.6143 0.2581 1
O O16 8 0.1492 0.2217 0.6310 1
O O17 8 0.1661 0.0397 0.6500 1
O O18 8 0.2152 0.0997 0.1376 1
O O19 8 0.2338 0.5863 0.8797 1
] | 2.458 | 0.5017 |
MP | WN2 | data_[W1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [2.9309]
_cell_length_b [2.9309]
_cell_length_c [3.9191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [WN2]
_chemical_formula_sum '[W1 N2]'
_cell_volume [29.1549]
_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
[
W W0 1 0.6667 0.3333 0.5000 1
N N1 2 0.0000 0.0000 0.1813 1
] | 1.065 | 0.3264 |
MP | Bi2Pb2Se5 | data_[Bi2Pb2Se5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.2778]
_cell_length_b [4.2778]
_cell_length_c [16.8745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Bi2Pb2Se5]
_chemical_formula_sum '[Bi2 Pb2 Se5]'
_cell_volume [267.4297]
_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
[
Bi Bi0 2 0.0000 0.0000 0.3342 1
Pb Pb1 2 0.3333 0.6667 0.1110 1
Se Se2 2 0.3333 0.6667 0.7790 1
Se Se3 2 0.3333 0.6667 0.4233 1
Se Se4 1 0.0000 0.0000 0.0000 1
] | 0.412 | 0.1802 |
MP | Ho2O3 | data_[Ho2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.7653]
_cell_length_b [3.7653]
_cell_length_c [5.5232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ho2O3]
_chemical_formula_sum '[Ho2 O3]'
_cell_volume [78.3030]
_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
[
Ho Ho0 2 0.0000 0.5000 0.2109 1
O O1 1 0.0000 0.0000 0.0000 1
O O2 1 0.0000 0.0000 0.5000 1
O O3 1 0.5000 0.5000 0.0000 1
] | 1.517 | 0.396 |
MP | Na3InBi2 | data_[Na36In12Bi24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [19.5680]
_cell_length_b [9.6640]
_cell_length_c [13.1620]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3InBi2]
_chemical_formula_sum '[Na36 In12 Bi24]'
_cell_volume [2457.8193]
_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
[
Na Na0 4 0.0500 0.6902 0.5855 1
Na Na1 4 0.0696 0.5725 0.3087 1
Na Na2 4 0.1194 0.1874 0.2660 1
Na Na3 4 0.2183 0.6737 0.9254 1
Na Na4 4 0.2373 0.5689 0.6489 1
Na Na5 4 0.2855 0.1834 0.6099 1
Na Na6 4 0.3880 0.6539 0.2573 1
Na Na7 4 0.4090 0.5737 0.9796 1
Na Na8 4 0.4481 0.1785 0.9283 1
In In9 4 0.0940 0.0669 0.5505 1
In In10 4 0.2514 0.0773 0.8857 1
In In11 4 0.4172 0.0663 0.2163 1
Bi Bi12 4 0.0427 0.6034 0.8544 1
Bi Bi13 4 0.1242 0.1293 0.0036 1
Bi Bi14 4 0.2075 0.6017 0.1890 1
Bi Bi15 4 0.2962 0.1225 0.3464 1
Bi Bi16 4 0.3671 0.5972 0.5149 1
Bi Bi17 4 0.4692 0.1331 0.6697 1
] | 0.108 | 0.0683 |
MP | V7(PO4)6 | data_[V7P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [6.4512]
_cell_length_b [8.2099]
_cell_length_c [9.4134]
_cell_angle_alpha [105.2101]
_cell_angle_beta [108.3656]
_cell_angle_gamma [101.8848]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V7(PO4)6]
_chemical_formula_sum '[V7 P6 O24]'
_cell_volume [433.3296]
_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
[
V V0 2 0.0426 0.7144 0.5201 1
V V1 2 0.2801 0.8072 0.2829 1
V V2 2 0.3910 0.4577 0.1098 1
V V3 1 0.0000 0.0000 0.0000 1
P P4 2 0.0894 0.5926 0.8330 1
P P5 2 0.2241 0.1392 0.7684 1
P P6 2 0.3985 0.2343 0.3718 1
O O7 2 0.0150 0.1837 0.6643 1
O O8 2 0.0615 0.5476 0.6539 1
O O9 2 0.1151 0.7818 0.9216 1
O O10 2 0.1270 0.5360 0.1661 1
O O11 2 0.2031 0.9440 0.7005 1
O O12 2 0.2247 0.1871 0.9406 1
O O13 2 0.2485 0.2769 0.4660 1
O O14 2 0.2765 0.0414 0.2429 1
O O15 2 0.3022 0.5395 0.9145 1
O O16 2 0.3678 0.7634 0.5024 1
O O17 2 0.4512 0.2555 0.7721 1
O O18 2 0.4528 0.3657 0.2925 1
] | 0.047 | 0.0359 |
MP | MgB3O13 | data_[Mg4B12O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4191]
_cell_length_b [13.2179]
_cell_length_c [11.3218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2323]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgB3O13]
_chemical_formula_sum '[Mg4 B12 O52]'
_cell_volume [942.2161]
_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 0.1836 0.6494 0.5690 1
B B1 4 0.2915 0.5355 0.3550 1
B B2 4 0.3594 0.0462 0.2150 1
B B3 4 0.4355 0.1020 0.7745 1
O O4 4 0.0944 0.7185 0.7125 1
O O5 4 0.1509 0.5867 0.4077 1
O O6 4 0.1677 0.5387 0.9524 1
O O7 4 0.1748 0.5042 0.6432 1
O O8 4 0.1820 0.2231 0.0291 1
O O9 4 0.2025 0.7034 0.9666 1
O O10 4 0.2197 0.6144 0.0202 1
O O11 4 0.2532 0.0613 0.8059 1
O O12 4 0.2664 0.1935 0.5306 1
O O13 4 0.2818 0.1244 0.2811 1
O O14 4 0.4553 0.5403 0.7953 1
O O15 4 0.4665 0.6853 0.6738 1
O O16 4 0.4874 0.5811 0.3581 1
] | 0.197 | 0.107 |
MP | AsH18N3O7 | data_[As4H72N12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
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 [P2_1/c]
_cell_length_a [6.7907]
_cell_length_b [6.3662]
_cell_length_c [23.1328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0623]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsH18N3O7]
_chemical_formula_sum '[As4 H72 N12 O28]'
_cell_volume [997.5319]
_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
[
As As0 4 0.2095 0.1400 0.8430 1
H H1 4 0.0197 0.0300 0.6578 1
H H2 4 0.0907 0.2116 0.1615 1
H H3 4 0.1315 0.2244 0.5101 1
H H4 4 0.1679 0.6514 0.4391 1
H H5 4 0.1708 0.6176 0.6036 1
H H6 4 0.1725 0.7009 0.5060 1
H H7 4 0.1965 0.1111 0.7102 1
H H8 4 0.1984 0.6111 0.7153 1
H H9 4 0.2304 0.0235 0.4756 1
H H10 4 0.2553 0.1086 0.6401 1
H H11 4 0.2809 0.5391 0.7845 1
H H12 4 0.3036 0.7049 0.2631 1
H H13 4 0.3041 0.2240 0.9612 1
H H14 4 0.3675 0.1585 0.5284 1
H H15 4 0.3946 0.6063 0.5841 1
H H16 4 0.4071 0.5494 0.8828 1
H H17 4 0.4409 0.7071 0.3959 1
H H18 4 0.4489 0.6064 0.7349 1
N N19 4 0.1406 0.1317 0.6670 1
N N20 4 0.2621 0.1714 0.4933 1
N N21 4 0.3079 0.6371 0.7493 1
O O22 4 0.0312 0.5527 0.6578 1
O O23 4 0.1142 0.7495 0.9671 1
O O24 4 0.2143 0.0902 0.3478 1
O O25 4 0.2596 0.6540 0.5722 1
O O26 4 0.3087 0.0583 0.7801 1
O O27 4 0.3399 0.0356 0.9035 1
O O28 4 0.4912 0.1525 0.6017 1
] | 4.173 | 0.6282 |
MP | H6OF4 | data_[H12O2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [5.5552]
_cell_length_b [6.6294]
_cell_length_c [6.9898]
_cell_angle_alpha [104.3480]
_cell_angle_beta [109.5226]
_cell_angle_gamma [110.0957]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6OF4]
_chemical_formula_sum '[H12 O2 F8]'
_cell_volume [207.8462]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0915 0.2043 0.3886 1
H H1 2 0.1096 0.6931 0.3850 1
H H2 2 0.2803 0.2451 0.1662 1
H H3 2 0.3797 0.8149 0.2374 1
H H4 2 0.3973 0.5281 0.7595 1
H H5 2 0.4471 0.2327 0.0047 1
O O6 2 0.4100 0.3381 0.1111 1
F F7 2 0.0803 0.1144 0.2424 1
F F8 2 0.1162 0.3274 0.5873 1
F F9 2 0.2865 0.6974 0.3609 1
F F10 2 0.4578 0.8928 0.1503 1
] | 7.399 | 0.7725 |
MP | SnH6Cl2O11 | data_[Sn2H12Cl4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [7.2660]
_cell_length_b [7.2660]
_cell_length_c [9.9842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [SnH6Cl2O11]
_chemical_formula_sum '[Sn2 H12 Cl4 O22]'
_cell_volume [456.4927]
_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
[
Sn Sn0 2 0.0000 0.0000 0.0239 1
H H1 6 0.0481 0.2966 0.7246 1
H H2 6 0.1809 0.7831 0.1618 1
Cl Cl3 2 0.3333 0.6667 0.4795 1
Cl Cl4 2 0.3333 0.6667 0.9072 1
O O5 6 0.0777 0.8277 0.1858 1
O O6 6 0.1598 0.6954 0.5294 1
O O7 6 0.1933 0.7431 0.8603 1
O O8 2 0.3333 0.6667 0.0559 1
O O9 2 0.3333 0.6667 0.3335 1
] | 4.311 | 0.6362 |
MP | TlBi(WO4)2 | data_[Tl4Bi4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.0118]
_cell_length_b [10.9362]
_cell_length_c [7.5514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.0708]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlBi(WO4)2]
_chemical_formula_sum '[Tl4 Bi4 W8 O32]'
_cell_volume [695.9065]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.2045 0.7500 1
Bi Bi1 4 0.0000 0.2182 0.2500 1
W W2 8 0.1923 0.4951 0.2197 1
O O3 8 0.0200 0.3936 0.4709 1
O O4 8 0.1314 0.0813 0.1871 1
O O5 8 0.1875 0.4358 0.9421 1
O O6 8 0.2233 0.1554 0.6316 1
] | 2.789 | 0.531 |
MP | NiAg2Sn3S8 | data_[Ni1Ag2Sn3S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1198]
_cell_length_b [7.7461]
_cell_length_c [7.9569]
_cell_angle_alpha [94.2147]
_cell_angle_beta [109.8786]
_cell_angle_gamma [116.5992]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiAg2Sn3S8]
_chemical_formula_sum '[Ni1 Ag2 Sn3 S8]'
_cell_volume [355.4549]
_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 0.5000 0.0000 0.0000 1
Ag Ag1 1 0.0000 0.5000 0.0000 1
Ag Ag2 1 0.5000 0.0000 0.5000 1
Sn Sn3 2 0.2562 0.4504 0.5843 1
Sn Sn4 1 0.0000 0.0000 0.0000 1
S S5 2 0.1443 0.6521 0.3674 1
S S6 2 0.2681 0.1852 0.3202 1
S S7 2 0.3077 0.1310 0.8468 1
S S8 2 0.3636 0.6802 0.9442 1
] | 0.303 | 0.1458 |
MP | Lu11(Ni10C)6 | data_[Lu22Ni120C12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ni 1.9100 1.3500 0.7400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [12.3386]
_cell_length_b [12.3386]
_cell_length_c [12.3386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Lu11(Ni10C)6]
_chemical_formula_sum '[Lu22 Ni120 C12]'
_cell_volume [1878.4232]
_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
[
Lu Lu0 16 0.1684 0.1684 0.1684 1
Lu Lu1 6 0.0000 0.0000 0.5000 1
Ni Ni2 48 0.0000 0.1486 0.3172 1
Ni Ni3 48 0.0934 0.3260 0.3260 1
Ni Ni4 12 0.0000 0.0000 0.1446 1
Ni Ni5 12 0.0000 0.2500 0.5000 1
C C6 12 0.0000 0.0000 0.2938 1
] | 0.026 | 0.0225 |
MP | BaSO3 | data_[Ba2S2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7167]
_cell_length_b [5.5726]
_cell_length_c [6.7978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BaSO3]
_chemical_formula_sum '[Ba2 S2 O6]'
_cell_volume [171.0620]
_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 0.3446 0.2500 0.7261 1
S S1 2 0.0735 0.2500 0.1762 1
O O2 4 0.1768 0.0307 0.3189 1
O O3 2 0.2687 0.7500 0.8709 1
] | 4.426 | 0.6427 |
MP | Mn5Ni(PO4)6 | data_[Mn15Ni3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.5637]
_cell_length_b [8.5637]
_cell_length_c [21.0554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Mn5Ni(PO4)6]
_chemical_formula_sum '[Mn15 Ni3 P18 O72]'
_cell_volume [1337.2624]
_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
[
Mn Mn0 3 0.0000 0.0000 0.0035 1
Mn Mn1 3 0.0000 0.0000 0.3563 1
Mn Mn2 3 0.0000 0.0000 0.5008 1
Mn Mn3 3 0.0000 0.0000 0.6431 1
Mn Mn4 3 0.0000 0.0000 0.8569 1
Ni Ni5 3 0.0000 0.0000 0.1429 1
P P6 9 0.0436 0.3760 0.9166 1
P P7 9 0.0451 0.6669 0.4154 1
O O8 9 0.0017 0.8124 0.6881 1
O O9 9 0.0073 0.2053 0.1890 1
O O10 9 0.0200 0.1813 0.9227 1
O O11 9 0.0293 0.8430 0.4202 1
O O12 9 0.1435 0.4674 0.9787 1
O O13 9 0.1435 0.6749 0.4776 1
O O14 9 0.1652 0.6880 0.7428 1
O O15 9 0.1712 0.4856 0.2480 1
] | 0.178 | 0.0993 |
MP | NaSb5O8 | data_[Na2Sb10O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3757]
_cell_length_b [7.5365]
_cell_length_c [9.8389]
_cell_angle_alpha [74.6438]
_cell_angle_beta [73.9319]
_cell_angle_gamma [86.3608]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaSb5O8]
_chemical_formula_sum '[Na2 Sb10 O16]'
_cell_volume [506.7608]
_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 0.2559 0.5610 0.0327 1
Sb Sb1 2 0.0218 0.3113 0.6613 1
Sb Sb2 2 0.1020 0.7619 0.6710 1
Sb Sb3 2 0.2570 0.0549 0.0302 1
Sb Sb4 2 0.4626 0.5988 0.3343 1
Sb Sb5 2 0.4634 0.1789 0.2775 1
O O6 2 0.0609 0.4901 0.7695 1
O O7 2 0.1459 0.1891 0.1957 1
O O8 2 0.1777 0.5425 0.4260 1
O O9 2 0.1908 0.8031 0.1611 1
O O10 2 0.2472 0.8158 0.7981 1
O O11 2 0.4514 0.6420 0.5582 1
O O12 2 0.4600 0.4455 0.1821 1
O O13 2 0.4939 0.1023 0.0839 1
] | 2.677 | 0.5214 |
MP | Ca(NO3)2 | data_[Ca4N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [7.8211]
_cell_length_b [7.8211]
_cell_length_c [7.8211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Ca(NO3)2]
_chemical_formula_sum '[Ca4 N8 O24]'
_cell_volume [478.4209]
_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 0.0000 0.0000 0.0000 1
N N1 8 0.1631 0.6631 0.8369 1
O O2 24 0.0347 0.7460 0.2989 1
] | 3.64 | 0.5947 |
MP | Sb2Os(OF7)2 | data_[Sb4Os2O4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Os 2.2000 1.3000 0.6730
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 [7.7319]
_cell_length_b [9.0392]
_cell_length_c [10.4510]
_cell_angle_alpha [97.4841]
_cell_angle_beta [111.2364]
_cell_angle_gamma [110.6220]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sb2Os(OF7)2]
_chemical_formula_sum '[Sb4 Os2 O4 F28]'
_cell_volume [608.7320]
_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
[
Sb Sb0 2 0.0927 0.8013 0.1358 1
Sb Sb1 2 0.4450 0.3464 0.6809 1
Os Os2 2 0.1772 0.7624 0.7517 1
O O3 2 0.0010 0.4377 0.3006 1
O O4 2 0.2336 0.7730 0.6104 1
F F5 2 0.0226 0.1600 0.2964 1
F F6 2 0.0878 0.8217 0.3165 1
F F7 2 0.0970 0.4242 0.9357 1
F F8 2 0.1094 0.1244 0.9457 1
F F9 2 0.1260 0.7713 0.9534 1
F F10 2 0.2297 0.4074 0.5862 1
F F11 2 0.2713 0.1153 0.6115 1
F F12 2 0.3138 0.7189 0.2079 1
F F13 2 0.3146 0.0138 0.2032 1
F F14 2 0.3492 0.4314 0.2392 1
F F15 2 0.3520 0.9831 0.8662 1
F F16 2 0.3886 0.7187 0.8662 1
F F17 2 0.4083 0.3588 0.8505 1
F F18 2 0.4837 0.6765 0.4737 1
] | 1.386 | 0.3775 |
MP | Cs2RbCeCl6 | data_[Cs8Rb4Ce4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Ce 1.1200 1.8500 1.0800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.7917]
_cell_length_b [11.7917]
_cell_length_c [11.7917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbCeCl6]
_chemical_formula_sum '[Cs8 Rb4 Ce4 Cl24]'
_cell_volume [1639.5874]
_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
Rb Rb1 4 0.0000 0.0000 0.5000 1
Ce Ce2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2332 1
] | 4.12 | 0.625 |
MP | Sr3Nb2CuO9 | data_[Sr6Nb4Cu2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2270]
_cell_length_b [5.6096]
_cell_length_c [7.1001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2063]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr3Nb2CuO9]
_chemical_formula_sum '[Sr6 Nb4 Cu2 O18]'
_cell_volume [406.2301]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1671 0.0000 0.3266 1
Sr Sr1 2 0.0000 0.5000 0.0000 1
Nb Nb2 4 0.1560 0.0000 0.8191 1
Cu Cu3 2 0.0000 0.5000 0.5000 1
O O4 8 0.0574 0.2555 0.6863 1
O O5 4 0.2063 0.5000 0.3495 1
O O6 4 0.2500 0.2500 0.0000 1
O O7 2 0.0000 0.0000 0.0000 1
] | 0.228 | 0.119 |
MP | Tb2SeO2 | data_[Tb4Se2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8536]
_cell_length_b [3.8536]
_cell_length_c [12.2154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Tb2SeO2]
_chemical_formula_sum '[Tb4 Se2 O4]'
_cell_volume [181.4056]
_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
[
Tb Tb0 4 0.0000 0.0000 0.3438 1
Se Se1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.5000 0.2500 1
] | 1.823 | 0.4349 |
MP | ZnSeO4 | data_[Zn2Se2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.1732]
_cell_length_b [4.9233]
_cell_length_c [4.8704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [ZnSeO4]
_chemical_formula_sum '[Zn2 Se2 O8]'
_cell_volume [148.0257]
_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 0.9017 0.0274 1
Se Se1 2 0.0000 0.3418 0.4781 1
O O2 4 0.2125 0.1752 0.3325 1
O O3 2 0.0000 0.3025 0.8165 1
O O4 2 0.0000 0.6651 0.3850 1
] | 2.065 | 0.4622 |
MP | Fe(CoO2)2 | data_[Fe4Co8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.0020]
_cell_length_b [6.0173]
_cell_length_c [8.3004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Fe(CoO2)2]
_chemical_formula_sum '[Fe4 Co8 O16]'
_cell_volume [299.7794]
_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 0.0000 0.0000 0.0000 1
Co Co1 4 0.0000 0.2500 0.6216 1
Co Co2 4 0.2500 0.2500 0.2500 1
O O3 8 0.0000 0.0189 0.2413 1
O O4 8 0.2315 0.2500 0.0153 1
] | 0.271 | 0.1347 |
MP | HfZrO4 | data_[Hf16Zr16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.2296]
_cell_length_b [10.2296]
_cell_length_c [10.2296]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [HfZrO4]
_chemical_formula_sum '[Hf16 Zr16 O64]'
_cell_volume [1070.4739]
_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
[
Hf Hf0 12 0.1238 0.3744 0.3739 1
Hf Hf1 4 0.1246 0.1246 0.1246 1
Zr Zr2 12 0.1236 0.1261 0.6252 1
Zr Zr3 4 0.1251 0.8749 0.3749 1
O O4 12 0.0003 0.9956 0.2505 1
O O5 12 0.0006 0.5015 0.7449 1
O O6 12 0.0013 0.7513 0.7493 1
O O7 12 0.0035 0.2449 0.2506 1
O O8 4 0.0023 0.5023 0.9977 1
O O9 4 0.0024 0.0024 0.0024 1
O O10 4 0.2485 0.7485 0.7515 1
O O11 4 0.2488 0.7512 0.2512 1
] | 3.285 | 0.5699 |
MP | NaAl3Tl2(SiO4)3 | data_[Na4Al12Tl8Si12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Tl 1.6200 1.9000 1.3325
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [12.5509]
_cell_length_b [12.5509]
_cell_length_c [12.4200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [NaAl3Tl2(SiO4)3]
_chemical_formula_sum '[Na4 Al12 Tl8 Si12 O48]'
_cell_volume [1956.4702]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.3915 0.5681 1
Al Al1 4 0.0000 0.1808 0.6307 1
Al Al2 4 0.0000 0.3715 0.1829 1
Al Al3 4 0.0000 0.3751 0.8209 1
Tl Tl4 4 0.2447 0.2447 0.7454 1
Tl Tl5 4 0.2509 0.2509 0.2468 1
Si Si6 8 0.1892 0.3737 0.0026 1
Si Si7 4 0.0000 0.1814 0.3744 1
O O8 8 0.1195 0.3498 0.8951 1
O O9 8 0.1208 0.3433 0.1107 1
O O10 4 0.0000 0.2322 0.4945 1
O O11 4 0.0000 0.2755 0.2866 1
O O12 4 0.0000 0.2938 0.7094 1
O O13 4 0.1070 0.1070 0.3561 1
O O14 4 0.1187 0.1187 0.6544 1
O O15 4 0.2266 0.5000 0.0060 1
O O16 4 0.2997 0.2997 0.0028 1
O O17 2 0.0000 0.5000 0.2319 1
O O18 2 0.0000 0.5000 0.7568 1
] | 2.925 | 0.5422 |
MP | Sr3Ga4O9 | data_[Sr6Ga8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8247]
_cell_length_b [8.1362]
_cell_length_c [9.8352]
_cell_angle_alpha [84.9281]
_cell_angle_beta [72.5402]
_cell_angle_gamma [74.3777]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr3Ga4O9]
_chemical_formula_sum '[Sr6 Ga8 O18]'
_cell_volume [501.6907]
_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 0.0581 0.0524 0.6892 1
Sr Sr1 2 0.1853 0.5681 0.6764 1
Sr Sr2 2 0.3121 0.2129 0.9592 1
Ga Ga3 2 0.2514 0.7474 0.9429 1
Ga Ga4 2 0.3349 0.5523 0.2344 1
Ga Ga5 2 0.3905 0.1719 0.3010 1
Ga Ga6 2 0.4392 0.8062 0.4189 1
O O7 2 0.0194 0.8154 0.8759 1
O O8 2 0.2039 0.3748 0.2667 1
O O9 2 0.2136 0.7402 0.1384 1
O O10 2 0.2418 0.0162 0.3981 1
O O11 2 0.2913 0.2423 0.7023 1
O O12 2 0.2993 0.6381 0.4129 1
O O13 2 0.3766 0.5200 0.8698 1
O O14 2 0.4079 0.8023 0.6147 1
O O15 2 0.4389 0.8948 0.8857 1
] | 2.895 | 0.5398 |
MP | MnFeO3 | data_[Mn8Fe8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P1]
_cell_length_a [8.2433]
_cell_length_b [8.2616]
_cell_length_c [8.2670]
_cell_angle_alpha [109.3493]
_cell_angle_beta [108.5835]
_cell_angle_gamma [109.5241]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnFeO3]
_chemical_formula_sum '[Mn8 Fe8 O24]'
_cell_volume [438.4171]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0070 0.0050 0.5036 1
Mn Mn1 1 0.0305 0.2804 0.2508 1
Mn Mn2 1 0.2508 0.0313 0.2795 1
Mn Mn3 1 0.2796 0.7467 0.5330 1
Mn Mn4 1 0.4969 0.9980 0.9987 1
Mn Mn5 1 0.4997 0.5006 0.4927 1
Mn Mn6 1 0.7423 0.4658 0.2094 1
Mn Mn7 1 0.7802 0.7500 0.0304 1
Fe Fe8 1 0.2077 0.2495 0.9578 1
Fe Fe9 1 0.2528 0.5413 0.7940 1
Fe Fe10 1 0.4645 0.2111 0.7492 1
Fe Fe11 1 0.5400 0.7866 0.2505 1
Fe Fe12 1 0.7130 0.2529 0.4623 1
Fe Fe13 1 0.7492 0.9602 0.7094 1
Fe Fe14 1 0.9656 0.7165 0.7545 1
Fe Fe15 1 0.9990 0.4965 0.0020 1
O O16 1 0.0140 0.0565 0.2911 1
O O17 1 0.0450 0.7768 0.0490 1
O O18 1 0.0545 0.5408 0.2760 1
O O19 1 0.2250 0.9457 0.4979 1
O O20 1 0.2340 0.2861 0.7375 1
O O21 1 0.2349 0.7880 0.8030 1
O O22 1 0.2535 0.2748 0.2159 1
O O23 1 0.2760 0.5495 0.0521 1
O O24 1 0.2881 0.5199 0.5633 1
O O25 1 0.4400 0.2051 0.0051 1
O O26 1 0.4539 0.9923 0.2232 1
O O27 1 0.4947 0.2729 0.5242 1
O O28 1 0.5163 0.7233 0.4537 1
O O29 1 0.5394 0.9786 0.7760 1
O O30 1 0.5479 0.7801 0.0000 1
O O31 1 0.7324 0.4472 0.9623 1
O O32 1 0.7411 0.5115 0.4582 1
O O33 1 0.7420 0.7425 0.7858 1
O O34 1 0.7570 0.7184 0.2539 1
O O35 1 0.7642 0.2221 0.2213 1
O O36 1 0.7693 0.0473 0.4977 1
O O37 1 0.9430 0.2208 0.9352 1
O O38 1 0.9551 0.4571 0.7251 1
O O39 1 0.9995 0.9505 0.7146 1
] | 0.002 | 0.0029 |
MP | Sr3InNiO6 | data_[Sr12In4Ni4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2487]
_cell_length_b [9.7315]
_cell_length_c [6.8834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr3InNiO6]
_chemical_formula_sum '[Sr12 In4 Ni4 O24]'
_cell_volume [618.8549]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1855 0.4332 0.8813 1
Sr Sr1 4 0.0000 0.1187 0.7500 1
In In2 4 0.0000 0.2532 0.2500 1
Ni Ni3 4 0.2500 0.2500 0.5000 1
O O4 8 0.0670 0.3475 0.5455 1
O O5 8 0.1259 0.0889 0.4125 1
O O6 8 0.2226 0.3193 0.2076 1
] | 1.35 | 0.3722 |
MP | BaFe2(PO4)2 | data_[Ba2Fe4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
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 [4.9438]
_cell_length_b [4.9463]
_cell_length_c [16.1916]
_cell_angle_alpha [81.4869]
_cell_angle_beta [81.7283]
_cell_angle_gamma [60.0247]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaFe2(PO4)2]
_chemical_formula_sum '[Ba2 Fe4 P4 O16]'
_cell_volume [338.0755]
_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 0.2438 0.2601 0.2500 1
Fe Fe1 2 0.1550 0.1720 0.5049 1
Fe Fe2 2 0.3289 0.3341 0.9949 1
P P3 2 0.0425 0.0302 0.8882 1
P P4 2 0.4643 0.4562 0.6118 1
O O5 2 0.0215 0.3264 0.9198 1
O O6 2 0.0736 0.0592 0.7924 1
O O7 2 0.1672 0.7619 0.5800 1
O O8 2 0.2313 0.5205 0.4196 1
O O9 2 0.2610 0.9940 0.0796 1
O O10 2 0.3375 0.7274 0.9211 1
O O11 2 0.4348 0.4204 0.7075 1
O O12 2 0.4874 0.1634 0.5780 1
] | 3.605 | 0.5924 |
MP | BePH4NO4 | data_[Be4P4H16N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
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 [Pna2_1]
_cell_length_a [8.7742]
_cell_length_b [8.7022]
_cell_length_c [4.9835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [BePH4NO4]
_chemical_formula_sum '[Be4 P4 H16 N4 O16]'
_cell_volume [380.5186]
_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
[
Be Be0 4 0.1741 0.9067 0.6611 1
P P1 4 0.1845 0.0857 0.1609 1
H H2 4 0.0080 0.7893 0.0325 1
H H3 4 0.0124 0.7202 0.3462 1
H H4 4 0.0986 0.3651 0.6039 1
H H5 4 0.0988 0.6243 0.0898 1
N N6 4 0.0043 0.6904 0.1465 1
O O7 4 0.0108 0.1094 0.1547 1
O O8 4 0.2331 0.9566 0.9621 1
O O9 4 0.2365 0.0360 0.4471 1
O O10 4 0.2368 0.7366 0.5835 1
] | 5.083 | 0.6773 |
MP | NbVO4 | data_[Nb4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [5.5886]
_cell_length_b [5.6242]
_cell_length_c [9.8519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [NbVO4]
_chemical_formula_sum '[Nb4 V4 O16]'
_cell_volume [309.6556]
_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
[
Nb Nb0 4 0.0000 0.2314 0.7500 1
V V1 4 0.2424 0.5000 0.5000 1
O O2 8 0.0046 0.2453 0.5458 1
O O3 8 0.2457 0.4995 0.2865 1
] | 0.647 | 0.2421 |
MP | RbMgAs(H6O5)2 | data_[Rb2Mg2As2H24O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.0803]
_cell_length_b [6.2583]
_cell_length_c [11.5219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [RbMgAs(H6O5)2]
_chemical_formula_sum '[Rb2 Mg2 As2 H24 O20]'
_cell_volume [510.5351]
_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
[
Rb Rb0 2 0.0000 0.6435 0.2619 1
Mg Mg1 2 0.0000 0.6130 0.6123 1
As As2 2 0.0000 0.0227 0.9813 1
H H3 4 0.1144 0.9894 0.4934 1
H H4 4 0.1798 0.4073 0.9668 1
H H5 4 0.1804 0.1907 0.1843 1
H H6 4 0.1999 0.7874 0.8011 1
H H7 4 0.2411 0.3548 0.4808 1
H H8 2 0.0000 0.1667 0.6486 1
H H9 2 0.0000 0.2799 0.7757 1
O O10 4 0.2011 0.8908 0.9360 1
O O11 4 0.2078 0.5084 0.4952 1
O O12 4 0.2192 0.7196 0.7230 1
O O13 2 0.0000 0.0505 0.1297 1
O O14 2 0.0000 0.2732 0.9168 1
O O15 2 0.0000 0.3052 0.6890 1
O O16 2 0.0000 0.9268 0.5335 1
] | 4.437 | 0.6434 |
MP | Rb4SnS4 | data_[Rb32Sn8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [13.6754]
_cell_length_b [13.6754]
_cell_length_c [13.6754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Rb4SnS4]
_chemical_formula_sum '[Rb32 Sn8 S32]'
_cell_volume [2557.5185]
_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
[
Rb Rb0 24 0.0841 0.1366 0.6526 1
Rb Rb1 8 0.1540 0.1540 0.1540 1
Sn Sn2 6 0.0000 0.5000 0.2500 1
Sn Sn3 2 0.0000 0.0000 0.0000 1
S S4 24 0.0981 0.3883 0.6535 1
S S5 8 0.1021 0.1021 0.8979 1
] | 2.417 | 0.4978 |
MP | NaTa4Bi5O18 | data_[Na2Ta8Bi10O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ta 1.5000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.5032]
_cell_length_b [25.3248]
_cell_length_c [5.5503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0354]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NaTa4Bi5O18]
_chemical_formula_sum '[Na2 Ta8 Bi10 O36]'
_cell_volume [773.5331]
_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 0.2522 0.0000 0.5113 1
Ta Ta1 4 0.2517 0.4161 0.5374 1
Ta Ta2 4 0.2523 0.9166 0.0442 1
Bi Bi3 4 0.2205 0.3005 0.9889 1
Bi Bi4 4 0.2782 0.1996 0.4891 1
Bi Bi5 2 0.2645 0.5000 0.9880 1
O O6 4 0.0092 0.2490 0.2587 1
O O7 4 0.0383 0.4338 0.2684 1
O O8 4 0.0448 0.0877 0.3492 1
O O9 4 0.1799 0.3431 0.5558 1
O O10 4 0.3176 0.1569 0.0533 1
O O11 4 0.4477 0.4143 0.8552 1
O O12 4 0.4667 0.0657 0.7756 1
O O13 4 0.4905 0.2511 0.7586 1
O O14 2 0.1733 0.0000 0.0671 1
O O15 2 0.3146 0.5000 0.5837 1
] | 2.931 | 0.5427 |
MP | VNi3(PO4)4 | data_[V1Ni3P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.8237]
_cell_length_b [5.7975]
_cell_length_c [9.9110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9417]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [VNi3(PO4)4]
_chemical_formula_sum '[V1 Ni3 P4 O16]'
_cell_volume [277.1260]
_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
[
V V0 1 0.0281 0.5000 0.7247 1
Ni Ni1 1 0.4620 0.5000 0.2325 1
Ni Ni2 1 0.5386 0.0000 0.7730 1
Ni Ni3 1 0.9692 0.0000 0.2720 1
P P4 1 0.0644 0.0000 0.5907 1
P P5 1 0.4045 0.0000 0.0971 1
P P6 1 0.6067 0.5000 0.9053 1
P P7 1 0.9203 0.5000 0.4005 1
O O8 2 0.2040 0.2114 0.6755 1
O O9 2 0.2597 0.2069 0.1690 1
O O10 2 0.7597 0.3007 0.8251 1
O O11 2 0.7647 0.2923 0.3370 1
O O12 1 0.1736 0.0000 0.4499 1
O O13 1 0.2303 0.5000 0.3972 1
O O14 1 0.2934 0.5000 0.8656 1
O O15 1 0.3416 0.0000 0.9449 1
O O16 1 0.6588 0.5000 0.0527 1
O O17 1 0.7216 0.0000 0.1117 1
O O18 1 0.7548 0.0000 0.6061 1
O O19 1 0.8557 0.5000 0.5628 1
] | 0.015 | 0.0146 |
MP | LiVP2H5O9 | data_[Li4V4P8H20O36]
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
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 [Pna2_1]
_cell_length_a [15.1398]
_cell_length_b [6.4592]
_cell_length_c [7.8691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiVP2H5O9]
_chemical_formula_sum '[Li4 V4 P8 H20 O36]'
_cell_volume [769.5294]
_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 0.0302 0.2279 0.7615 1
V V1 4 0.1909 0.9384 0.2494 1
P P2 4 0.1318 0.6331 0.9374 1
P P3 4 0.1327 0.6424 0.5655 1
H H4 4 0.0071 0.4935 0.5049 1
H H5 4 0.0949 0.2839 0.1454 1
H H6 4 0.0965 0.2848 0.3489 1
H H7 4 0.2251 0.1043 0.8522 1
H H8 4 0.2255 0.1058 0.6447 1
O O9 4 0.0713 0.4375 0.9446 1
O O10 4 0.0716 0.4416 0.5531 1
O O11 4 0.0990 0.1960 0.2475 1
O O12 4 0.1014 0.7999 0.4363 1
O O13 4 0.1019 0.7923 0.0673 1
O O14 4 0.1124 0.7395 0.7513 1
O O15 4 0.2089 0.1841 0.7487 1
O O16 4 0.2288 0.5798 0.5558 1
O O17 4 0.2295 0.5781 0.9442 1
] | 2.542 | 0.5094 |
MP | K2RuNCl5O | data_[K8Ru4N4Cl20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ru 2.2000 1.3000 0.6610
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 [P2_12_12_1]
_cell_length_a [7.0591]
_cell_length_b [10.5847]
_cell_length_c [13.6414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [K2RuNCl5O]
_chemical_formula_sum '[K8 Ru4 N4 Cl20 O4]'
_cell_volume [1019.2662]
_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 0.1453 0.2503 0.8956 1
K K1 4 0.1462 0.7498 0.8972 1
Ru Ru2 4 0.1711 0.0017 0.1420 1
N N3 4 0.0112 0.0027 0.2392 1
Cl Cl4 4 0.0514 0.9979 0.7449 1
Cl Cl5 4 0.0895 0.5006 0.4723 1
Cl Cl6 4 0.1235 0.9988 0.5035 1
Cl Cl7 4 0.1823 0.2284 0.1354 1
Cl Cl8 4 0.1835 0.7752 0.1365 1
O O9 4 0.1050 0.5040 0.2001 1
] | 1.764 | 0.4278 |
MP | Zr2Ag3F14 | data_[Zr4Ag6F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.5280]
_cell_length_b [6.8399]
_cell_length_c [9.3420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2Ag3F14]
_chemical_formula_sum '[Zr4 Ag6 F28]'
_cell_volume [608.7193]
_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
[
Zr Zr0 4 0.0911 0.0000 0.2144 1
Ag Ag1 4 0.1882 0.5000 0.3975 1
Ag Ag2 2 0.0000 0.5000 0.0000 1
F F3 8 0.0627 0.2955 0.1598 1
F F4 8 0.1727 0.1792 0.3837 1
F F5 4 0.1095 0.0000 0.7043 1
F F6 4 0.2252 0.5000 0.8798 1
F F7 2 0.0000 0.0000 0.0000 1
F F8 2 0.0000 0.5000 0.5000 1
] | 0.206 | 0.1105 |
MP | CsH3O2 | data_[Cs4H12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.3887]
_cell_length_b [4.3887]
_cell_length_c [14.3775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [CsH3O2]
_chemical_formula_sum '[Cs4 H12 O8]'
_cell_volume [276.9156]
_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 0.0000 0.0000 0.0000 1
H H1 8 0.0000 0.2500 0.6250 1
H H2 4 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.0000 0.4144 1
] | 4.71 | 0.6582 |
MP | KYP2O7 | data_[K4Y4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7009]
_cell_length_b [11.0814]
_cell_length_c [8.7163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KYP2O7]
_chemical_formula_sum '[K4 Y4 P8 O28]'
_cell_volume [711.4902]
_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 0.1812 0.6782 0.0707 1
Y Y1 4 0.2311 0.0953 0.2487 1
P P2 4 0.1286 0.1030 0.8082 1
P P3 4 0.4449 0.1433 0.6903 1
O O4 4 0.0134 0.0016 0.7076 1
O O5 4 0.0684 0.2279 0.7348 1
O O6 4 0.1326 0.0963 0.9831 1
O O7 4 0.3357 0.0789 0.8040 1
O O8 4 0.3394 0.1130 0.5175 1
O O9 4 0.3663 0.5858 0.7568 1
O O10 4 0.4569 0.2217 0.2304 1
] | 5.065 | 0.6764 |
MP | Al2ZnS4 | data_[Al4Zn2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.6961]
_cell_length_b [3.6961]
_cell_length_c [23.8058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Al2ZnS4]
_chemical_formula_sum '[Al4 Zn2 S8]'
_cell_volume [281.6490]
_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
[
Al Al0 2 0.3333 0.6667 0.4020 1
Al Al1 2 0.3333 0.6667 0.7481 1
Zn Zn2 2 0.0000 0.0000 0.0921 1
S S3 2 0.0000 0.0000 0.2002 1
S S4 2 0.0000 0.0000 0.4388 1
S S5 2 0.3333 0.6667 0.3069 1
S S6 2 0.3333 0.6667 0.5614 1
] | 0.412 | 0.1802 |
MP | LiFe(SO4)2 | data_[Li8Fe8S16O64]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [9.2420]
_cell_length_b [9.0758]
_cell_length_c [13.7790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3185]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiFe(SO4)2]
_chemical_formula_sum '[Li8 Fe8 S16 O64]'
_cell_volume [1155.7374]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0416 0.4781 0.3736 1
Li Li1 2 0.2309 0.1975 0.3734 1
Li Li2 2 0.5561 0.4635 0.1280 1
Li Li3 2 0.9456 0.0431 0.6217 1
Fe Fe4 2 0.1398 0.3537 0.1243 1
Fe Fe5 2 0.3643 0.1435 0.6274 1
Fe Fe6 2 0.6402 0.3538 0.3748 1
Fe Fe7 2 0.8529 0.1477 0.8750 1
S S8 2 0.0776 0.3136 0.7233 1
S S9 2 0.1588 0.0649 0.9906 1
S S10 2 0.3380 0.4361 0.4890 1
S S11 2 0.4261 0.1856 0.2228 1
S S12 2 0.5742 0.3165 0.7787 1
S S13 2 0.6592 0.0656 0.5096 1
S S14 2 0.8382 0.4351 0.0113 1
S S15 2 0.9242 0.1856 0.2747 1
O O16 2 0.0204 0.2478 0.3498 1
O O17 2 0.0210 0.2819 0.8241 1
O O18 2 0.0831 0.4813 0.7213 1
O O19 2 0.1876 0.0257 0.5812 1
O O20 2 0.1984 0.2202 0.0140 1
O O21 2 0.2281 0.2562 0.7169 1
O O22 2 0.2363 0.0111 0.9069 1
O O23 2 0.2520 0.4795 0.4051 1
O O24 2 0.2708 0.2425 0.2216 1
O O25 2 0.3023 0.2774 0.5107 1
O O26 2 0.3086 0.4765 0.0795 1
O O27 2 0.4209 0.0220 0.2186 1
O O28 2 0.4771 0.2238 0.3243 1
O O29 2 0.4832 0.2618 0.8541 1
O O30 2 0.4970 0.4523 0.4738 1
O O31 2 0.5014 0.0528 0.5292 1
O O32 2 0.5129 0.2520 0.1481 1
O O33 2 0.5189 0.2844 0.6765 1
O O34 2 0.5862 0.4850 0.7772 1
O O35 2 0.6905 0.0246 0.9209 1
O O36 2 0.6939 0.2225 0.4836 1
O O37 2 0.7264 0.2572 0.7827 1
O O38 2 0.7453 0.0215 0.5930 1
O O39 2 0.7565 0.4848 0.0935 1
O O40 2 0.7760 0.2463 0.2822 1
O O41 2 0.8026 0.2795 0.9871 1
O O42 2 0.8129 0.4749 0.4201 1
O O43 2 0.9204 0.0202 0.2779 1
O O44 2 0.9802 0.2207 0.1748 1
O O45 2 0.9843 0.2538 0.6480 1
O O46 2 0.9971 0.0537 0.9770 1
O O47 2 0.9994 0.4503 0.0269 1
] | 1.955 | 0.4501 |
MP | TeO2 | data_[Te8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.5992]
_cell_length_b [5.7477]
_cell_length_c [12.2847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [TeO2]
_chemical_formula_sum '[Te8 O16]'
_cell_volume [395.3516]
_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
[
Te Te0 8 0.0297 0.1212 0.1164 1
O O1 8 0.1443 0.1617 0.9696 1
O O2 8 0.2226 0.0873 0.6679 1
] | 2.228 | 0.4793 |
MP | Nd(AlBr4)3 | data_[Nd3Al9Br36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [10.8875]
_cell_length_b [10.8875]
_cell_length_c [18.9061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Nd(AlBr4)3]
_chemical_formula_sum '[Nd3 Al9 Br36]'
_cell_volume [1940.8258]
_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
[
Nd Nd0 3 0.0000 0.7339 0.6667 1
Al Al1 6 0.2970 0.6373 0.7206 1
Al Al2 3 0.0000 0.0971 0.1667 1
Br Br3 6 0.0272 0.2285 0.2691 1
Br Br4 6 0.0737 0.1944 0.8643 1
Br Br5 6 0.0799 0.5928 0.7774 1
Br Br6 6 0.1527 0.7228 0.3498 1
Br Br7 6 0.2220 0.7089 0.1229 1
Br Br8 6 0.2298 0.5139 0.9564 1
] | 3.386 | 0.5772 |
MP | MoO3 | data_[Mo8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4368]
_cell_length_b [7.7958]
_cell_length_c [10.9064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.7546]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MoO3]
_chemical_formula_sum '[Mo8 O24]'
_cell_volume [464.2815]
_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
[
Mo Mo0 4 0.0348 0.0330 0.2854 1
Mo Mo1 4 0.4652 0.5353 0.7159 1
O O2 4 0.0113 0.7414 0.7331 1
O O3 4 0.2277 0.0279 0.7286 1
O O4 4 0.2285 0.0276 0.2276 1
O O5 4 0.2722 0.5244 0.4978 1
O O6 4 0.2766 0.0056 0.5021 1
O O7 4 0.4711 0.7411 0.2510 1
] | 1.371 | 0.3753 |
MP | KRb2ScF6 | data_[K2Rb4Sc2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4466]
_cell_length_b [6.5142]
_cell_length_c [11.1757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KRb2ScF6]
_chemical_formula_sum '[K2 Rb4 Sc2 F12]'
_cell_volume [384.0202]
_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
[
Rb Rb0 4 0.2437 0.0330 0.7500 1
K K1 2 0.5000 0.0000 0.5000 1
Sc Sc2 2 0.0000 0.0000 0.0000 1
F F3 4 0.1387 0.2456 0.4605 1
F F4 4 0.2218 0.6824 0.4675 1
F F5 4 0.2858 0.0226 0.2177 1
] | 6.599 | 0.7432 |
MP | Na2P2H14O13 | data_[Na8P8H56O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [C2/c]
_cell_length_a [14.1497]
_cell_length_b [7.0166]
_cell_length_c [13.5289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6991]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2P2H14O13]
_chemical_formula_sum '[Na8 P8 H56 O52]'
_cell_volume [1189.2510]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2365 0.3813 0.7307 1
P P1 8 0.0001 0.1443 0.8604 1
H H2 8 0.0003 0.4693 0.3861 1
H H3 8 0.0260 0.1689 0.1521 1
H H4 8 0.0576 0.3205 0.4811 1
H H5 8 0.1608 0.3751 0.3754 1
H H6 8 0.1772 0.2709 0.0584 1
H H7 8 0.2134 0.1269 0.8982 1
H H8 8 0.2176 0.0721 0.5681 1
O O9 8 0.0397 0.3466 0.4013 1
O O10 8 0.0587 0.2942 0.6084 1
O O11 8 0.0695 0.0440 0.1828 1
O O12 8 0.1138 0.0984 0.9458 1
O O13 8 0.2231 0.3833 0.3612 1
O O14 8 0.2289 0.3476 0.1221 1
O O15 4 0.0000 0.2355 0.7500 1
] | 5.259 | 0.6858 |
MP | Cu6Mo5O18 | data_[Cu24Mo20O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.0124]
_cell_length_b [6.3185]
_cell_length_c [14.9691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.9474]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu6Mo5O18]
_chemical_formula_sum '[Cu24 Mo20 O72]'
_cell_volume [1418.0439]
_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 8 0.1188 0.3687 0.6607 1
Cu Cu1 8 0.1589 0.4485 0.4122 1
Cu Cu2 8 0.2131 0.1217 0.3506 1
Mo Mo3 8 0.0057 0.1645 0.0956 1
Mo Mo4 8 0.1790 0.1296 0.0908 1
Mo Mo5 4 0.0000 0.1815 0.7500 1
O O6 8 0.0639 0.3550 0.4089 1
O O7 8 0.0651 0.1027 0.9103 1
O O8 8 0.0795 0.0808 0.2484 1
O O9 8 0.0804 0.0882 0.5723 1
O O10 8 0.0816 0.3575 0.7650 1
O O11 8 0.0861 0.3330 0.0938 1
O O12 8 0.2186 0.3610 0.0625 1
O O13 8 0.2362 0.0892 0.5769 1
O O14 8 0.2473 0.1319 0.2449 1
] | 0.717 | 0.2581 |
MP | Sm6Ge3S14 | data_[Sm6Ge3S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.1592]
_cell_length_b [10.1592]
_cell_length_c [5.7632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Sm6Ge3S14]
_chemical_formula_sum '[Sm6 Ge3 S14]'
_cell_volume [515.1197]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 3 0.0252 0.5648 0.2494 1
Sm Sm1 3 0.3088 0.1021 0.7549 1
Ge Ge2 1 0.0000 0.0000 0.1720 1
Ge Ge3 1 0.3333 0.6667 0.6684 1
Ge Ge4 1 0.6667 0.3333 0.5153 1
S S5 3 0.0805 0.8509 0.0120 1
S S6 3 0.1844 0.4372 0.5095 1
S S7 3 0.4096 0.1693 0.2743 1
S S8 3 0.5000 0.4243 0.7660 1
S S9 1 0.0000 0.0000 0.5528 1
S S10 1 0.3333 0.6667 0.0501 1
] | 1.239 | 0.3553 |
MP | K8Zr6BBr20 | data_[K32Zr24B4Br80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
B 2.0400 0.8500 0.4100
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [16.5224]
_cell_length_b [16.5224]
_cell_length_c [16.5224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K8Zr6BBr20]
_chemical_formula_sum '[K32 Zr24 B4 Br80]'
_cell_volume [4510.4369]
_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 32 0.1397 0.1397 0.3603 1
Zr Zr1 24 0.0000 0.0000 0.1410 1
B B2 4 0.0000 0.0000 0.0000 1
Br Br3 48 0.0000 0.1646 0.1646 1
Br Br4 24 0.0000 0.0000 0.3175 1
Br Br5 8 0.2500 0.2500 0.2500 1
] | 0.055 | 0.0406 |
MP | Rb2ZnH12(SeO7)2 | data_[Rb4Zn2H24Se4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4560]
_cell_length_b [12.8085]
_cell_length_c [9.4155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7259]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2ZnH12(SeO7)2]
_chemical_formula_sum '[Rb4 Zn2 H24 Se4 O28]'
_cell_volume [753.0145]
_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
[
Rb Rb0 4 0.3438 0.6537 0.1336 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0011 0.1834 0.1474 1
H H3 4 0.0714 0.0958 0.2699 1
H H4 4 0.0972 0.6274 0.7415 1
H H5 4 0.3180 0.5907 0.7067 1
H H6 4 0.3236 0.1383 0.0284 1
H H7 4 0.3342 0.0578 0.9025 1
Se Se8 4 0.2670 0.1402 0.5964 1
O O9 4 0.0270 0.6098 0.3288 1
O O10 4 0.0335 0.1818 0.6259 1
O O11 4 0.1676 0.6124 0.6614 1
O O12 4 0.2248 0.0696 0.4425 1
O O13 4 0.2931 0.0641 0.9972 1
O O14 4 0.4001 0.0646 0.7362 1
O O15 4 0.4230 0.2432 0.5858 1
] | 3.888 | 0.6108 |
MP | Li4Ti2Co3Sn3O16 | data_[Li8Ti4Co6Sn6O32]
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
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5626]
_cell_length_b [6.1142]
_cell_length_c [9.6684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1915]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti2Co3Sn3O16]
_chemical_formula_sum '[Li8 Ti4 Co6 Sn6 O32]'
_cell_volume [624.3963]
_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 0.1737 0.5000 0.1081 1
Li Li1 2 0.3327 0.0000 0.5992 1
Li Li2 2 0.4823 0.5000 0.0120 1
Li Li3 2 0.4896 0.5000 0.5025 1
Ti Ti4 2 0.1771 0.5000 0.5022 1
Ti Ti5 2 0.3416 0.0000 0.0081 1
Co Co6 4 0.4172 0.2383 0.2817 1
Co Co7 2 0.3287 0.5000 0.7836 1
Sn Sn8 4 0.0859 0.2561 0.7853 1
Sn Sn9 2 0.1711 0.0000 0.2888 1
O O10 4 0.0828 0.2541 0.4059 1
O O11 4 0.2360 0.2801 0.6470 1
O O12 4 0.2641 0.2178 0.1540 1
O O13 4 0.4182 0.2379 0.9121 1
O O14 2 0.0130 0.5000 0.6581 1
O O15 2 0.1658 0.0000 0.9091 1
O O16 2 0.1679 0.5000 0.9027 1
O O17 2 0.3269 0.5000 0.4029 1
O O18 2 0.3410 0.0000 0.3944 1
O O19 2 0.4785 0.0000 0.1592 1
O O20 2 0.4943 0.5000 0.1988 1
O O21 2 0.4980 0.5000 0.6901 1
] | 0.702 | 0.2547 |
MP | Bi12PtCl12 | data_[Bi12Pt1Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pt 2.2800 1.3500 0.8050
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.3346]
_cell_length_b [9.4148]
_cell_length_c [9.5430]
_cell_angle_alpha [89.4279]
_cell_angle_beta [89.4376]
_cell_angle_gamma [87.5896]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Bi12PtCl12]
_chemical_formula_sum '[Bi12 Pt1 Cl12]'
_cell_volume [837.8520]
_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
[
Bi Bi0 1 0.0333 0.9547 0.2836 1
Bi Bi1 1 0.0354 0.2853 0.0340 1
Bi Bi2 1 0.2878 0.4979 0.5607 1
Bi Bi3 1 0.2902 0.9591 0.9583 1
Bi Bi4 1 0.4537 0.2613 0.3983 1
Bi Bi5 1 0.4754 0.5465 0.2728 1
Bi Bi6 1 0.5426 0.7291 0.5522 1
Bi Bi7 1 0.5427 0.4974 0.7609 1
Bi Bi8 1 0.7085 0.0412 0.0398 1
Bi Bi9 1 0.7181 0.4372 0.4840 1
Bi Bi10 1 0.9638 0.7126 0.9682 1
Bi Bi11 1 0.9647 0.0387 0.7156 1
Pt Pt12 1 0.9994 0.9992 0.9997 1
Cl Cl13 1 0.0034 0.6623 0.2535 1
Cl Cl14 1 0.0709 0.2482 0.3258 1
Cl Cl15 1 0.2604 0.6607 0.9320 1
Cl Cl16 1 0.2633 0.9907 0.6678 1
Cl Cl17 1 0.3308 0.2480 0.9895 1
Cl Cl18 1 0.3309 0.9187 0.2494 1
Cl Cl19 1 0.6677 0.0715 0.7503 1
Cl Cl20 1 0.6679 0.7501 0.0179 1
Cl Cl21 1 0.7373 0.0019 0.3322 1
Cl Cl22 1 0.7386 0.3373 0.0738 1
Cl Cl23 1 0.9273 0.7508 0.6737 1
Cl Cl24 1 0.9964 0.3377 0.7437 1
] | 0.895 | 0.2951 |
MP | MgGe7N10 | data_[Mg2Ge14N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.0181]
_cell_length_b [7.3335]
_cell_length_c [10.3081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8814]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [MgGe7N10]
_chemical_formula_sum '[Mg2 Ge14 N20]'
_cell_volume [512.7336]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.9941 0.0845 0.1987 1
Ge Ge1 2 0.1130 0.3950 0.0717 1
Ge Ge2 2 0.3026 0.3780 0.3814 1
Ge Ge3 2 0.3376 0.0211 0.0173 1
Ge Ge4 2 0.4884 0.3642 0.6856 1
Ge Ge5 2 0.5421 0.0226 0.3202 1
Ge Ge6 2 0.6622 0.3543 0.9944 1
Ge Ge7 2 0.8414 0.3829 0.3125 1
N N8 2 0.0795 0.4253 0.4397 1
N N9 2 0.1314 0.1483 0.0436 1
N N10 2 0.2950 0.4885 0.2210 1
N N11 2 0.2988 0.1252 0.3566 1
N N12 2 0.4369 0.1205 0.6697 1
N N13 2 0.5096 0.4511 0.5208 1
N N14 2 0.5527 0.1280 0.9695 1
N N15 2 0.7085 0.4042 0.8267 1
N N16 2 0.7610 0.1433 0.3037 1
N N17 2 0.8875 0.3699 0.1364 1
] | 2.379 | 0.4942 |
MP | Cs2Te(MoO4)3 | data_[Cs4Te2Mo6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [7.5096]
_cell_length_b [7.5096]
_cell_length_c [12.6411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Cs2Te(MoO4)3]
_chemical_formula_sum '[Cs4 Te2 Mo6 O24]'
_cell_volume [617.3806]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.0969 1
Cs Cs1 2 0.3333 0.6667 0.7290 1
Te Te2 2 0.0000 0.0000 0.1622 1
Mo Mo3 6 0.1403 0.3381 0.3955 1
O O4 6 0.0891 0.5451 0.3584 1
O O5 6 0.1171 0.8572 0.2321 1
O O6 6 0.1239 0.8744 0.9058 1
O O7 6 0.1860 0.7988 0.5307 1
] | 2.576 | 0.5125 |
MP | Zr9VO20 | data_[Zr9V1O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4749]
_cell_length_b [7.3592]
_cell_length_c [8.1110]
_cell_angle_alpha [77.0740]
_cell_angle_beta [75.4955]
_cell_angle_gamma [71.4075]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr9VO20]
_chemical_formula_sum '[Zr9 V1 O20]'
_cell_volume [350.2585]
_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 1 0.0978 0.6534 0.8043 1
Zr Zr1 1 0.3032 0.9507 0.4058 1
Zr Zr2 1 0.3091 0.4495 0.3969 1
Zr Zr3 1 0.4915 0.2561 0.9962 1
Zr Zr4 1 0.4921 0.7567 0.9997 1
Zr Zr5 1 0.6986 0.0517 0.5946 1
Zr Zr6 1 0.7112 0.5388 0.6041 1
Zr Zr7 1 0.8965 0.8452 0.2022 1
Zr Zr8 1 0.9044 0.3503 0.1941 1
V V9 1 0.0940 0.1439 0.8046 1
O O10 1 0.0263 0.4003 0.6734 1
O O11 1 0.0829 0.9881 0.6513 1
O O12 1 0.1254 0.8148 0.9711 1
O O13 1 0.1741 0.3855 0.9537 1
O O14 1 0.2156 0.2273 0.2613 1
O O15 1 0.2901 0.7693 0.2420 1
O O16 1 0.2994 0.6360 0.5625 1
O O17 1 0.3882 0.0394 0.8567 1
O O18 1 0.3991 0.1654 0.5188 1
O O19 1 0.4861 0.5750 0.8367 1
O O20 1 0.5278 0.4214 0.1583 1
O O21 1 0.5850 0.9766 0.1315 1
O O22 1 0.6209 0.8187 0.4573 1
O O23 1 0.6806 0.3791 0.4345 1
O O24 1 0.6963 0.2347 0.7559 1
O O25 1 0.7852 0.7740 0.7374 1
O O26 1 0.8091 0.6339 0.0669 1
O O27 1 0.9035 0.1664 0.0227 1
O O28 1 0.9182 0.0288 0.3592 1
O O29 1 0.9877 0.5690 0.3463 1
] | 1.714 | 0.4216 |
MP | Ca3(SiAs2)2 | data_[Ca12Si8As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3265]
_cell_length_b [17.7986]
_cell_length_c [7.1916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6512]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca3(SiAs2)2]
_chemical_formula_sum '[Ca12 Si8 As16]'
_cell_volume [871.6324]
_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 0.2181 0.6839 0.0135 1
Ca Ca1 4 0.2549 0.5595 0.5122 1
Ca Ca2 4 0.2615 0.0600 0.5024 1
Si Si3 4 0.2124 0.1298 0.0296 1
Si Si4 4 0.3163 0.2404 0.9205 1
As As5 4 0.0073 0.0614 0.7506 1
As As6 4 0.0372 0.1871 0.2220 1
As As7 4 0.4942 0.6966 0.7706 1
As As8 4 0.4994 0.0680 0.2427 1
] | 0.823 | 0.2807 |
MP | Cs3Ti3Te11 | data_[Cs12Ti12Te44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.1345]
_cell_length_b [16.1174]
_cell_length_c [18.7142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.9986]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3Ti3Te11]
_chemical_formula_sum '[Cs12 Ti12 Te44]'
_cell_volume [2717.0904]
_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 0.0709 0.6109 0.1211 1
Cs Cs1 4 0.2883 0.1215 0.0613 1
Cs Cs2 4 0.4319 0.5284 0.8492 1
Ti Ti3 4 0.0453 0.6902 0.8213 1
Ti Ti4 4 0.3419 0.7165 0.0181 1
Ti Ti5 4 0.3468 0.2028 0.8217 1
Te Te6 4 0.0681 0.7056 0.4525 1
Te Te7 4 0.0799 0.6565 0.6880 1
Te Te8 4 0.1436 0.1659 0.2647 1
Te Te9 4 0.1473 0.0758 0.8106 1
Te Te10 4 0.1624 0.1672 0.6365 1
Te Te11 4 0.2164 0.5700 0.9500 1
Te Te12 4 0.3061 0.7199 0.3668 1
Te Te13 4 0.3676 0.1959 0.4493 1
Te Te14 4 0.3956 0.0429 0.7818 1
Te Te15 4 0.4170 0.6148 0.5232 1
Te Te16 4 0.4491 0.7138 0.1886 1
] | 0.079 | 0.0537 |
MP | Ba3MoN4 | data_[Ba24Mo8N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.5196]
_cell_length_b [12.3899]
_cell_length_c [10.9654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ba3MoN4]
_chemical_formula_sum '[Ba24 Mo8 N32]'
_cell_volume [1429.1882]
_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
[
Ba Ba0 8 0.0325 0.6065 0.1256 1
Ba Ba1 8 0.1207 0.1392 0.0303 1
Ba Ba2 8 0.2063 0.6212 0.7214 1
Mo Mo3 8 0.2014 0.6146 0.4051 1
N N4 8 0.0757 0.5180 0.3479 1
N N5 8 0.1231 0.7173 0.5059 1
N N6 8 0.1866 0.0369 0.5068 1
N N7 8 0.2073 0.1785 0.2745 1
] | 1.919 | 0.4461 |
MP | K2VAgSe4 | data_[K16V8Ag8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.0278]
_cell_length_b [13.6433]
_cell_length_c [23.5653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [K2VAgSe4]
_chemical_formula_sum '[K16 V8 Ag8 Se32]'
_cell_volume [1937.9891]
_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
[
K K0 16 0.0000 0.0000 0.3180 1
V V1 8 0.0000 0.0000 0.5000 1
Ag Ag2 8 0.0000 0.0000 0.0000 1
Se Se3 32 0.0427 0.1477 0.8084 1
] | 0.984 | 0.312 |
MP | KLiMoO4 | data_[K2Li2Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [6.0127]
_cell_length_b [6.0127]
_cell_length_c [9.9164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [KLiMoO4]
_chemical_formula_sum '[K2 Li2 Mo2 O8]'
_cell_volume [310.4742]
_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
[
K K0 2 0.0000 0.0000 0.0055 1
Li Li1 2 0.3333 0.6667 0.6880 1
Mo Mo2 2 0.3333 0.6667 0.3104 1
O O3 6 0.0092 0.5046 0.2512 1
O O4 2 0.3333 0.6667 0.4924 1
] | 3.739 | 0.6012 |
MP | Li4VAs2O9 | data_[Li16V4As8O36]
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
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [9.0025]
_cell_length_b [9.0025]
_cell_length_c [9.6568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [Li4VAs2O9]
_chemical_formula_sum '[Li16 V4 As8 O36]'
_cell_volume [782.6418]
_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 16 0.0955 0.1295 0.9053 1
V V1 4 0.0000 0.5000 0.3253 1
As As2 8 0.1895 0.1895 0.2500 1
O O3 16 0.0989 0.1257 0.1069 1
O O4 16 0.1187 0.3166 0.7765 1
O O5 4 0.0000 0.5000 0.4945 1
] | 2.974 | 0.5462 |
MP | TlB(CN)4 | data_[Tl4B4C16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [7.2607]
_cell_length_b [7.2607]
_cell_length_c [14.8081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [TlB(CN)4]
_chemical_formula_sum '[Tl4 B4 C16 N16]'
_cell_volume [780.6420]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.0000 0.5000 1
B B1 4 0.0000 0.0000 0.0000 1
C C2 16 0.0982 0.1509 0.9391 1
N N3 16 0.1714 0.2638 0.8961 1
] | 5.22 | 0.6839 |
MP | VF5 | data_[V4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4088]
_cell_length_b [6.2225]
_cell_length_c [6.3321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [VF5]
_chemical_formula_sum '[V4 F20]'
_cell_volume [370.7249]
_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 0.0045 0.7500 0.9015 1
F F1 8 0.0136 0.0581 0.8333 1
F F2 4 0.0169 0.7500 0.6258 1
F F3 4 0.1826 0.2500 0.0815 1
F F4 4 0.1859 0.7500 0.9730 1
] | 3.175 | 0.5617 |
MP | CoSbS | data_[Co4Sb4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [5.8437]
_cell_length_b [5.8437]
_cell_length_c [5.8437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [CoSbS]
_chemical_formula_sum '[Co4 Sb4 S4]'
_cell_volume [199.5513]
_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 0.0195 0.0195 0.0195 1
Sb Sb1 4 0.1278 0.6278 0.8722 1
S S2 4 0.1225 0.8775 0.3775 1
] | 0.552 | 0.2187 |
MP | MgTiN2 | data_[Mg4Ti4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.1245]
_cell_length_b [4.2833]
_cell_length_c [7.1206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgTiN2]
_chemical_formula_sum '[Mg4 Ti4 N8]'
_cell_volume [186.7921]
_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 0.0840 0.7500 0.6199 1
Ti Ti1 4 0.0770 0.7500 0.1281 1
N N2 4 0.0713 0.2500 0.1118 1
N N3 4 0.0969 0.2500 0.6400 1
] | 1.193 | 0.3479 |
MP | CrH10N2Cl5O | data_[Cr4H40N8Cl20O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
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 [Pnma]
_cell_length_a [14.0479]
_cell_length_b [9.9162]
_cell_length_c [7.2229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CrH10N2Cl5O]
_chemical_formula_sum '[Cr4 H40 N8 Cl20 O4]'
_cell_volume [1006.1561]
_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 0.1119 0.2500 0.1918 1
H H1 8 0.0306 0.6685 0.0394 1
H H2 8 0.0685 0.5183 0.6697 1
H H3 8 0.1551 0.0636 0.5531 1
H H4 8 0.1634 0.0476 0.7836 1
H H5 8 0.1767 0.5894 0.6467 1
N N6 8 0.1410 0.0005 0.6633 1
Cl Cl7 8 0.1044 0.0104 0.1805 1
Cl Cl8 4 0.0082 0.2500 0.4506 1
Cl Cl9 4 0.2182 0.2500 0.9341 1
Cl Cl10 4 0.2438 0.2500 0.3929 1
O O11 4 0.0034 0.7500 0.9829 1
] | 2.72 | 0.5251 |
MP | Y2Ti3(SiO4)3 | data_[Y16Ti24Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.3371]
_cell_length_b [12.3371]
_cell_length_c [12.3371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Y2Ti3(SiO4)3]
_chemical_formula_sum '[Y16 Ti24 Si24 O96]'
_cell_volume [1877.7391]
_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
[
Y Y0 16 0.0000 0.0000 0.0000 1
Ti Ti1 24 0.0000 0.2500 0.1250 1
Si Si2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0387 0.0606 0.6668 1
] | 0.318 | 0.1508 |
MP | NaClO4 | data_[Na4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.1845]
_cell_length_b [6.5891]
_cell_length_c [7.1792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaClO4]
_chemical_formula_sum '[Na4 Cl4 O16]'
_cell_volume [339.8588]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.3363 0.7500 1
Cl Cl1 4 0.0000 0.1681 0.2500 1
O O2 8 0.0000 0.2990 0.0860 1
O O3 8 0.1648 0.0381 0.2500 1
] | 5.455 | 0.695 |
MP | CsP(HO2)2 | data_[Cs4P4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9623]
_cell_length_b [6.3928]
_cell_length_c [15.9197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0356]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsP(HO2)2]
_chemical_formula_sum '[Cs4 P4 H8 O16]'
_cell_volume [480.1984]
_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 0.0243 0.2498 0.3812 1
P P1 4 0.4719 0.2410 0.6298 1
H H2 4 0.1770 0.7461 0.9308 1
H H3 4 0.4881 0.5125 0.2628 1
O O4 4 0.1527 0.2475 0.5870 1
O O5 4 0.3917 0.7469 0.4486 1
O O6 4 0.4149 0.5494 0.3161 1
O O7 4 0.4151 0.5493 0.8127 1
] | 5.201 | 0.683 |
MP | K2GdF5 | data_[K8Gd4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.9778]
_cell_length_b [7.4554]
_cell_length_c [6.7141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2GdF5]
_chemical_formula_sum '[K8 Gd4 F20]'
_cell_volume [549.5095]
_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 8 0.1708 0.0052 0.9663 1
Gd Gd1 4 0.0030 0.2500 0.4342 1
F F2 8 0.0764 0.5348 0.3509 1
F F3 4 0.0110 0.2500 0.0995 1
F F4 4 0.1696 0.2500 0.6292 1
F F5 4 0.1945 0.7500 0.6644 1
] | 0.242 | 0.1242 |
MP | Cs2NaScI6 | data_[Cs8Na4Sc4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.1671]
_cell_length_b [12.1671]
_cell_length_c [12.1671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaScI6]
_chemical_formula_sum '[Cs8 Na4 Sc4 I24]'
_cell_volume [1801.2060]
_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
Na Na1 4 0.0000 0.0000 0.5000 1
Sc Sc2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2384 1
] | 2.229 | 0.4794 |
MP | LiCr(PO3)4 | data_[Li4Cr4P16O48]
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 [P2_1/c]
_cell_length_a [7.3456]
_cell_length_b [12.9977]
_cell_length_c [11.4679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.1611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCr(PO3)4]
_chemical_formula_sum '[Li4 Cr4 P16 O48]'
_cell_volume [872.5734]
_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 0.0679 0.2266 0.0525 1
Cr Cr1 4 0.4767 0.2021 0.9367 1
P P2 4 0.0714 0.1005 0.7738 1
P P3 4 0.1681 0.6140 0.2411 1
P P4 4 0.4190 0.6302 0.8054 1
P P5 4 0.4689 0.0887 0.2970 1
O O6 4 0.0204 0.5079 0.1941 1
O O7 4 0.0396 0.6857 0.1155 1
O O8 4 0.1342 0.1856 0.7129 1
O O9 4 0.1618 0.6216 0.7528 1
O O10 4 0.2233 0.1047 0.1789 1
O O11 4 0.2344 0.6482 0.3886 1
O O12 4 0.2720 0.0943 0.9353 1
O O13 4 0.3965 0.5718 0.2706 1
O O14 4 0.4022 0.6666 0.0795 1
O O15 4 0.4089 0.6378 0.6710 1
O O16 4 0.4520 0.2135 0.5810 1
O O17 4 0.4768 0.0209 0.6185 1
] | 2.618 | 0.5162 |
MP | LiCr2(PO4)3 | data_[Li4Cr8P12O48]
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 [C2/c]
_cell_length_a [14.6912]
_cell_length_b [8.5775]
_cell_length_c [8.5615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2293]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiCr2(PO4)3]
_chemical_formula_sum '[Li4 Cr8 P12 O48]'
_cell_volume [881.2629]
_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 0.2500 0.2500 0.0000 1
Cr Cr1 8 0.1130 0.2505 0.1473 1
P P2 8 0.1462 0.3987 0.5362 1
P P3 4 0.0000 0.0405 0.7500 1
O O4 8 0.0314 0.3480 0.4809 1
O O5 8 0.0678 0.0574 0.2017 1
O O6 8 0.0854 0.1505 0.9159 1
O O7 8 0.1636 0.4225 0.0606 1
O O8 8 0.1677 0.3548 0.3857 1
O O9 8 0.2331 0.3235 0.7340 1
] | 0.069 | 0.0484 |
MP | Pr3CuSiSe7 | data_[Pr6Cu2Si2Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.7151]
_cell_length_b [10.7151]
_cell_length_c [6.1088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Pr3CuSiSe7]
_chemical_formula_sum '[Pr6 Cu2 Si2 Se14]'
_cell_volume [607.4002]
_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
[
Pr Pr0 6 0.1264 0.3553 0.7534 1
Cu Cu1 2 0.0000 0.0000 0.2266 1
Si Si2 2 0.3333 0.6667 0.3396 1
Se Se3 6 0.0900 0.2542 0.2398 1
Se Se4 6 0.1075 0.5851 0.4879 1
Se Se5 2 0.3333 0.6667 0.9680 1
] | 1.363 | 0.3742 |
MP | K2W3O10 | data_[K12W18O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [11.2937]
_cell_length_b [3.8883]
_cell_length_c [33.2006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2929]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [K2W3O10]
_chemical_formula_sum '[K12 W18 O60]'
_cell_volume [1376.0620]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1132 0.4643 0.8476 1
K K1 4 0.2857 0.4949 0.1520 1
K K2 4 0.3642 0.4840 0.9525 1
W W3 4 0.0061 0.0373 0.4486 1
W W4 4 0.1527 0.0349 0.2357 1
W W5 4 0.2931 0.0307 0.5543 1
W W6 4 0.4020 0.0331 0.3489 1
W W7 2 0.5000 0.0293 0.7500 1
O O8 4 0.0050 0.4806 0.9529 1
O O9 4 0.0743 0.0205 0.1793 1
O O10 4 0.1072 0.0180 0.4174 1
O O11 4 0.1204 0.0026 0.5091 1
O O12 4 0.1579 0.4793 0.7406 1
O O13 4 0.1607 0.0035 0.0895 1
O O14 4 0.2500 0.0148 0.3029 1
O O15 4 0.2820 0.4859 0.0560 1
O O16 4 0.3180 0.0061 0.2296 1
O O17 4 0.3353 0.0113 0.3916 1
O O18 4 0.3820 0.0142 0.5182 1
O O19 4 0.4155 0.4822 0.8486 1
O O20 4 0.4189 0.0002 0.1078 1
O O21 4 0.4956 0.0058 0.1921 1
O O22 2 0.0000 0.0108 0.2500 1
O O23 2 0.5000 0.4933 0.2500 1
] | 1.737 | 0.4245 |
MP | C2S2N(O2F3)2 | data_[C8S8N4O16F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
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 [Pccn]
_cell_length_a [5.6623]
_cell_length_b [16.7207]
_cell_length_c [9.9326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [C2S2N(O2F3)2]
_chemical_formula_sum '[C8 S8 N4 O16 F24]'
_cell_volume [940.3920]
_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
[
C C0 8 0.2245 0.0911 0.5852 1
S S1 8 0.0733 0.1817 0.0789 1
N N2 4 0.2500 0.2500 0.4917 1
O O3 8 0.0199 0.2041 0.2151 1
O O4 8 0.1082 0.6636 0.5175 1
F F5 8 0.0400 0.1052 0.6663 1
F F6 8 0.1435 0.0311 0.1361 1
F F7 8 0.1506 0.0718 0.4607 1
] | 0.205 | 0.1101 |
MP | Na3Fe2P2O8F3 | data_[Na24Fe16P16O64F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [12.9382]
_cell_length_b [12.9554]
_cell_length_c [10.7558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Na3Fe2P2O8F3]
_chemical_formula_sum '[Na24 Fe16 P16 O64 F24]'
_cell_volume [1802.8819]
_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 0.0960 0.3727 0.5000 1
Na Na1 4 0.1173 0.8485 0.5000 1
Na Na2 4 0.1216 0.4112 0.0000 1
Na Na3 4 0.1281 0.1332 0.5000 1
Na Na4 4 0.1294 0.8811 0.0000 1
Na Na5 4 0.1628 0.1242 0.0000 1
Fe Fe6 8 0.0007 0.2516 0.1888 1
Fe Fe7 8 0.2483 0.4969 0.3102 1
P P8 8 0.2488 0.2516 0.2495 1
P P9 4 0.0000 0.0000 0.2494 1
P P10 4 0.0000 0.5000 0.2490 1
O O11 8 0.0056 0.5956 0.1632 1
O O12 8 0.0106 0.0950 0.1624 1
O O13 8 0.0952 0.9897 0.3369 1
O O14 8 0.0959 0.4936 0.3344 1
O O15 8 0.1520 0.7597 0.1704 1
O O16 8 0.1565 0.2592 0.1575 1
O O17 8 0.2440 0.1496 0.3236 1
O O18 8 0.2448 0.3406 0.3464 1
F F19 8 0.0111 0.2427 0.3692 1
F F20 8 0.2434 0.9875 0.1297 1
F F21 4 0.0015 0.2471 0.0000 1
F F22 4 0.2474 0.9995 0.5000 1
] | 2.224 | 0.4789 |
MP | CaSbRh2 | data_[Ca2Sb2Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sb 2.0500 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.8462]
_cell_length_b [11.3866]
_cell_length_c [17.2540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaSbRh2]
_chemical_formula_sum '[Ca2 Sb2 Rh4]'
_cell_volume [1934.4318]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
Sb Sb1 2 0.0000 0.5000 0.5000 1
Rh Rh2 4 0.2434 0.5000 0.5000 1
] | 0.023 | 0.0205 |
MP | Zn(GaS2)2 | data_[Zn32Ga64S128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [12.1057]
_cell_length_b [18.8351]
_cell_length_c [20.0193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Zn(GaS2)2]
_chemical_formula_sum '[Zn32 Ga64 S128]'
_cell_volume [4564.6513]
_cell_formula_units_Z [32]
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 16 0.0000 0.2443 0.5000 1
Zn Zn1 8 0.0000 0.0000 0.0000 1
Zn Zn2 8 0.0000 0.0000 0.5000 1
Ga Ga3 32 0.0012 0.1262 0.8636 1
Ga Ga4 32 0.0371 0.1233 0.6796 1
S S5 32 0.1060 0.1310 0.9608 1
S S6 32 0.1181 0.1257 0.4698 1
S S7 32 0.1207 0.0345 0.1192 1
S S8 32 0.1218 0.2838 0.8739 1
] | 0.322 | 0.1521 |
MP | Ho2Ge2O7 | data_[Ho4Ge4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9950]
_cell_length_b [9.1752]
_cell_length_c [5.0301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2547]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ho2Ge2O7]
_chemical_formula_sum '[Ho4 Ge4 O14]'
_cell_volume [315.4797]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.3064 0.5000 1
Ge Ge1 4 0.2309 0.0000 0.9093 1
O O2 8 0.2399 0.1594 0.7126 1
O O3 4 0.0975 0.5000 0.7768 1
O O4 2 0.0000 0.0000 0.0000 1
] | 3.846 | 0.6081 |
MP | BeAl6O10 | data_[Be8Al48O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0077]
_cell_length_b [13.9589]
_cell_length_c [9.6469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BeAl6O10]
_chemical_formula_sum '[Be8 Al48 O80]'
_cell_volume [1212.9875]
_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
[
Be Be0 4 0.1560 0.6444 0.6256 1
Be Be1 4 0.3440 0.1454 0.8723 1
Al Al2 4 0.0586 0.6494 0.9588 1
Al Al3 4 0.1227 0.1405 0.0450 1
Al Al4 4 0.1290 0.0412 0.7797 1
Al Al5 4 0.1298 0.2484 0.7945 1
Al Al6 4 0.1404 0.0420 0.3073 1
Al Al7 4 0.1455 0.6557 0.2902 1
Al Al8 4 0.3536 0.1552 0.5389 1
Al Al9 4 0.3653 0.5396 0.5300 1
Al Al10 4 0.3657 0.5425 0.0585 1
Al Al11 4 0.3703 0.7483 0.5457 1
Al Al12 4 0.3770 0.6404 0.7949 1
Al Al13 4 0.4433 0.1490 0.2053 1
O O14 4 0.0004 0.5592 0.3515 1
O O15 4 0.0046 0.2432 0.1312 1
O O16 4 0.0081 0.5498 0.8624 1
O O17 4 0.0089 0.1556 0.3693 1
O O18 4 0.0191 0.1464 0.8767 1
O O19 4 0.2416 0.1488 0.2109 1
O O20 4 0.2441 0.7376 0.7057 1
O O21 4 0.2449 0.5558 0.2097 1
O O22 4 0.2450 0.6499 0.4710 1
O O23 4 0.2487 0.0559 0.9469 1
O O24 4 0.2487 0.5538 0.6994 1
O O25 4 0.2534 0.1510 0.7187 1
O O26 4 0.2553 0.2382 0.9543 1
O O27 4 0.2589 0.0521 0.4608 1
O O28 4 0.2602 0.6499 0.9610 1
O O29 4 0.4808 0.6486 0.6285 1
O O30 4 0.4919 0.6533 0.1206 1
O O31 4 0.4934 0.0498 0.1080 1
O O32 4 0.4955 0.7432 0.8832 1
O O33 4 0.4974 0.0594 0.6046 1
] | 5.46 | 0.6952 |
MP | BaNaSc(BO3)2 | data_[Ba6Na6Sc6B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.2926]
_cell_length_b [5.2926]
_cell_length_c [34.8888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [BaNaSc(BO3)2]
_chemical_formula_sum '[Ba6 Na6 Sc6 B12 O36]'
_cell_volume [846.3470]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.1032 1
Na Na1 6 0.0000 0.0000 0.3793 1
Sc Sc2 3 -0.0000 0.0000 0.5000 1
Sc Sc3 3 0.0000 0.0000 0.0000 1
B B4 6 0.0000 0.0000 0.2029 1
B B5 6 0.0000 0.0000 0.2958 1
O O6 18 0.0319 0.5162 0.8701 1
O O7 18 0.0329 0.5528 0.3707 1
] | 3.813 | 0.606 |
MP | VS2N3Cl2 | data_[V2S4N6Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [P-1]
_cell_length_a [5.7965]
_cell_length_b [7.3845]
_cell_length_c [8.0320]
_cell_angle_alpha [95.0642]
_cell_angle_beta [98.9336]
_cell_angle_gamma [97.3832]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VS2N3Cl2]
_chemical_formula_sum '[V2 S4 N6 Cl4]'
_cell_volume [334.7523]
_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 0.2400 0.1461 0.9783 1
S S1 2 0.1787 0.8727 0.3180 1
S S2 2 0.2512 0.3628 0.6656 1
N N3 2 0.0146 0.7342 0.4051 1
N N4 2 0.0580 0.9227 0.1394 1
N N5 2 0.3425 0.2948 0.8425 1
Cl Cl6 2 0.1981 0.3527 0.1907 1
Cl Cl7 2 0.3795 0.8853 0.8349 1
] | 0.81 | 0.278 |
MP | Si10(H3C)19 | data_[Si20H114C38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.3766]
_cell_length_b [14.2291]
_cell_length_c [15.9925]
_cell_angle_alpha [106.2088]
_cell_angle_beta [99.5198]
_cell_angle_gamma [110.8898]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Si10(H3C)19]
_chemical_formula_sum '[Si20 H114 C38]'
_cell_volume [2023.9311]
_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
[
Si Si0 2 0.0474 0.3323 0.2782 1
Si Si1 2 0.1160 0.2195 0.1756 1
Si Si2 2 0.1227 0.5076 0.2705 1
Si Si3 2 0.2858 0.1444 0.6872 1
Si Si4 2 0.3347 0.8283 0.2073 1
Si Si5 2 0.3623 0.3098 0.1923 1
Si Si6 2 0.3788 0.6049 0.3006 1
Si Si7 2 0.4339 0.4860 0.1864 1
Si Si8 2 0.4728 0.8001 0.3256 1
Si Si9 2 0.4955 0.9097 0.4821 1
H H10 2 0.0135 0.2505 0.0356 1
H H11 2 0.0362 0.9577 0.8170 1
H H12 2 0.0382 0.5651 0.1445 1
H H13 2 0.0413 0.4376 0.0975 1
H H14 2 0.0430 0.1316 0.0058 1
H H15 2 0.0598 0.6574 0.3463 1
H H16 2 0.0648 0.9789 0.6490 1
H H17 2 0.0655 0.2588 0.4029 1
H H18 2 0.0686 0.4695 0.6617 1
H H19 2 0.0775 0.1867 0.6448 1
H H20 2 0.0839 0.3934 0.4464 1
H H21 2 0.0853 0.7314 0.2152 1
H H22 2 0.0958 0.8311 0.1668 1
H H23 2 0.0993 0.5977 0.4254 1
H H24 2 0.1001 0.5528 0.8566 1
H H25 2 0.1091 0.8690 0.9561 1
H H26 2 0.1171 0.0387 0.1488 1
H H27 2 0.1353 0.1007 0.2658 1
H H28 2 0.1438 0.1559 0.5500 1
H H29 2 0.1568 0.9567 0.5666 1
H H30 2 0.1599 0.8698 0.2870 1
H H31 2 0.1848 0.1842 0.8173 1
H H32 2 0.1922 0.6844 0.6988 1
H H33 2 0.1999 0.8132 0.7552 1
H H34 2 0.2115 0.7296 0.8176 1
H H35 2 0.2170 0.9507 0.6749 1
H H36 2 0.2327 0.3687 0.4226 1
H H37 2 0.2327 0.4504 0.0511 1
H H38 2 0.2347 0.0311 0.4565 1
H H39 2 0.2347 0.2853 0.6382 1
H H40 2 0.2360 0.7469 0.0393 1
H H41 2 0.2366 0.6454 0.0833 1
H H42 2 0.2382 0.8229 0.4859 1
H H43 2 0.3051 0.4669 0.7348 1
H H44 2 0.3149 0.3921 0.8061 1
H H45 2 0.3191 0.1388 0.8448 1
H H46 2 0.3219 0.0406 0.3705 1
H H47 2 0.3370 0.1598 0.4532 1
H H48 2 0.3373 0.7494 0.5101 1
H H49 2 0.3522 0.5305 0.8548 1
H H50 2 0.3572 0.4010 0.0158 1
H H51 2 0.3573 0.9743 0.1480 1
H H52 2 0.3580 0.2242 0.0277 1
H H53 2 0.3656 0.8722 0.5945 1
H H54 2 0.3709 0.2739 0.8508 1
H H55 2 0.3796 0.1462 0.0939 1
H H56 2 0.3997 0.7353 0.0735 1
H H57 2 0.4025 0.5414 0.0514 1
H H58 2 0.4145 0.6271 0.6783 1
H H59 2 0.4146 0.3661 0.5719 1
H H60 2 0.4290 0.3331 0.3589 1
H H61 2 0.4332 0.5119 0.4062 1
H H62 2 0.4372 0.6377 0.4690 1
H H63 2 0.4548 0.0327 0.2656 1
H H64 2 0.4705 0.0241 0.8165 1
H H65 2 0.4719 0.7347 0.8935 1
H H66 2 0.4731 0.2337 0.2913 1
C C67 2 0.0055 0.1801 0.0537 1
C C68 2 0.0164 0.4875 0.1528 1
C C69 2 0.0474 0.5806 0.3539 1
C C70 2 0.0802 0.0883 0.1961 1
C C71 2 0.1147 0.3390 0.3988 1
C C72 2 0.1518 0.8137 0.2211 1
C C73 2 0.1584 0.7292 0.7519 1
C C74 2 0.1721 0.9932 0.6398 1
C C75 2 0.1765 0.1989 0.6241 1
C C76 2 0.2915 0.1901 0.8118 1
C C77 2 0.2990 0.7290 0.0900 1
C C78 2 0.3326 0.0789 0.4427 1
C C79 2 0.3438 0.8307 0.5212 1
C C80 2 0.3479 0.4681 0.0650 1
C C81 2 0.3652 0.4710 0.8000 1
C C82 2 0.4108 0.2291 0.0953 1
C C83 2 0.4293 0.9662 0.2016 1
C C84 2 0.4672 0.5963 0.4117 1
C C85 2 0.4727 0.3132 0.3016 1
] | 3.123 | 0.5578 |
MP | Cs2Se | data_[Cs16Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [10.4293]
_cell_length_b [21.2694]
_cell_length_c [5.5881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Cs2Se]
_chemical_formula_sum '[Cs16 Se8]'
_cell_volume [1239.5669]
_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
[
Cs Cs0 16 0.0771 0.3132 0.7031 1
Se Se1 8 0.0000 0.0000 0.9701 1
] | 1.744 | 0.4253 |
MP | Ca3Zn3(TeO6)2 | data_[Ca24Zn24Te16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_132]
_cell_length_a [12.9854]
_cell_length_b [12.9854]
_cell_length_c [12.9854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [214]
_chemical_formula_structural [Ca3Zn3(TeO6)2]
_chemical_formula_sum '[Ca24 Zn24 Te16 O96]'
_cell_volume [2189.5930]
_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 24 0.0314 0.1250 0.7814 1
Zn Zn1 24 0.0296 0.3750 0.2796 1
Te Te2 16 0.0074 0.9926 0.4926 1
O O3 48 0.0293 0.4682 0.1521 1
O O4 48 0.0306 0.3653 0.4590 1
] | 2.007 | 0.4559 |
MP | NaYTiNbO6F | data_[Na4Y4Ti4Nb4O24F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_122]
_cell_length_a [7.3352]
_cell_length_b [7.3352]
_cell_length_c [10.3688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [91]
_chemical_formula_structural [NaYTiNbO6F]
_chemical_formula_sum '[Na4 Y4 Ti4 Nb4 O24 F4]'
_cell_volume [557.8993]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.2340 0.5000 1
Y Y1 4 0.2163 0.5000 0.2500 1
Ti Ti2 4 0.2668 0.5000 0.7500 1
Nb Nb3 4 0.0000 0.2608 0.0000 1
O O4 8 0.0509 0.4539 0.8667 1
O O5 8 0.2510 0.2782 0.0756 1
O O6 4 0.0644 0.0644 0.8750 1
O O7 4 0.4540 0.4540 0.8750 1
F F8 4 0.2527 0.2527 0.3750 1
] | 2.851 | 0.5362 |
MP | NaNb3O8 | data_[Na4Nb12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.4824]
_cell_length_b [10.4212]
_cell_length_c [7.1814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [NaNb3O8]
_chemical_formula_sum '[Na4 Nb12 O32]'
_cell_volume [559.9677]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.2500 1
Nb Nb1 8 0.2451 0.2365 0.5000 1
Nb Nb2 4 0.0000 0.5000 0.2500 1
O O3 16 0.1983 0.3613 0.2999 1
O O4 8 0.0180 0.1646 0.5000 1
O O5 8 0.1044 0.4218 0.0000 1
] | 2.245 | 0.481 |
MP | Cr8Bi4O29 | data_[Cr16Bi8O58]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0689]
_cell_length_b [13.3649]
_cell_length_c [18.7540]
_cell_angle_alpha [95.5534]
_cell_angle_beta [93.4019]
_cell_angle_gamma [90.9195]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cr8Bi4O29]
_chemical_formula_sum '[Cr16 Bi8 O58]'
_cell_volume [1261.9920]
_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
[
Cr Cr0 2 0.1699 0.8782 0.7668 1
Cr Cr1 2 0.2010 0.6086 0.9566 1
Cr Cr2 2 0.2160 0.1107 0.4584 1
Cr Cr3 2 0.2634 0.8875 0.0480 1
Cr Cr4 2 0.2750 0.3889 0.5458 1
Cr Cr5 2 0.2946 0.3787 0.2681 1
Cr Cr6 2 0.2990 0.6177 0.2444 1
Cr Cr7 2 0.3214 0.1205 0.7431 1
Bi Bi8 2 0.2245 0.8068 0.4031 1
Bi Bi9 2 0.2370 0.3054 0.9019 1
Bi Bi10 2 0.2695 0.6980 0.5912 1
Bi Bi11 2 0.3130 0.2039 0.0899 1
O O12 2 0.0589 0.6707 0.2004 1
O O13 2 0.0643 0.8157 0.5270 1
O O14 2 0.0819 0.8976 0.9740 1
O O15 2 0.0822 0.3217 0.0291 1
O O16 2 0.0891 0.3981 0.4711 1
O O17 2 0.0901 0.8226 0.1011 1
O O18 2 0.0969 0.3291 0.6004 1
O O19 2 0.1000 0.1723 0.6912 1
O O20 2 0.1246 0.4935 0.9221 1
O O21 2 0.1300 0.9955 0.4261 1
O O22 2 0.1698 0.8223 0.6832 1
O O23 2 0.1753 0.0156 0.7718 1
O O24 2 0.1759 0.3111 0.1935 1
O O25 2 0.1796 0.5039 0.2707 1
O O26 2 0.1966 0.3295 0.3392 1
O O27 2 0.2687 0.8347 0.8448 1
O O28 2 0.3489 0.9994 0.0868 1
O O29 2 0.3646 0.6090 0.0355 1
O O30 2 0.3671 0.5013 0.5821 1
O O31 2 0.3792 0.1106 0.5376 1
O O32 2 0.3857 0.6232 0.7268 1
O O33 2 0.3901 0.6630 0.9016 1
O O34 2 0.4010 0.6912 0.3180 1
O O35 2 0.4033 0.1632 0.4029 1
O O36 2 0.4129 0.1954 0.8175 1
O O37 2 0.4212 0.9066 0.3032 1
O O38 2 0.4473 0.6815 0.4765 1
O O39 2 0.4538 0.1817 0.9762 1
O O40 2 0.4582 0.4028 0.8078 1
] | 1.663 | 0.4152 |
MP | Li6MnCo3(PO4)6 | data_[Li6Mn1Co3P6O24]
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
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 [P1]
_cell_length_a [8.4412]
_cell_length_b [8.4725]
_cell_length_c [8.6344]
_cell_angle_alpha [62.5644]
_cell_angle_beta [61.7559]
_cell_angle_gamma [62.4354]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6MnCo3(PO4)6]
_chemical_formula_sum '[Li6 Mn1 Co3 P6 O24]'
_cell_volume [458.5553]
_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 0.1593 0.7413 0.3560 1
Li Li1 1 0.2483 0.6469 0.8583 1
Li Li2 1 0.3414 0.1609 0.7309 1
Li Li3 1 0.5240 0.5027 0.4950 1
Li Li4 1 0.7452 0.3488 0.1565 1
Li Li5 1 0.9761 0.0077 0.9868 1
Mn Mn6 1 0.1461 0.1425 0.1499 1
Co Co7 1 0.3520 0.3506 0.3500 1
Co Co8 1 0.6464 0.6476 0.6366 1
Co Co9 1 0.8549 0.8622 0.8516 1
P P10 1 0.0420 0.4620 0.7452 1
P P11 1 0.2517 0.9473 0.5522 1
P P12 1 0.4565 0.7501 0.0406 1
P P13 1 0.5479 0.2527 0.9509 1
P P14 1 0.7508 0.0454 0.4600 1
P P15 1 0.9518 0.5502 0.2461 1
O O16 1 0.0259 0.6170 0.8032 1
O O17 1 0.0578 0.2675 0.8961 1
O O18 1 0.0935 0.9303 0.7452 1
O O19 1 0.1156 0.5122 0.3088 1
O O20 1 0.1949 0.9685 0.3988 1
O O21 1 0.2328 0.4424 0.5790 1
O O22 1 0.2628 0.9118 0.0740 1
O O23 1 0.3120 0.1122 0.5166 1
O O24 1 0.3787 0.1972 0.9867 1
O O25 1 0.4107 0.7544 0.5788 1
O O26 1 0.4413 0.5883 0.2291 1
O O27 1 0.4690 0.7040 0.8822 1
O O28 1 0.5179 0.3077 0.1150 1
O O29 1 0.5478 0.4208 0.7713 1
O O30 1 0.5910 0.2398 0.4367 1
O O31 1 0.6284 0.8003 0.9976 1
O O32 1 0.6945 0.8857 0.4863 1
O O33 1 0.7365 0.0930 0.9315 1
O O34 1 0.7606 0.5705 0.4037 1
O O35 1 0.8077 0.0119 0.6187 1
O O36 1 0.8695 0.5143 0.6924 1
O O37 1 0.9144 0.0664 0.2653 1
O O38 1 0.9593 0.7296 0.0770 1
O O39 1 0.9830 0.3845 0.1904 1
] | 0.488 | 0.2018 |
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