Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | AlFePO5 | data_[Al4Fe4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2278]
_cell_length_b [10.6472]
_cell_length_c [5.5597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlFePO5]
_chemical_formula_sum '[Al4 Fe4 P4 O20]'
_cell_volume [423.5166]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1422 0.6740 0.9445 1
Fe Fe1 4 0.4829 0.6445 0.3905 1
P P2 4 0.2770 0.0968 0.5696 1
O O3 4 0.1037 0.1739 0.6117 1
O O4 4 0.2168 0.5174 0.9037 1
O O5 4 0.2307 0.7235 0.2410 1
O O6 4 0.3788 0.0481 0.8177 1
O O7 4 0.4096 0.1806 0.4429 1
] | 0.523 | 0.0 | 0.2112 | 0.0 |
MP | LiAg(CO2)2 | data_[Li2Ag2C4O8]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [3.7923]
_cell_length_b [5.3280]
_cell_length_c [10.2399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5688]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiAg(CO2)2]
_chemical_formula_sum '[Li2 Ag2 C4 O8]'
_cell_volume [206.5005]
_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 0.0978 0.1916 0.3579 1
Ag Ag1 2 0.6673 0.3446 0.6537 1
C C2 2 0.1380 0.1642 0.0611 1
C C3 2 0.9382 0.2874 0.9386 1
O O4 2 0.1504 0.2821 0.1690 1
O O5 2 0.2750 0.0470 0.5376 1
O O6 2 0.8462 0.4837 0.4416 1
O O7 2 0.8872 0.1434 0.8405 1
] | 2.539 | 0.174 | 0.5091 | 0.1408 |
MP | NaTbO2 | data_[Na4Tb4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tb 1.1000 1.7500 0.9815
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.6432]
_cell_length_b [4.6432]
_cell_length_c [10.5135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [NaTbO2]
_chemical_formula_sum '[Na4 Tb4 O8]'
_cell_volume [226.6637]
_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 0.0000 1
Tb Tb1 4 0.0000 0.0000 0.5000 1
O O2 8 0.0000 0.0000 0.2799 1
] | 3.892 | 0.0 | 0.611 | 0.0 |
MP | MgSO8 | data_[Mg4S4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2975]
_cell_length_b [13.1306]
_cell_length_c [10.1006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgSO8]
_chemical_formula_sum '[Mg4 S4 O32]'
_cell_volume [604.5567]
_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 0.0011 0.0925 0.6914 1
S S1 4 0.3915 0.6038 0.1899 1
O O2 4 0.1645 0.5815 0.6635 1
O O3 4 0.2167 0.2179 0.8223 1
O O4 4 0.2247 0.5363 0.2368 1
O O5 4 0.2900 0.0906 0.2100 1
O O6 4 0.2981 0.5858 0.0263 1
O O7 4 0.3057 0.7110 0.2087 1
O O8 4 0.3333 0.6661 0.5502 1
O O9 4 0.4122 0.1408 0.6885 1
] | 0.214 | 0.778 | 0.1137 | 0.3914 |
MP | YCdCu2 | data_[Y2Cd2Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.8166]
_cell_length_b [11.5096]
_cell_length_c [16.3415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [YCdCu2]
_chemical_formula_sum '[Y2 Cd2 Cu4]'
_cell_volume [2034.4248]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.0000 0.0000 1
Cd Cd1 2 0.0000 0.5000 0.5000 1
Cu Cu2 4 0.2479 0.0000 0.0000 1
] | 0.379 | 1.97 | 0.1702 | 0.6517 |
MP | Ba2Sr6Ti7MnO24 | data_[Ba4Sr12Ti14Mn2O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [11.1896]
_cell_length_b [11.1967]
_cell_length_c [7.9083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [Ba2Sr6Ti7MnO24]
_chemical_formula_sum '[Ba4 Sr12 Ti14 Mn2 O48]'
_cell_volume [990.7993]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2486 0.0000 0.2486 1
Sr Sr1 4 0.0000 0.2486 0.7516 1
Sr Sr2 4 0.0000 0.2486 0.2483 1
Sr Sr3 4 0.2483 0.0000 0.7517 1
Ti Ti4 4 0.2500 0.2500 0.5026 1
Ti Ti5 4 0.2500 0.2500 0.9974 1
Ti Ti6 2 0.0000 0.0000 0.5048 1
Ti Ti7 2 0.0000 0.5000 0.5026 1
Ti Ti8 2 0.0000 0.5000 0.9972 1
Mn Mn9 2 0.0000 0.0000 0.9988 1
O O10 8 0.1217 0.1245 0.9953 1
O O11 8 0.1236 0.1257 0.5043 1
O O12 8 0.1241 0.3738 0.5043 1
O O13 8 0.1242 0.3736 0.9955 1
O O14 4 0.2500 0.2500 0.2492 1
O O15 4 0.2500 0.2500 0.7506 1
O O16 2 0.0000 0.0000 0.2452 1
O O17 2 0.0000 0.0000 0.7536 1
O O18 2 0.0000 0.5000 0.2496 1
O O19 2 0.0000 0.5000 0.7502 1
] | 1.042 | 0.016 | 0.3224 | 0.0221 |
MP | Ba4Bi2O | data_[Ba8Bi4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [5.3673]
_cell_length_b [5.3673]
_cell_length_c [18.9530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Ba4Bi2O]
_chemical_formula_sum '[Ba8 Bi4 O2]'
_cell_volume [545.9950]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.5000 0.4974 1
Ba Ba1 2 0.0000 0.0000 0.1759 1
Ba Ba2 2 0.0000 0.0000 0.8340 1
Bi Bi3 2 0.0000 0.0000 0.3607 1
Bi Bi4 2 0.0000 0.0000 0.6363 1
O O5 2 0.0000 0.0000 0.9811 1
] | 0.284 | 0.0 | 0.1393 | 0.0 |
MP | Ca2Zr5Ti2O16 | data_[Ca16Zr40Ti16O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Iba2]
_cell_length_a [10.2536]
_cell_length_b [15.3991]
_cell_length_c [15.4196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [45]
_chemical_formula_structural [Ca2Zr5Ti2O16]
_chemical_formula_sum '[Ca16 Zr40 Ti16 O128]'
_cell_volume [2434.6896]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1240 0.4180 0.9184 1
Ca Ca1 8 0.1257 0.0832 0.5837 1
Zr Zr2 8 0.1089 0.7322 0.5897 1
Zr Zr3 8 0.1103 0.2305 0.4131 1
Zr Zr4 8 0.1244 0.2353 0.7658 1
Zr Zr5 8 0.1385 0.4128 0.2675 1
Zr Zr6 8 0.1432 0.0898 0.2293 1
Ti Ti7 8 0.1201 0.4155 0.5850 1
Ti Ti8 8 0.1291 0.0783 0.9214 1
O O9 8 0.0014 0.1402 0.8314 1
O O10 8 0.0037 0.1843 0.1708 1
O O11 8 0.0043 0.3669 0.1656 1
O O12 8 0.0078 0.3171 0.3310 1
O O13 8 0.0431 0.1711 0.9928 1
O O14 8 0.0452 0.3274 0.5067 1
O O15 8 0.2055 0.4932 0.6714 1
O O16 8 0.2065 0.0066 0.8277 1
O O17 8 0.2439 0.3300 0.1836 1
O O18 8 0.2443 0.1650 0.1327 1
O O19 8 0.2446 0.1705 0.3164 1
O O20 8 0.2474 0.1682 0.8606 1
O O21 8 0.2489 0.3207 0.0002 1
O O22 8 0.2495 0.4624 0.4993 1
O O23 4 0.0000 0.0000 0.1797 1
O O24 4 0.0000 0.0000 0.4609 1
O O25 4 0.0000 0.5000 0.0372 1
O O26 4 0.0000 0.5000 0.3209 1
] | 3.119 | 0.001 | 0.5575 | 0.0024 |
MP | NbBr4 | data_[Nb4Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3604]
_cell_length_b [7.2847]
_cell_length_c [9.1770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.0943]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbBr4]
_chemical_formula_sum '[Nb4 Br16]'
_cell_volume [673.1095]
_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 0.2165 0.0000 1
Br Br1 8 0.0269 0.2404 0.2949 1
Br Br2 4 0.1753 0.5000 0.1469 1
Br Br3 4 0.2041 0.0000 0.1709 1
] | 0.873 | 0.0 | 0.2908 | 0.0 |
MP | BaCa4(CuN2)2 | data_[Ba4Ca16Cu8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [8.2830]
_cell_length_b [8.2830]
_cell_length_c [12.5150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [BaCa4(CuN2)2]
_chemical_formula_sum '[Ba4 Ca16 Cu8 N16]'
_cell_volume [858.6289]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.5000 0.3445 1
Ca Ca1 16 0.1190 0.1668 0.5873 1
Cu Cu2 8 0.1530 0.1530 0.2500 1
N N3 16 0.1256 0.1805 0.3969 1
] | 0.219 | 0.0 | 0.1156 | 0.0 |
MP | ReN(OF2)3 | data_[Re8N8O24F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
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 [P2_1/c]
_cell_length_a [12.2595]
_cell_length_b [10.2103]
_cell_length_c [10.6091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5848]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ReN(OF2)3]
_chemical_formula_sum '[Re8 N8 O24 F48]'
_cell_volume [1197.7550]
_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
[
Re Re0 4 0.1548 0.7305 0.5690 1
Re Re1 4 0.3460 0.2341 0.1800 1
N N2 4 0.0373 0.0234 0.3015 1
N N3 2 0.5000 0.0000 0.0000 1
N N4 2 0.5000 0.0000 0.5000 1
O O5 4 0.0490 0.0347 0.7586 1
O O6 4 0.1239 0.0811 0.3616 1
O O7 4 0.2229 0.1775 0.0381 1
O O8 4 0.2838 0.7294 0.2132 1
O O9 4 0.4018 0.5263 0.4311 1
O O10 4 0.4304 0.5821 0.9694 1
F F11 4 0.0062 0.6896 0.4012 1
F F12 4 0.0499 0.7455 0.6628 1
F F13 4 0.0893 0.5911 0.0448 1
F F14 4 0.1391 0.5587 0.6370 1
F F15 4 0.2061 0.6747 0.9451 1
F F16 4 0.2294 0.6065 0.4941 1
F F17 4 0.2521 0.1515 0.7400 1
F F18 4 0.3123 0.1411 0.3181 1
F F19 4 0.3441 0.0936 0.6011 1
F F20 4 0.4309 0.0659 0.2191 1
F F21 4 0.4490 0.2276 0.0829 1
F F22 4 0.4907 0.2016 0.8412 1
] | 2.626 | 0.0 | 0.5169 | 0.0 |
MP | Mn3(AsO7)2 | data_[Mn3As2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4213]
_cell_length_b [5.4304]
_cell_length_c [9.6702]
_cell_angle_alpha [95.7743]
_cell_angle_beta [91.2322]
_cell_angle_gamma [113.6510]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn3(AsO7)2]
_chemical_formula_sum '[Mn3 As2 O14]'
_cell_volume [258.8586]
_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
[
Mn Mn0 1 0.3896 0.2212 0.5111 1
Mn Mn1 1 0.4958 0.5047 0.0010 1
Mn Mn2 1 0.9954 0.0045 0.9990 1
As As3 1 0.4874 0.9340 0.7968 1
As As4 1 0.4971 0.0737 0.1995 1
O O5 1 0.0496 0.9192 0.4537 1
O O6 1 0.1159 0.2633 0.5935 1
O O7 1 0.1582 0.3677 0.0747 1
O O8 1 0.1596 0.9017 0.1485 1
O O9 1 0.2764 0.3680 0.3913 1
O O10 1 0.3410 0.1267 0.9061 1
O O11 1 0.3456 0.6135 0.8467 1
O O12 1 0.3866 0.9211 0.6289 1
O O13 1 0.5620 0.0634 0.3713 1
O O14 1 0.6472 0.3964 0.1540 1
O O15 1 0.6539 0.8845 0.0990 1
O O16 1 0.6540 0.4338 0.6012 1
O O17 1 0.8279 0.0963 0.8438 1
O O18 1 0.8305 0.6383 0.9244 1
] | 0.037 | 0.306 | 0.0298 | 0.2117 |
MP | K3CO3F | data_[K18C6O18F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [7.5801]
_cell_length_b [7.5801]
_cell_length_c [16.4692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [K3CO3F]
_chemical_formula_sum '[K18 C6 O18 F6]'
_cell_volume [819.5093]
_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 18 0.0000 0.4251 0.7500 1
C C1 6 0.0000 0.0000 0.2500 1
O O2 18 0.0000 0.1727 0.2500 1
F F3 6 0.0000 0.0000 0.0000 1
] | 3.846 | 0.007 | 0.6081 | 0.0115 |
MP | Li2GeN2 | data_[Li8Ge4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6054]
_cell_length_b [6.6841]
_cell_length_c [5.5493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3373]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2GeN2]
_chemical_formula_sum '[Li8 Ge4 N8]'
_cell_volume [207.7424]
_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 0.0540 0.6633 0.2266 1
Li Li1 4 0.3166 0.5972 0.9069 1
Ge Ge2 4 0.3499 0.1377 0.9255 1
N N3 4 0.2286 0.1488 0.6036 1
N N4 4 0.3031 0.6224 0.5495 1
] | 2.695 | 0.0 | 0.523 | 0.0 |
MP | LiH3CO3 | data_[Li4H12C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.0562]
_cell_length_b [6.6153]
_cell_length_c [4.8588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiH3CO3]
_chemical_formula_sum '[Li4 H12 C4 O12]'
_cell_volume [323.2306]
_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 0.0485 0.1191 0.7298 1
H H1 4 0.0226 0.5239 0.3425 1
H H2 4 0.1303 0.6056 0.1239 1
H H3 4 0.2148 0.6614 0.6246 1
C C4 4 0.1975 0.1131 0.2469 1
O O5 4 0.0331 0.6063 0.1735 1
O O6 4 0.0904 0.0776 0.1179 1
O O7 4 0.2120 0.0993 0.5059 1
] | 5.279 | 0.069 | 0.6868 | 0.0698 |
MP | Bi2S2O | data_[Bi4S4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9787]
_cell_length_b [3.9787]
_cell_length_c [14.2327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Bi2S2O]
_chemical_formula_sum '[Bi4 S4 O2]'
_cell_volume [225.3078]
_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
[
Bi Bi0 2 0.0000 0.5000 0.4105 1
Bi Bi1 2 0.0000 0.5000 0.8663 1
S S2 2 0.0000 0.5000 0.1057 1
S S3 2 0.0000 0.5000 0.6879 1
O O4 2 0.0000 0.0000 0.5000 1
] | 0.94 | 0.0 | 0.3038 | 0.0 |
MP | PrTlP2S7 | data_[Pr4Tl4P8S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8961]
_cell_length_b [12.5247]
_cell_length_c [9.1370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4486]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrTlP2S7]
_chemical_formula_sum '[Pr4 Tl4 P8 S28]'
_cell_volume [1132.4496]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.1437 0.6428 0.8922 1
Tl Tl1 4 0.3965 0.1893 0.3718 1
P P2 4 0.1882 0.0374 0.6977 1
P P3 4 0.2757 0.6000 0.5219 1
S S4 4 0.0223 0.5583 0.1794 1
S S5 4 0.0914 0.6643 0.5693 1
S S6 4 0.1492 0.1925 0.6468 1
S S7 4 0.2522 0.0542 0.9213 1
S S8 4 0.3372 0.5221 0.0705 1
S S9 4 0.3692 0.5559 0.7095 1
S S10 4 0.3724 0.7051 0.3900 1
] | 2.448 | 0.0 | 0.5007 | 0.0 |
MP | Sr2Tl2O5 | data_[Sr8Tl8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0990]
_cell_length_b [14.1241]
_cell_length_c [7.0852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2Tl2O5]
_chemical_formula_sum '[Sr8 Tl8 O20]'
_cell_volume [585.1689]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0631 0.2367 0.7622 1
Sr Sr1 4 0.4539 0.6133 0.3642 1
Tl Tl2 4 0.4550 0.6069 0.8633 1
Tl Tl3 2 0.0000 0.0000 0.0000 1
Tl Tl4 2 0.0000 0.0000 0.5000 1
O O5 4 0.1500 0.6390 0.5372 1
O O6 4 0.1661 0.6386 0.0357 1
O O7 4 0.2668 0.0541 0.8148 1
O O8 4 0.2921 0.0347 0.3236 1
O O9 4 0.3594 0.2343 0.5824 1
] | 1.24 | 0.007 | 0.3554 | 0.0115 |
MP | CaH16C4(NO)10 | data_[Ca2H32C8N20O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [9.3209]
_cell_length_b [12.7982]
_cell_length_c [7.7476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5154]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaH16C4(NO)10]
_chemical_formula_sum '[Ca2 H32 C8 N20 O20]'
_cell_volume [847.4589]
_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
H H1 4 0.0469 0.7482 0.4688 1
H H2 4 0.1483 0.1728 0.7897 1
H H3 4 0.1741 0.6937 0.1826 1
H H4 4 0.2312 0.0356 0.4634 1
H H5 4 0.2783 0.5295 0.1784 1
H H6 4 0.3556 0.1712 0.9019 1
H H7 4 0.3996 0.0669 0.2838 1
H H8 4 0.4971 0.1811 0.4001 1
C C9 4 0.1294 0.6078 0.9412 1
C C10 4 0.2564 0.1909 0.2725 1
N N11 4 0.1169 0.6913 0.0401 1
N N12 4 0.2217 0.5279 0.0361 1
N N13 4 0.2539 0.2090 0.8249 1
N N14 4 0.3509 0.5973 0.5343 1
N N15 4 0.3961 0.1424 0.3244 1
O O16 4 0.0563 0.6055 0.7629 1
O O17 4 0.1293 0.1423 0.1791 1
O O18 4 0.2227 0.5480 0.4423 1
O O19 4 0.3992 0.6611 0.4436 1
O O20 4 0.4262 0.5807 0.7063 1
] | 3.375 | 0.152 | 0.5764 | 0.1274 |
MP | YNb2NO5 | data_[Y4Nb8N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.2708]
_cell_length_b [14.9913]
_cell_length_c [5.9572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [YNb2NO5]
_chemical_formula_sum '[Y4 Nb8 N4 O20]'
_cell_volume [470.7123]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.2549 0.2519 0.7019 1
Y Y1 2 0.7355 0.2518 0.2946 1
Nb Nb2 2 0.2263 0.0820 0.1831 1
Nb Nb3 2 0.2544 0.4239 0.1843 1
Nb Nb4 2 0.7269 0.0869 0.8116 1
Nb Nb5 2 0.7759 0.4175 0.8167 1
N N6 2 0.0926 0.4934 0.8814 1
N N7 2 0.6075 0.1679 0.6100 1
O O8 2 0.0444 0.1508 0.9148 1
O O9 2 0.1034 0.1679 0.3811 1
O O10 2 0.3908 0.3337 0.3835 1
O O11 2 0.4033 0.0057 0.8682 1
O O12 2 0.4748 0.3477 0.9167 1
O O13 2 0.5393 0.1475 0.0880 1
O O14 2 0.5903 0.4948 0.1342 1
O O15 2 0.8979 0.3345 0.6086 1
O O16 2 0.9209 0.0047 0.1362 1
O O17 2 0.9609 0.3478 0.0851 1
] | 2.449 | 0.074 | 0.5008 | 0.0737 |
MP | CS3N4 | data_[C4S12N16]
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
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6766]
_cell_length_b [9.2801]
_cell_length_c [12.6977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3718]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CS3N4]
_chemical_formula_sum '[C4 S12 N16]'
_cell_volume [647.9736]
_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 4 0.3909 0.1706 0.7236 1
S S1 4 0.0559 0.6745 0.1266 1
S S2 4 0.1849 0.5926 0.6706 1
S S3 4 0.3427 0.7185 0.4989 1
N N4 4 0.2017 0.2278 0.7168 1
N N5 4 0.2145 0.6495 0.0387 1
N N6 4 0.2830 0.5771 0.5601 1
N N7 4 0.4068 0.6025 0.7762 1
] | 1.938 | 0.51 | 0.4482 | 0.2996 |
MP | ZnFe8Ni3O16 | data_[Zn4Fe32Ni12O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.8285]
_cell_length_b [11.8286]
_cell_length_c [8.3618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0646]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ZnFe8Ni3O16]
_chemical_formula_sum '[Zn4 Fe32 Ni12 O64]'
_cell_volume [1169.9475]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.2515 0.5000 0.2560 1
Zn Zn1 2 0.4961 0.5000 0.9988 1
Fe Fe2 4 0.0007 0.2474 0.7544 1
Fe Fe3 4 0.1242 0.2489 0.1244 1
Fe Fe4 4 0.2481 0.1274 0.8749 1
Fe Fe5 4 0.2493 0.2525 0.4904 1
Fe Fe6 4 0.3744 0.2509 0.1250 1
Fe Fe7 2 0.0006 0.5000 0.9975 1
Fe Fe8 2 0.1243 0.5000 0.6230 1
Fe Fe9 2 0.1249 0.0000 0.6266 1
Fe Fe10 2 0.2475 0.0000 0.2552 1
Fe Fe11 2 0.3728 0.0000 0.6257 1
Fe Fe12 2 0.3755 0.5000 0.6251 1
Ni Ni13 4 0.2502 0.3768 0.8760 1
Ni Ni14 4 0.4989 0.3761 0.3740 1
Ni Ni15 4 0.4989 0.1244 0.3760 1
O O16 4 0.0037 0.1139 0.6271 1
O O17 4 0.1200 0.2480 0.3593 1
O O18 4 0.1300 0.2477 0.8852 1
O O19 4 0.2483 0.1331 0.1177 1
O O20 4 0.2492 0.3591 0.1201 1
O O21 4 0.2496 0.1162 0.6305 1
O O22 4 0.2541 0.3786 0.6279 1
O O23 4 0.3653 0.2425 0.8877 1
O O24 4 0.3786 0.2511 0.3586 1
O O25 4 0.4936 0.1156 0.6262 1
O O26 4 0.4995 0.3580 0.1283 1
O O27 4 0.4998 0.1338 0.1262 1
O O28 2 0.1148 0.5000 0.3946 1
O O29 2 0.1215 0.0000 0.3907 1
O O30 2 0.1270 0.5000 0.8604 1
O O31 2 0.1394 0.0000 0.8617 1
O O32 2 0.3644 0.0000 0.8652 1
O O33 2 0.3658 0.5000 0.8546 1
O O34 2 0.3760 0.0000 0.3914 1
O O35 2 0.3849 0.5000 0.3963 1
] | 1.021 | 0.102 | 0.3187 | 0.0943 |
MP | Ba3(YI6)2 | data_[Ba6Y4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [13.3184]
_cell_length_b [13.3184]
_cell_length_c [8.0132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ba3(YI6)2]
_chemical_formula_sum '[Ba6 Y4 I24]'
_cell_volume [1421.3856]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1818 0.3182 0.5000 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Y Y2 4 0.1366 0.6366 0.0000 1
I I3 16 0.0521 0.7857 0.2643 1
I I4 4 0.0000 0.5000 0.2395 1
I I5 4 0.2002 0.2998 0.0000 1
] | 2.582 | 0.093 | 0.513 | 0.0879 |
MP | Li2FeP4O13 | data_[Li4Fe2P8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1096]
_cell_length_b [8.0219]
_cell_length_c [13.7533]
_cell_angle_alpha [79.7567]
_cell_angle_beta [83.5258]
_cell_angle_gamma [80.8170]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2FeP4O13]
_chemical_formula_sum '[Li4 Fe2 P8 O26]'
_cell_volume [545.5680]
_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 0.0759 0.3261 0.0060 1
Li Li1 2 0.3471 0.3291 0.4721 1
Fe Fe2 2 0.4305 0.0558 0.2591 1
P P3 2 0.0043 0.0976 0.8464 1
P P4 2 0.1292 0.7933 0.6411 1
P P5 2 0.2969 0.6674 0.3014 1
P P6 2 0.3496 0.5752 0.8201 1
O O7 2 0.0323 0.7470 0.2470 1
O O8 2 0.0719 0.8273 0.0589 1
O O9 2 0.1435 0.6420 0.7378 1
O O10 2 0.1543 0.0404 0.1686 1
O O11 2 0.1725 0.1493 0.3644 1
O O12 2 0.1934 0.5286 0.9171 1
O O13 2 0.2324 0.5267 0.3814 1
O O14 2 0.2607 0.7194 0.5516 1
O O15 2 0.2713 0.9357 0.6635 1
O O16 2 0.3058 0.0361 0.8447 1
O O17 2 0.4157 0.8127 0.3297 1
O O18 2 0.4545 0.2986 0.1855 1
O O19 2 0.4959 0.6009 0.2109 1
] | 0.042 | 0.074 | 0.0329 | 0.0737 |
MP | Ho2Ge2O7 | data_[Ho8Ge8O28]
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 [P-1]
_cell_length_a [6.8056]
_cell_length_b [6.8276]
_cell_length_c [12.4048]
_cell_angle_alpha [94.8718]
_cell_angle_beta [91.7601]
_cell_angle_gamma [91.8729]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ho2Ge2O7]
_chemical_formula_sum '[Ho8 Ge8 O28]'
_cell_volume [573.6828]
_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
[
Ho Ho0 2 0.0515 0.3315 0.1125 1
Ho Ho1 2 0.1135 0.0921 0.3571 1
Ho Ho2 2 0.3160 0.8324 0.1148 1
Ho Ho3 2 0.3726 0.2129 0.6311 1
Ge Ge4 2 0.1394 0.6229 0.3772 1
Ge Ge5 2 0.1647 0.1427 0.8840 1
Ge Ge6 2 0.3866 0.7255 0.5986 1
Ge Ge7 2 0.4850 0.6620 0.8324 1
O O8 2 0.0055 0.6668 0.0799 1
O O9 2 0.0114 0.0245 0.1849 1
O O10 2 0.0457 0.2185 0.5736 1
O O11 2 0.0655 0.4023 0.3028 1
O O12 2 0.2231 0.9124 0.6273 1
O O13 2 0.2450 0.0933 0.0143 1
O O14 2 0.2854 0.7111 0.9148 1
O O15 2 0.2880 0.7961 0.3113 1
O O16 2 0.2978 0.5578 0.4861 1
O O17 2 0.3419 0.4968 0.1192 1
O O18 2 0.3660 0.2103 0.8106 1
O O19 2 0.3882 0.1356 0.2184 1
O O20 2 0.3991 0.5455 0.6955 1
O O21 2 0.4027 0.1570 0.4499 1
] | 3.658 | 0.056 | 0.5959 | 0.0594 |
MP | TlMo3Br7 | data_[Tl8Mo24Br56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P222]
_cell_length_a [14.2711]
_cell_length_b [14.2816]
_cell_length_c [14.3797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [16]
_chemical_formula_structural [TlMo3Br7]
_chemical_formula_sum '[Tl8 Mo24 Br56]'
_cell_volume [2930.7806]
_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
[
Tl Tl0 4 0.2573 0.2531 0.2506 1
Tl Tl1 1 0.0000 0.0000 0.5000 1
Tl Tl2 1 0.0000 0.5000 0.0000 1
Tl Tl3 1 0.0000 0.5000 0.5000 1
Tl Tl4 1 0.5000 0.0000 0.0000 1
Mo Mo5 4 0.1305 0.2813 0.7917 1
Mo Mo6 4 0.2096 0.1299 0.7189 1
Mo Mo7 4 0.2204 0.2919 0.6300 1
Mo Mo8 4 0.2824 0.2086 0.8698 1
Mo Mo9 4 0.2927 0.3717 0.7807 1
Mo Mo10 4 0.3726 0.2200 0.7089 1
Br Br11 4 0.0403 0.3263 0.1518 1
Br Br12 4 0.0591 0.2044 0.6416 1
Br Br13 4 0.1210 0.1200 0.8791 1
Br Br14 4 0.1409 0.4417 0.7036 1
Br Br15 4 0.1518 0.0404 0.3262 1
Br Br16 4 0.1744 0.3478 0.4599 1
Br Br17 4 0.2053 0.3592 0.9408 1
Br Br18 4 0.2997 0.1417 0.5604 1
Br Br19 4 0.3262 0.1517 0.0398 1
Br Br20 4 0.3468 0.4593 0.1758 1
Br Br21 4 0.3603 0.0586 0.7953 1
Br Br22 4 0.3810 0.3806 0.6205 1
Br Br23 4 0.4416 0.2993 0.8588 1
Br Br24 4 0.4586 0.1759 0.3460 1
] | 2.144 | 0.002 | 0.4706 | 0.0042 |
MP | Mn3Co3(TeO6)2 | data_[Mn9Co9Te6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.8324]
_cell_length_b [8.8324]
_cell_length_c [10.7569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Mn3Co3(TeO6)2]
_chemical_formula_sum '[Mn9 Co9 Te6 O36]'
_cell_volume [726.7380]
_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 9 0.0385 0.7763 0.2132 1
Co Co1 9 0.1082 0.3995 0.4531 1
Te Te2 3 0.0000 0.0000 0.5050 1
Te Te3 3 0.0000 0.0000 0.9964 1
O O4 9 0.0295 0.8435 0.8834 1
O O5 9 0.0370 0.8351 0.4053 1
O O6 9 0.1591 0.4657 0.2683 1
O O7 9 0.1716 0.4805 0.7758 1
] | 1.445 | 0.01 | 0.386 | 0.0152 |
MP | Rb2Ti(WO4)3 | data_[Rb4Ti2W6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.6431]
_cell_length_b [7.3897]
_cell_length_c [7.3236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6784]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Rb2Ti(WO4)3]
_chemical_formula_sum '[Rb4 Ti2 W6 O24]'
_cell_volume [562.6853]
_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 0.1421 0.9643 0.3905 1
Ti Ti1 2 0.0000 0.4986 0.0000 1
W W2 4 0.2497 0.2482 0.0001 1
W W3 2 0.0000 0.4981 0.5000 1
O O4 4 0.0610 0.5013 0.3144 1
O O5 4 0.1258 0.6865 0.6871 1
O O6 4 0.1265 0.3133 0.6870 1
O O7 4 0.1268 0.6871 0.0608 1
O O8 4 0.1273 0.3134 0.0622 1
O O9 4 0.1873 0.9996 0.9391 1
] | 2.823 | 0.0 | 0.5339 | 0.0 |
MP | KCd(PO3)3 | data_[K2Cd2P6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [6.9020]
_cell_length_b [6.9020]
_cell_length_c [10.3405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [KCd(PO3)3]
_chemical_formula_sum '[K2 Cd2 P6 O18]'
_cell_volume [426.6052]
_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 0.0000 1
Cd Cd1 2 0.6667 0.3333 0.0000 1
P P2 6 0.0623 0.4417 0.7500 1
O O3 12 0.3927 0.0547 0.6249 1
O O4 6 0.1428 0.4377 0.2500 1
] | 4.13 | 0.0 | 0.6256 | 0.0 |
MP | CdH8C2Br3N | data_[Cd4H32C8Br12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1363]
_cell_length_b [14.0238]
_cell_length_c [7.0739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2512]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH8C2Br3N]
_chemical_formula_sum '[Cd4 H32 C8 Br12 N4]'
_cell_volume [899.1026]
_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
[
Cd Cd0 4 0.2172 0.2461 0.5224 1
H H1 4 0.1270 0.5855 0.5902 1
H H2 4 0.1411 0.6501 0.8931 1
H H3 4 0.1427 0.5244 0.9441 1
H H4 4 0.2222 0.0117 0.1624 1
H H5 4 0.3122 0.5908 0.9635 1
H H6 4 0.3421 0.6830 0.6233 1
H H7 4 0.3670 0.5807 0.4749 1
H H8 4 0.4483 0.5833 0.7195 1
C C9 4 0.2017 0.5832 0.8850 1
C C10 4 0.3536 0.6053 0.6189 1
Br Br11 4 0.0001 0.6678 0.2805 1
Br Br12 4 0.2105 0.0953 0.7799 1
Br Br13 4 0.4168 0.1609 0.3073 1
N N14 4 0.2180 0.5615 0.6804 1
] | 3.377 | 0.066 | 0.5765 | 0.0675 |
MP | CsLu3F10 | data_[Cs8Lu24F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Lu 1.2700 1.7500 1.0010
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [8.5343]
_cell_length_b [13.4279]
_cell_length_c [16.1459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [CsLu3F10]
_chemical_formula_sum '[Cs8 Lu24 F80]'
_cell_volume [1850.2806]
_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 4 0.0000 0.0000 0.0000 1
Cs Cs1 4 0.0000 0.0000 0.5000 1
Lu Lu2 16 0.2480 0.2282 0.8864 1
Lu Lu3 8 0.2500 0.0027 0.2500 1
F F4 16 0.2135 0.1313 0.3274 1
F F5 16 0.2403 0.0653 0.6291 1
F F6 16 0.2497 0.1616 0.0126 1
F F7 8 0.0000 0.0033 0.7699 1
F F8 8 0.0000 0.2122 0.8937 1
F F9 8 0.0000 0.2257 0.6129 1
F F10 8 0.2500 0.1824 0.7500 1
] | 6.741 | 0.0 | 0.7487 | 0.0 |
MP | KTaW2O9 | data_[K3Ta3W6O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.9094]
_cell_length_b [13.0362]
_cell_length_c [13.0510]
_cell_angle_alpha [60.0879]
_cell_angle_beta [89.9722]
_cell_angle_gamma [89.9743]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KTaW2O9]
_chemical_formula_sum '[K3 Ta3 W6 O27]'
_cell_volume [576.5309]
_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
[
K K0 1 0.8155 0.4988 0.5002 1
K K1 1 0.9946 0.8285 0.8218 1
K K2 1 0.9948 0.1763 0.1764 1
Ta Ta3 1 0.4390 0.1662 0.6660 1
Ta Ta4 1 0.4655 0.6648 0.6668 1
Ta Ta5 1 0.4656 0.3337 0.3391 1
W W6 1 0.4234 0.3325 0.8344 1
W W7 1 0.4253 0.8344 0.3338 1
W W8 1 0.4254 0.6683 0.1650 1
W W9 1 0.4859 0.4993 0.0013 1
W W10 1 0.4874 0.0004 0.5009 1
W W11 1 0.4905 0.0012 0.9997 1
O O12 1 0.4554 0.9565 0.3749 1
O O13 1 0.4564 0.3772 0.9582 1
O O14 1 0.4565 0.0361 0.6241 1
O O15 1 0.4566 0.4917 0.7122 1
O O16 1 0.4567 0.6259 0.0415 1
O O17 1 0.4568 0.2977 0.5027 1
O O18 1 0.4571 0.7095 0.4924 1
O O19 1 0.4579 0.9560 0.1672 1
O O20 1 0.4579 0.5085 0.2869 1
O O21 1 0.4585 0.3811 0.1626 1
O O22 1 0.4585 0.1653 0.9611 1
O O23 1 0.4586 0.6225 0.8348 1
O O24 1 0.4586 0.8346 0.6186 1
O O25 1 0.4587 0.1644 0.3783 1
O O26 1 0.4590 0.2846 0.7196 1
O O27 1 0.4594 0.0409 0.8399 1
O O28 1 0.4599 0.8350 0.0432 1
O O29 1 0.4601 0.7151 0.2838 1
O O30 1 0.9501 0.3288 0.8422 1
O O31 1 0.9508 0.8356 0.3296 1
O O32 1 0.9516 0.6719 0.1607 1
O O33 1 0.9536 0.1564 0.6692 1
O O34 1 0.9588 0.6603 0.6613 1
O O35 1 0.9589 0.3386 0.3310 1
O O36 1 0.9626 0.5027 0.9984 1
O O37 1 0.9631 0.9993 0.4959 1
O O38 1 0.9648 0.9996 0.0044 1
] | 1.428 | 0.0 | 0.3836 | 0.0 |
MP | Zr4MnO9 | data_[Zr4Mn1O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2194]
_cell_length_b [6.1386]
_cell_length_c [6.3054]
_cell_angle_alpha [80.9558]
_cell_angle_beta [66.8916]
_cell_angle_gamma [68.1345]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr4MnO9]
_chemical_formula_sum '[Zr4 Mn1 O9]'
_cell_volume [172.4349]
_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 0.4268 0.7993 0.4128 1
Zr Zr1 1 0.5597 0.2233 0.6345 1
Zr Zr2 1 0.8337 0.6088 0.7695 1
Zr Zr3 1 0.9450 0.0314 0.0074 1
Mn Mn4 1 0.1951 0.3620 0.2108 1
O O5 1 0.1378 0.3074 0.8772 1
O O6 1 0.1814 0.9930 0.2159 1
O O7 1 0.2436 0.5325 0.4893 1
O O8 1 0.4292 0.8581 0.7438 1
O O9 1 0.5813 0.0965 0.3393 1
O O10 1 0.6074 0.3467 0.9376 1
O O11 1 0.7723 0.4697 0.4891 1
O O12 1 0.8073 0.7219 0.0874 1
O O13 1 0.9296 0.9494 0.6854 1
] | 2.946 | 0.048 | 0.5439 | 0.0526 |
MP | Tl2CO3 | data_[Tl8C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0259]
_cell_length_b [5.5041]
_cell_length_c [7.7288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2CO3]
_chemical_formula_sum '[Tl8 C4 O12]'
_cell_volume [469.0582]
_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 0.0947 0.0000 0.3073 1
Tl Tl1 4 0.1388 0.5000 0.7719 1
C C2 4 0.1650 0.5000 0.1945 1
O O3 8 0.1634 0.2948 0.1069 1
O O4 4 0.1669 0.5000 0.3634 1
] | 2.909 | 0.0 | 0.5409 | 0.0 |
MP | Li6Co5(P2O7)4 | data_[Li12Co10P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.0697]
_cell_length_b [10.4941]
_cell_length_c [12.8868]
_cell_angle_alpha [87.7931]
_cell_angle_beta [73.6723]
_cell_angle_gamma [65.8458]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li6Co5(P2O7)4]
_chemical_formula_sum '[Li12 Co10 P16 O56]'
_cell_volume [1069.9166]
_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 0.0836 0.8713 0.4407 1
Li Li1 2 0.1047 0.8623 0.9457 1
Li Li2 2 0.1137 0.4034 0.1808 1
Li Li3 2 0.1312 0.4023 0.6696 1
Li Li4 2 0.1822 0.9905 0.2244 1
Li Li5 1 0.5000 0.5000 0.0000 1
Li Li6 1 0.5000 0.5000 0.5000 1
Co Co7 2 0.0978 0.2863 0.3898 1
Co Co8 2 0.0982 0.2896 0.8949 1
Co Co9 2 0.1945 0.0090 0.7380 1
Co Co10 2 0.4871 0.2450 0.4336 1
Co Co11 2 0.4985 0.2413 0.9318 1
P P12 2 0.1792 0.7003 0.2090 1
P P13 2 0.1921 0.5549 0.4013 1
P P14 2 0.1925 0.7033 0.7093 1
P P15 2 0.2028 0.5509 0.8988 1
P P16 2 0.2840 0.0407 0.4708 1
P P17 2 0.2901 0.0396 0.9672 1
P P18 2 0.4457 0.1899 0.6898 1
P P19 2 0.4562 0.1936 0.1865 1
O O20 2 0.0639 0.6316 0.1964 1
O O21 2 0.0639 0.6471 0.6999 1
O O22 2 0.0731 0.8526 0.2643 1
O O23 2 0.0813 0.4895 0.3771 1
O O24 2 0.0845 0.6924 0.4747 1
O O25 2 0.0885 0.6889 0.9701 1
O O26 2 0.0967 0.4828 0.8710 1
O O27 2 0.1026 0.8547 0.7666 1
O O28 2 0.1372 0.0379 0.4354 1
O O29 2 0.1455 0.0396 0.9230 1
O O30 2 0.2695 0.2251 0.2401 1
O O31 2 0.2701 0.1869 0.7436 1
O O32 2 0.2716 0.1918 0.4771 1
O O33 2 0.2762 0.1903 0.9774 1
O O34 2 0.2798 0.6058 0.2899 1
O O35 2 0.2924 0.6009 0.7874 1
O O36 2 0.2950 0.9621 0.0687 1
O O37 2 0.3041 0.9644 0.5731 1
O O38 2 0.3134 0.6887 0.1045 1
O O39 2 0.3252 0.6857 0.6020 1
O O40 2 0.3360 0.4553 0.4415 1
O O41 2 0.3408 0.4527 0.9438 1
O O42 2 0.4300 0.2985 0.6067 1
O O43 2 0.4424 0.8264 0.7317 1
O O44 2 0.4535 0.9626 0.3772 1
O O45 2 0.4577 0.8086 0.2322 1
O O46 2 0.4649 0.9628 0.8755 1
O O47 2 0.4808 0.2881 0.0975 1
] | 2.366 | 0.059 | 0.4929 | 0.0618 |
MP | LiCo3(SiO4)2 | data_[Li3Co9Si6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0288]
_cell_length_b [8.8107]
_cell_length_c [13.3834]
_cell_angle_alpha [108.9950]
_cell_angle_beta [98.9345]
_cell_angle_gamma [91.0166]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCo3(SiO4)2]
_chemical_formula_sum '[Li3 Co9 Si6 O24]'
_cell_volume [552.4016]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.3879 0.6132 0.6831 1
Li Li1 1 0.4881 0.1129 0.8533 1
Li Li2 1 0.7127 0.3466 0.3613 1
Co Co3 1 0.2119 0.4506 0.1826 1
Co Co4 1 0.2678 0.2145 0.4921 1
Co Co5 1 0.2796 0.8659 0.3379 1
Co Co6 1 0.6103 0.5218 0.0391 1
Co Co7 1 0.6855 0.9233 0.1876 1
Co Co8 1 0.8752 0.7061 0.5357 1
Co Co9 1 0.9163 0.5978 0.8421 1
Co Co10 1 0.9510 0.1254 0.6886 1
Co Co11 1 0.9904 0.0141 0.9971 1
Si Si12 1 0.0352 0.3151 0.9337 1
Si Si13 1 0.1873 0.1473 0.2533 1
Si Si14 1 0.4066 0.9328 0.5951 1
Si Si15 1 0.4706 0.7960 0.9408 1
Si Si16 1 0.7547 0.6483 0.2828 1
Si Si17 1 0.8302 0.4100 0.5995 1
O O18 1 0.0236 0.2605 0.6019 1
O O19 1 0.0345 0.5518 0.5887 1
O O20 1 0.0349 0.2036 0.3583 1
O O21 1 0.0919 0.9067 0.6159 1
O O22 1 0.1636 0.2304 0.8269 1
O O23 1 0.2775 0.6554 0.8421 1
O O24 1 0.2855 0.3925 0.0348 1
O O25 1 0.3367 0.9691 0.9606 1
O O26 1 0.3616 0.2964 0.2418 1
O O27 1 0.3833 0.9957 0.4902 1
O O28 1 0.4023 0.0135 0.2680 1
O O29 1 0.4246 0.6582 0.2648 1
O O30 1 0.5269 0.7471 0.0509 1
O O31 1 0.5363 0.7559 0.5726 1
O O32 1 0.5827 0.3476 0.4981 1
O O33 1 0.5847 0.0653 0.7003 1
O O34 1 0.7020 0.4886 0.7092 1
O O35 1 0.7664 0.8107 0.9024 1
O O36 1 0.8353 0.5123 0.1760 1
O O37 1 0.8365 0.1854 0.9573 1
O O38 1 0.8480 0.4667 0.9270 1
O O39 1 0.8562 0.5977 0.3895 1
O O40 1 0.8870 0.8250 0.2920 1
O O41 1 0.9540 0.0538 0.1460 1
] | 0.005 | 0.068 | 0.0061 | 0.069 |
MP | KBaAsO4 | data_[K4Ba4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9242]
_cell_length_b [5.9938]
_cell_length_c [10.4847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KBaAsO4]
_chemical_formula_sum '[K4 Ba4 As4 O16]'
_cell_volume [497.9782]
_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 0.1660 0.7500 0.4193 1
Ba Ba1 4 0.0046 0.2500 0.1984 1
As As2 4 0.2293 0.7500 0.0818 1
O O3 8 0.2031 0.0131 0.6597 1
O O4 4 0.0116 0.7500 0.0762 1
O O5 4 0.1915 0.2500 0.4277 1
] | 3.841 | 0.0 | 0.6078 | 0.0 |
MP | Li2MnN2 | data_[Li2Mn1N2]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.0263]
_cell_length_b [3.0263]
_cell_length_c [5.4232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li2MnN2]
_chemical_formula_sum '[Li2 Mn1 N2]'
_cell_volume [43.0145]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3333 0.6667 0.6463 1
Mn Mn1 1 0.0000 0.0000 0.0000 1
N N2 2 0.3333 0.6667 0.1993 1
] | 0.492 | 0.031 | 0.2029 | 0.0374 |
MP | La(YS2)3 | data_[La2Y6S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.1487]
_cell_length_b [4.0249]
_cell_length_c [11.4222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8569]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [La(YS2)3]
_chemical_formula_sum '[La2 Y6 S12]'
_cell_volume [485.0289]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0507 0.7500 0.6956 1
Y Y1 2 0.1611 0.7500 0.0874 1
Y Y2 2 0.3203 0.2500 0.4992 1
Y Y3 2 0.4441 0.7500 0.8336 1
S S4 2 0.0821 0.2500 0.9067 1
S S5 2 0.1193 0.7500 0.4632 1
S S6 2 0.1970 0.2500 0.2486 1
S S7 2 0.2678 0.2500 0.7299 1
S S8 2 0.3929 0.7500 0.0563 1
S S9 2 0.4792 0.7500 0.6123 1
] | 1.084 | 0.0 | 0.3297 | 0.0 |
MP | CaCdO2 | data_[Ca1Cd1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.4000]
_cell_length_b [3.4000]
_cell_length_c [4.8033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaCdO2]
_chemical_formula_sum '[Ca1 Cd1 O2]'
_cell_volume [55.5267]
_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
[
Ca Ca0 1 0.5000 0.5000 0.5000 1
Cd Cd1 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
] | 0.375 | 0.0 | 0.169 | 0.0 |
MP | LiAl(GeO3)2 | data_[Li4Al4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4588]
_cell_length_b [8.4905]
_cell_length_c [9.5963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1415]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiAl(GeO3)2]
_chemical_formula_sum '[Li4 Al4 Ge8 O24]'
_cell_volume [436.3876]
_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 0.2952 0.7171 0.4920 1
Al Al1 4 0.2497 0.0866 0.4954 1
Ge Ge2 4 0.0540 0.1129 0.7793 1
Ge Ge3 4 0.4311 0.0844 0.2094 1
O O4 4 0.0356 0.5982 0.9099 1
O O5 4 0.1177 0.1896 0.3256 1
O O6 4 0.2093 0.5676 0.6431 1
O O7 4 0.3015 0.5107 0.3593 1
O O8 4 0.4109 0.2429 0.6108 1
O O9 4 0.4568 0.5727 0.1028 1
] | 3.586 | 0.042 | 0.5911 | 0.0474 |
MP | La7SmMnFe7O20 | data_[La28Sm4Mn4Fe28O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
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 [11.0345]
_cell_length_b [11.8287]
_cell_length_c [17.7999]
_cell_angle_alpha [109.3962]
_cell_angle_beta [107.9596]
_cell_angle_gamma [90.0654]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La7SmMnFe7O20]
_chemical_formula_sum '[La28 Sm4 Mn4 Fe28 O80]'
_cell_volume [2070.7418]
_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
[
La La0 1 0.0562 0.8165 0.6122 1
La La1 1 0.0563 0.3154 0.6130 1
La La2 1 0.0572 0.8127 0.1090 1
La La3 1 0.0595 0.3147 0.1107 1
La La4 1 0.1948 0.4531 0.3885 1
La La5 1 0.1952 0.4540 0.8891 1
La La6 1 0.1970 0.9541 0.3898 1
La La7 1 0.3064 0.0470 0.6117 1
La La8 1 0.3068 0.5455 0.6104 1
La La9 1 0.3074 0.0474 0.1110 1
La La10 1 0.4449 0.6847 0.3867 1
La La11 1 0.4449 0.1846 0.8886 1
La La12 1 0.4451 0.1851 0.3887 1
La La13 1 0.4495 0.6854 0.8890 1
La La14 1 0.5535 0.3161 0.1097 1
La La15 1 0.5557 0.8148 0.1106 1
La La16 1 0.5560 0.8142 0.6111 1
La La17 1 0.5571 0.3156 0.6131 1
La La18 1 0.6946 0.4544 0.3904 1
La La19 1 0.6952 0.9556 0.3895 1
La La20 1 0.6982 0.9505 0.8883 1
La La21 1 0.8064 0.0470 0.6120 1
La La22 1 0.8071 0.0467 0.1110 1
La La23 1 0.8080 0.5476 0.6139 1
La La24 1 0.8082 0.5431 0.1072 1
La La25 1 0.9463 0.1856 0.8886 1
La La26 1 0.9468 0.6846 0.3906 1
La La27 1 0.9472 0.1865 0.3900 1
Sm Sm28 1 0.1975 0.9579 0.8919 1
Sm Sm29 1 0.3080 0.5439 0.1085 1
Sm Sm30 1 0.6983 0.4558 0.8901 1
Sm Sm31 1 0.9455 0.6836 0.8895 1
Mn Mn32 1 0.1400 0.6569 0.7530 1
Mn Mn33 1 0.6377 0.6521 0.2490 1
Mn Mn34 1 0.6399 0.1539 0.2495 1
Mn Mn35 1 0.8914 0.8454 0.2496 1
Fe Fe36 1 0.1377 0.1470 0.2490 1
Fe Fe37 1 0.1383 0.1477 0.7508 1
Fe Fe38 1 0.1403 0.6466 0.2485 1
Fe Fe39 1 0.2426 0.7492 0.9981 1
Fe Fe40 1 0.2450 0.2503 0.9994 1
Fe Fe41 1 0.2451 0.7499 0.5001 1
Fe Fe42 1 0.2456 0.2505 0.5005 1
Fe Fe43 1 0.3858 0.8502 0.2478 1
Fe Fe44 1 0.3866 0.8522 0.7509 1
Fe Fe45 1 0.3870 0.3542 0.2495 1
Fe Fe46 1 0.3917 0.3528 0.7518 1
Fe Fe47 1 0.4940 0.9985 0.9989 1
Fe Fe48 1 0.4942 0.5002 0.9996 1
Fe Fe49 1 0.4951 0.5003 0.5005 1
Fe Fe50 1 0.4954 0.0004 0.5006 1
Fe Fe51 1 0.6391 0.1500 0.7519 1
Fe Fe52 1 0.6405 0.6474 0.7518 1
Fe Fe53 1 0.7444 0.7497 0.5006 1
Fe Fe54 1 0.7444 0.2490 0.9984 1
Fe Fe55 1 0.7445 0.2504 0.5007 1
Fe Fe56 1 0.7449 0.7495 0.9999 1
Fe Fe57 1 0.8864 0.3547 0.7520 1
Fe Fe58 1 0.8878 0.3530 0.2491 1
Fe Fe59 1 0.8915 0.8521 0.7521 1
Fe Fe60 1 0.9944 0.0002 0.4999 1
Fe Fe61 1 0.9945 0.9976 0.9982 1
Fe Fe62 1 0.9945 0.4996 0.5012 1
Fe Fe63 1 0.9950 0.5005 0.9988 1
O O64 1 0.0447 0.5244 0.6412 1
O O65 1 0.0463 0.5241 0.1389 1
O O66 1 0.0471 0.0245 0.1386 1
O O67 1 0.0491 0.0257 0.6401 1
O O68 1 0.0791 0.3189 0.7510 1
O O69 1 0.0813 0.3197 0.2491 1
O O70 1 0.0839 0.8205 0.2495 1
O O71 1 0.0879 0.8292 0.7555 1
O O72 1 0.1085 0.8632 0.9716 1
O O73 1 0.1130 0.8671 0.4787 1
O O74 1 0.1135 0.3683 0.4794 1
O O75 1 0.1161 0.3693 0.9806 1
O O76 1 0.1331 0.6327 0.5209 1
O O77 1 0.1340 0.1325 0.5213 1
O O78 1 0.1355 0.1287 0.0190 1
O O79 1 0.1372 0.6330 0.0257 1
O O80 1 0.1431 0.6301 0.8604 1
O O81 1 0.1588 0.1345 0.8609 1
O O82 1 0.1595 0.6357 0.3592 1
O O83 1 0.1595 0.1357 0.3599 1
O O84 1 0.2957 0.8665 0.1384 1
O O85 1 0.2980 0.3665 0.1390 1
O O86 1 0.2980 0.8646 0.6403 1
O O87 1 0.3001 0.3638 0.6405 1
O O88 1 0.3315 0.1820 0.2499 1
O O89 1 0.3316 0.1811 0.7499 1
O O90 1 0.3318 0.6777 0.7503 1
O O91 1 0.3321 0.6743 0.2438 1
O O92 1 0.3575 0.8613 0.9736 1
O O93 1 0.3623 0.3622 0.4789 1
O O94 1 0.3631 0.8610 0.4785 1
O O95 1 0.3644 0.3618 0.9790 1
O O96 1 0.3836 0.6402 0.0241 1
O O97 1 0.3836 0.1391 0.0199 1
O O98 1 0.3839 0.6389 0.5219 1
O O99 1 0.3844 0.1383 0.5212 1
O O100 1 0.3984 0.9744 0.8595 1
O O101 1 0.4064 0.4769 0.8604 1
O O102 1 0.4075 0.4753 0.3607 1
O O103 1 0.4078 0.9722 0.3589 1
O O104 1 0.5354 0.5232 0.1387 1
O O105 1 0.5437 0.0223 0.1383 1
O O106 1 0.5487 0.0267 0.6412 1
O O107 1 0.5492 0.5257 0.6406 1
O O108 1 0.5799 0.8174 0.7498 1
O O109 1 0.5803 0.3228 0.2494 1
O O110 1 0.5816 0.8225 0.2501 1
O O111 1 0.5875 0.3253 0.7557 1
O O112 1 0.6119 0.8648 0.9767 1
O O113 1 0.6123 0.3669 0.4790 1
O O114 1 0.6134 0.8674 0.4799 1
O O115 1 0.6142 0.3670 0.9749 1
O O116 1 0.6343 0.6293 0.0198 1
O O117 1 0.6345 0.1304 0.0213 1
O O118 1 0.6346 0.1333 0.5233 1
O O119 1 0.6351 0.6330 0.5236 1
O O120 1 0.6540 0.1345 0.3608 1
O O121 1 0.6541 0.6338 0.3610 1
O O122 1 0.6567 0.1314 0.8599 1
O O123 1 0.6577 0.6312 0.8602 1
O O124 1 0.7943 0.8656 0.1386 1
O O125 1 0.7964 0.3644 0.1388 1
O O126 1 0.7973 0.3657 0.6409 1
O O127 1 0.8017 0.8634 0.6416 1
O O128 1 0.8310 0.6750 0.2490 1
O O129 1 0.8317 0.1808 0.7505 1
O O130 1 0.8323 0.1794 0.2497 1
O O131 1 0.8371 0.6812 0.7558 1
O O132 1 0.8604 0.3630 0.9755 1
O O133 1 0.8622 0.3607 0.4782 1
O O134 1 0.8634 0.8557 0.9742 1
O O135 1 0.8638 0.8607 0.4791 1
O O136 1 0.8834 0.6387 0.0188 1
O O137 1 0.8842 0.6390 0.5221 1
O O138 1 0.8845 0.1404 0.5235 1
O O139 1 0.8857 0.1398 0.0213 1
O O140 1 0.8997 0.4774 0.8608 1
O O141 1 0.9054 0.9774 0.3605 1
O O142 1 0.9073 0.9774 0.8603 1
O O143 1 0.9085 0.4739 0.3601 1
] | 0.874 | 0.133 | 0.291 | 0.1153 |
MP | Li2Co3WO8 | data_[Li8Co12W4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.8713]
_cell_length_b [10.2780]
_cell_length_c [9.6551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2Co3WO8]
_chemical_formula_sum '[Li8 Co12 W4 O32]'
_cell_volume [582.6363]
_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 0.0023 0.0010 0.5099 1
Li Li1 4 0.4973 0.1634 0.0944 1
Co Co2 4 0.0004 0.1742 0.2867 1
Co Co3 4 0.2460 0.4180 0.2854 1
Co Co4 4 0.2576 0.9131 0.2801 1
W W5 4 0.0032 0.3279 0.0108 1
O O6 4 0.0010 0.1675 0.9126 1
O O7 4 0.0137 0.0060 0.2016 1
O O8 4 0.2108 0.2489 0.1565 1
O O9 4 0.2467 0.1002 0.4106 1
O O10 4 0.2552 0.3999 0.9123 1
O O11 4 0.2831 0.2494 0.6578 1
O O12 4 0.4884 0.1639 0.8876 1
O O13 4 0.4941 0.0216 0.6398 1
] | 0.529 | 0.112 | 0.2128 | 0.1012 |
MP | NaYTiO4 | data_[Na4Y4Ti4O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [12.4713]
_cell_length_b [5.4398]
_cell_length_c [5.3036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [NaYTiO4]
_chemical_formula_sum '[Na4 Y4 Ti4 O16]'
_cell_volume [359.8079]
_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 0.4134 0.5017 0.2500 1
Y Y1 4 0.1061 0.5253 0.2500 1
Ti Ti2 4 0.2625 0.0086 0.2500 1
O O3 4 0.0640 0.5723 0.7500 1
O O4 4 0.2105 0.2500 0.0000 1
O O5 4 0.2435 0.7500 0.0000 1
O O6 4 0.4024 0.0490 0.2500 1
] | 2.372 | 0.021 | 0.4935 | 0.0275 |
MP | La6OsI10 | data_[La6Os1I10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Os 2.2000 1.3000 0.6730
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1905]
_cell_length_b [10.1371]
_cell_length_c [10.1652]
_cell_angle_alpha [107.6862]
_cell_angle_beta [97.2293]
_cell_angle_gamma [105.4786]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La6OsI10]
_chemical_formula_sum '[La6 Os1 I10]'
_cell_volume [755.0105]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.1372 0.8646 0.3207 1
La La1 2 0.3828 0.9568 0.7366 1
La La2 2 0.4683 0.2832 0.5842 1
Os Os3 1 0.5000 0.0000 0.5000 1
I I4 2 0.0460 0.1810 0.4121 1
I I5 2 0.1440 0.5408 0.2281 1
I I6 2 0.2410 0.9145 0.0386 1
I I7 2 0.2932 0.2621 0.8518 1
I I8 2 0.4141 0.6298 0.6806 1
] | 0.088 | 0.0 | 0.0584 | 0.0 |
MP | LiVSO4F3 | data_[Li4V4S4O16F12]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.2075]
_cell_length_b [7.6799]
_cell_length_c [9.9782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiVSO4F3]
_chemical_formula_sum '[Li4 V4 S4 O16 F12]'
_cell_volume [552.3190]
_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 0.1908 0.6387 0.2773 1
V V1 4 0.0050 0.2521 0.4906 1
S S2 4 0.2416 0.9098 0.5116 1
O O3 4 0.0973 0.0290 0.4399 1
O O4 4 0.1140 0.5354 0.0727 1
O O5 4 0.1552 0.8179 0.6194 1
O O6 4 0.1759 0.3060 0.9042 1
F F7 4 0.0035 0.6442 0.8314 1
F F8 4 0.0386 0.1986 0.6705 1
F F9 4 0.2392 0.8536 0.9913 1
] | 1.541 | 0.059 | 0.3992 | 0.0618 |
MP | LiMo2PO8 | data_[Li4Mo8P4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.2486]
_cell_length_b [6.7275]
_cell_length_c [17.7272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LiMo2PO8]
_chemical_formula_sum '[Li4 Mo8 P4 O32]'
_cell_volume [625.9432]
_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 0.2244 0.4873 0.2090 1
Mo Mo1 4 0.2446 0.4037 0.5485 1
Mo Mo2 4 0.2476 0.2532 0.8751 1
P P3 4 0.2343 0.0416 0.6921 1
O O4 4 0.0407 0.9649 0.4175 1
O O5 4 0.0446 0.7930 0.9898 1
O O6 4 0.0480 0.4649 0.8024 1
O O7 4 0.0495 0.5958 0.6167 1
O O8 4 0.0954 0.1100 0.1573 1
O O9 4 0.1631 0.9107 0.2723 1
O O10 4 0.2392 0.2414 0.6484 1
O O11 4 0.2406 0.4055 0.9566 1
] | 1.127 | 0.029 | 0.3371 | 0.0354 |
MP | Li2AlCoO4 | data_[Li8Al4Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.5176]
_cell_length_b [7.5799]
_cell_length_c [6.3235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Li2AlCoO4]
_chemical_formula_sum '[Li8 Al4 Co4 O16]'
_cell_volume [360.3263]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1841 0.7500 1
Li Li1 4 0.1830 0.5000 0.0000 1
Al Al2 4 0.1793 0.5000 0.5000 1
Co Co3 4 0.0000 0.1745 0.2500 1
O O4 8 0.0271 0.3194 0.4861 1
O O5 8 0.1878 0.0106 0.2320 1
] | 1.665 | 0.083 | 0.4155 | 0.0805 |
MP | Nd5As2ClO10 | data_[Nd10As4Cl2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5344]
_cell_length_b [5.7422]
_cell_length_c [9.1167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd5As2ClO10]
_chemical_formula_sum '[Nd10 As4 Cl2 O20]'
_cell_volume [588.4850]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0003 0.5000 0.7080 1
Nd Nd1 4 0.2464 0.5000 0.1276 1
Nd Nd2 2 0.0000 0.0000 0.0000 1
As As3 4 0.2149 0.0000 0.3926 1
Cl Cl4 2 0.0000 0.0000 0.5000 1
O O5 8 0.1205 0.2536 0.9158 1
O O6 8 0.1413 0.2356 0.2467 1
O O7 4 0.1398 0.5000 0.6007 1
] | 3.298 | 0.0 | 0.5708 | 0.0 |
MP | Te4W3Se2 | data_[Te4W3Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4769]
_cell_length_b [3.4769]
_cell_length_c [32.1253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te4W3Se2]
_chemical_formula_sum '[Te4 W3 Se2]'
_cell_volume [336.3329]
_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
[
Te Te0 1 0.0000 0.0000 0.2894 1
Te Te1 1 0.0000 0.0000 0.4046 1
Te Te2 1 0.3333 0.6667 0.5207 1
Te Te3 1 0.3333 0.6667 0.6359 1
W W4 1 0.0000 0.0000 0.1156 1
W W5 1 0.0000 0.0000 0.5783 1
W W6 1 0.3333 0.6667 0.3470 1
Se Se7 1 0.3333 0.6667 0.0649 1
Se Se8 1 0.3333 0.6667 0.1664 1
] | 0.343 | 0.044 | 0.1589 | 0.0492 |
MP | Li3MnPO5 | data_[Li12Mn4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.5072]
_cell_length_b [16.0311]
_cell_length_c [5.0386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li3MnPO5]
_chemical_formula_sum '[Li12 Mn4 P4 O20]'
_cell_volume [444.8486]
_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 0.1623 0.9063 0.0081 1
Li Li1 4 0.1703 0.4955 0.0080 1
Li Li2 4 0.1728 0.3040 0.9832 1
Mn Mn3 4 0.1730 0.7003 0.0087 1
P P4 4 0.1646 0.0968 0.0010 1
O O5 4 0.1007 0.9023 0.6046 1
O O6 4 0.1662 0.0914 0.6905 1
O O7 4 0.1759 0.3092 0.6037 1
O O8 4 0.1893 0.5213 0.6126 1
O O9 4 0.2058 0.6805 0.5835 1
] | 2.413 | 0.086 | 0.4974 | 0.0827 |
MP | Li4Co3OF8 | data_[Li8Co6O2F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.7816]
_cell_length_b [2.8659]
_cell_length_c [11.5181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Co3OF8]
_chemical_formula_sum '[Li8 Co6 O2 F16]'
_cell_volume [315.9852]
_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 0.1479 0.0000 0.5551 1
Li Li1 2 0.2705 0.5000 0.1266 1
Li Li2 2 0.3663 0.5000 0.4419 1
Li Li3 2 0.4933 0.5000 0.0061 1
Co Co4 2 0.0698 0.5000 0.2983 1
Co Co5 2 0.2394 0.0000 0.8772 1
Co Co6 2 0.4238 0.0000 0.7297 1
O O7 2 0.3648 0.5000 0.8351 1
F F8 2 0.0135 0.5000 0.4767 1
F F9 2 0.0831 0.0000 0.7131 1
F F10 2 0.1244 0.5000 0.9521 1
F F11 2 0.1286 0.0000 0.1690 1
F F12 2 0.2099 0.0000 0.3932 1
F F13 2 0.3105 0.5000 0.5993 1
F F14 2 0.3678 0.0000 0.0517 1
F F15 2 0.4137 0.5000 0.2744 1
] | 1.987 | 0.072 | 0.4537 | 0.0722 |
MP | K4Ba2B14H16O33 | data_[K8Ba4B28H32O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2161]
_cell_length_b [13.1062]
_cell_length_c [13.4842]
_cell_angle_alpha [106.2588]
_cell_angle_beta [94.7188]
_cell_angle_gamma [106.1799]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K4Ba2B14H16O33]
_chemical_formula_sum '[K8 Ba4 B28 H32 O66]'
_cell_volume [1478.7824]
_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 0.1552 0.6294 0.0886 1
K K1 2 0.1966 0.5841 0.6176 1
K K2 2 0.4412 0.8366 0.3978 1
K K3 2 0.4433 0.8348 0.8982 1
Ba Ba4 2 0.1694 0.1237 0.8968 1
Ba Ba5 2 0.1791 0.1394 0.4040 1
B B6 2 0.0789 0.8584 0.4107 1
B B7 2 0.0822 0.8506 0.9096 1
B B8 2 0.0838 0.2830 0.7559 1
B B9 2 0.0864 0.2917 0.2570 1
B B10 2 0.1560 0.8799 0.2402 1
B B11 2 0.1606 0.8659 0.7362 1
B B12 2 0.2103 0.4921 0.8363 1
B B13 2 0.2134 0.9809 0.1050 1
B B14 2 0.2143 0.9748 0.6063 1
B B15 2 0.2211 0.4970 0.3030 1
B B16 2 0.3646 0.3700 0.8575 1
B B17 2 0.3816 0.8656 0.6383 1
B B18 2 0.3850 0.8810 0.1493 1
B B19 2 0.3850 0.3704 0.2958 1
H H20 2 0.0053 0.3193 0.4400 1
H H21 2 0.0200 0.3287 0.5594 1
H H22 2 0.0850 0.3525 0.0842 1
H H23 2 0.0965 0.5978 0.8271 1
H H24 2 0.1111 0.6052 0.2980 1
H H25 2 0.2036 0.3966 0.0182 1
H H26 2 0.2392 0.1514 0.1536 1
H H27 2 0.2420 0.1451 0.6630 1
H H28 2 0.3166 0.3160 0.6470 1
H H29 2 0.4392 0.3930 0.0133 1
H H30 2 0.4425 0.5965 0.2098 1
H H31 2 0.4455 0.3982 0.4547 1
H H32 2 0.4629 0.3952 0.6230 1
H H33 2 0.4830 0.5943 0.8118 1
H H34 2 0.4929 0.7683 0.1479 1
H H35 2 0.4943 0.7479 0.6165 1
O O36 2 0.0165 0.7849 0.1928 1
O O37 2 0.0178 0.3732 0.5112 1
O O38 2 0.0189 0.7711 0.6891 1
O O39 2 0.0314 0.2431 0.6408 1
O O40 2 0.0344 0.2476 0.1408 1
O O41 2 0.0807 0.4023 0.7925 1
O O42 2 0.0868 0.4116 0.2877 1
O O43 2 0.0915 0.8933 0.5173 1
O O44 2 0.0962 0.8923 0.0162 1
O O45 2 0.1153 0.4120 0.0504 1
O O46 2 0.1568 0.9760 0.2031 1
O O47 2 0.1602 0.9644 0.7033 1
O O48 2 0.1708 0.9195 0.3578 1
O O49 2 0.1796 0.9042 0.8540 1
O O50 2 0.2001 0.6004 0.8551 1
O O51 2 0.2175 0.6051 0.3123 1
O O52 2 0.2356 0.0907 0.0901 1
O O53 2 0.2393 0.2843 0.2856 1
O O54 2 0.2426 0.0881 0.5980 1
O O55 2 0.2438 0.2813 0.7759 1
O O56 2 0.2946 0.8442 0.2160 1
O O57 2 0.2952 0.8272 0.7062 1
O O58 2 0.3462 0.3507 0.9606 1
O O59 2 0.3527 0.4837 0.8628 1
O O60 2 0.3586 0.9439 0.5952 1
O O61 2 0.3625 0.9552 0.1009 1
O O62 2 0.3645 0.4843 0.3106 1
O O63 2 0.3722 0.3279 0.5895 1
O O64 2 0.4622 0.3403 0.2072 1
O O65 2 0.4817 0.6354 0.1608 1
O O66 2 0.4917 0.3796 0.3924 1
O O67 2 0.4977 0.8213 0.6052 1
O O68 2 0.4991 0.1662 0.8776 1
] | 4.913 | 0.0 | 0.6687 | 0.0 |
MP | Li2MnF4 | data_[Li4Mn2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1969]
_cell_length_b [4.1969]
_cell_length_c [9.0314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Li2MnF4]
_chemical_formula_sum '[Li4 Mn2 F8]'
_cell_volume [159.0783]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.5000 0.2500 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0000 0.0000 0.2368 1
F F3 4 0.0000 0.5000 0.0000 1
] | 3.043 | 0.072 | 0.5516 | 0.0722 |
MP | CrF3 | data_[Cr6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.0802]
_cell_length_b [5.0802]
_cell_length_c [13.6204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [CrF3]
_chemical_formula_sum '[Cr6 F18]'
_cell_volume [304.4240]
_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
[
Cr Cr0 6 0.0000 0.0000 0.0000 1
F F1 18 0.0000 0.3836 0.7500 1
] | 3.045 | 0.0 | 0.5518 | 0.0 |
MP | LiVO2 | data_[Li8V8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P222]
_cell_length_a [5.8407]
_cell_length_b [5.8473]
_cell_length_c [8.7183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [16]
_chemical_formula_structural [LiVO2]
_chemical_formula_sum '[Li8 V8 O16]'
_cell_volume [297.7504]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2516 0.2533 0.2491 1
Li Li1 1 0.0000 0.0000 0.5000 1
Li Li2 1 0.0000 0.5000 0.0000 1
Li Li3 1 0.5000 0.5000 0.0000 1
Li Li4 1 0.5000 0.5000 0.5000 1
V V5 4 0.2551 0.2601 0.7508 1
V V6 1 0.0000 0.0000 0.0000 1
V V7 1 0.0000 0.5000 0.5000 1
V V8 1 0.5000 0.0000 0.0000 1
V V9 1 0.5000 0.0000 0.5000 1
O O10 4 0.2521 0.2446 0.5159 1
O O11 4 0.2533 0.2406 0.9876 1
O O12 2 0.0000 0.0000 0.2338 1
O O13 2 0.0000 0.5000 0.2680 1
O O14 2 0.5000 0.0000 0.2513 1
O O15 2 0.5000 0.5000 0.2472 1
] | 1.425 | 0.036 | 0.3831 | 0.042 |
MP | LiNdSn | data_[Li8Nd8Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.5534]
_cell_length_b [9.5534]
_cell_length_c [7.6804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [LiNdSn]
_chemical_formula_sum '[Li8 Nd8 Sn8]'
_cell_volume [607.0570]
_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 6 0.1665 0.3331 0.2883 1
Li Li1 2 0.3333 0.6667 0.6608 1
Nd Nd2 6 0.0260 0.5130 0.9956 1
Nd Nd3 2 0.0000 0.0000 0.0029 1
Sn Sn4 6 0.1673 0.3346 0.7287 1
Sn Sn5 2 0.3333 0.6667 0.2695 1
] | 0.003 | 0.0 | 0.004 | 0.0 |
MP | Hf3N4 | data_[Hf12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8082]
_cell_length_b [3.2437]
_cell_length_c [10.7252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Hf3N4]
_chemical_formula_sum '[Hf12 N16]'
_cell_volume [341.2257]
_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
[
Hf Hf0 4 0.0701 0.7500 0.1242 1
Hf Hf1 4 0.1061 0.7500 0.5930 1
Hf Hf2 4 0.2266 0.7500 0.8529 1
N N3 4 0.0076 0.7500 0.7754 1
N N4 4 0.1033 0.2500 0.4696 1
N N5 4 0.1416 0.2500 0.9817 1
N N6 4 0.2372 0.2500 0.7140 1
] | 1.265 | 0.0 | 0.3593 | 0.0 |
MP | CdSb6(S2I)4 | data_[Cd1Sb6S8I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5655]
_cell_length_b [9.0971]
_cell_length_c [9.1464]
_cell_angle_alpha [91.2375]
_cell_angle_beta [108.7481]
_cell_angle_gamma [95.4966]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdSb6(S2I)4]
_chemical_formula_sum '[Cd1 Sb6 S8 I4]'
_cell_volume [592.4361]
_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
[
Cd Cd0 1 0.0000 0.0000 0.0000 1
Sb Sb1 2 0.2079 0.2963 0.7797 1
Sb Sb2 2 0.2377 0.9286 0.4351 1
Sb Sb3 2 0.2428 0.6441 0.1477 1
S S4 2 0.0845 0.3118 0.0127 1
S S5 2 0.0876 0.0175 0.7250 1
S S6 2 0.1020 0.6442 0.3917 1
S S7 2 0.3306 0.9238 0.1901 1
I I8 2 0.3518 0.6685 0.8600 1
I I9 2 0.3543 0.2722 0.4590 1
] | 1.556 | 0.002 | 0.4012 | 0.0042 |
MP | Li2VCr(P2O7)2 | data_[Li4V2Cr2P8O28]
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
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 [P1]
_cell_length_a [7.0180]
_cell_length_b [9.5490]
_cell_length_c [9.5496]
_cell_angle_alpha [118.7205]
_cell_angle_beta [99.4525]
_cell_angle_gamma [99.4405]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2VCr(P2O7)2]
_chemical_formula_sum '[Li4 V2 Cr2 P8 O28]'
_cell_volume [531.3332]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.3227 0.4803 0.3437 1
Li Li1 1 0.3229 0.9803 0.8435 1
Li Li2 1 0.6771 0.4066 0.7700 1
Li Li3 1 0.6775 0.9062 0.2695 1
V V4 1 0.2707 0.6422 0.1414 1
V V5 1 0.7290 0.1084 0.1075 1
Cr Cr6 1 0.2725 0.1429 0.6426 1
Cr Cr7 1 0.7276 0.6076 0.6073 1
P P8 1 0.0854 0.4638 0.7469 1
P P9 1 0.0856 0.9643 0.2491 1
P P10 1 0.4773 0.2102 0.3908 1
P P11 1 0.4789 0.7096 0.8895 1
P P12 1 0.5215 0.3597 0.0394 1
P P13 1 0.5223 0.8602 0.5406 1
P P14 1 0.9137 0.5026 0.2871 1
P P15 1 0.9152 0.0014 0.7848 1
O O16 1 0.0809 0.4811 0.9150 1
O O17 1 0.0836 0.9824 0.4171 1
O O18 1 0.1152 0.5872 0.2833 1
O O19 1 0.1167 0.0881 0.7815 1
O O20 1 0.1465 0.3113 0.6348 1
O O21 1 0.1489 0.8128 0.1361 1
O O22 1 0.2464 0.6268 0.7789 1
O O23 1 0.2465 0.1266 0.2788 1
O O24 1 0.3936 0.9613 0.6406 1
O O25 1 0.3939 0.4626 0.1408 1
O O26 1 0.4815 0.3248 0.8615 1
O O27 1 0.4821 0.8242 0.3619 1
O O28 1 0.4912 0.2031 0.5495 1
O O29 1 0.4946 0.7042 0.0485 1
O O30 1 0.5049 0.2010 0.0455 1
O O31 1 0.5090 0.7011 0.5471 1
O O32 1 0.5181 0.8884 0.9253 1
O O33 1 0.5184 0.3883 0.4259 1
O O34 1 0.6059 0.1094 0.2888 1
O O35 1 0.6068 0.6093 0.7876 1
O O36 1 0.7532 0.4709 0.1233 1
O O37 1 0.7538 0.9714 0.6233 1
O O38 1 0.8521 0.6147 0.4389 1
O O39 1 0.8528 0.1143 0.9371 1
O O40 1 0.8837 0.4685 0.6618 1
O O41 1 0.8844 0.9664 0.1626 1
O O42 1 0.9176 0.8337 0.7677 1
O O43 1 0.9176 0.3339 0.2687 1
] | 2.257 | 0.001 | 0.4822 | 0.0024 |
MP | Rb2Be3Ni2F12 | data_[Rb8Be12Ni8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Be 1.5700 1.0500 0.5900
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.1134]
_cell_length_b [10.1134]
_cell_length_c [10.1134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Rb2Be3Ni2F12]
_chemical_formula_sum '[Rb8 Be12 Ni8 F48]'
_cell_volume [1034.3953]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0483 0.0483 0.0483 1
Rb Rb1 4 0.1844 0.3156 0.6844 1
Be Be2 12 0.0204 0.2140 0.3757 1
Ni Ni3 4 0.0994 0.9006 0.4006 1
Ni Ni4 4 0.1645 0.6645 0.8355 1
F F5 12 0.0045 0.5636 0.7662 1
F F6 12 0.0124 0.0667 0.3303 1
F F7 12 0.0460 0.8060 0.2308 1
F F8 12 0.0980 0.8348 0.7560 1
] | 6.149 | 0.0 | 0.7253 | 0.0 |
MP | MnV4NiO12 | data_[Mn2V8Ni2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.1472]
_cell_length_b [9.1434]
_cell_length_c [5.8639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [MnV4NiO12]
_chemical_formula_sum '[Mn2 V8 Ni2 O24]'
_cell_volume [507.8976]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.9146 0.5000 1
V V1 4 0.2016 0.4075 0.9836 1
V V2 4 0.2039 0.5913 0.4890 1
Ni Ni3 2 0.0000 0.0863 0.0000 1
O O4 4 0.1154 0.0813 0.3815 1
O O5 4 0.1177 0.9188 0.9023 1
O O6 4 0.1358 0.4983 0.6929 1
O O7 4 0.1420 0.5027 0.1963 1
O O8 4 0.1432 0.2342 0.9586 1
O O9 4 0.1484 0.7654 0.4591 1
] | 2.013 | 0.011 | 0.4566 | 0.0164 |
MP | Y2HfO5 | data_[Y8Hf4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6879]
_cell_length_b [7.2339]
_cell_length_c [6.5117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7338]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Y2HfO5]
_chemical_formula_sum '[Y8 Hf4 O20]'
_cell_volume [441.3391]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.1468 0.1375 0.4707 1
Y Y1 4 0.4692 0.1238 0.2609 1
Hf Hf2 4 0.1888 0.6109 0.4385 1
O O3 4 0.0652 0.1064 0.7706 1
O O4 4 0.1516 0.6774 0.1105 1
O O5 4 0.2236 0.0904 0.1645 1
O O6 4 0.3901 0.1118 0.5746 1
O O7 4 0.3985 0.6373 0.5047 1
] | 4.398 | 0.072 | 0.6412 | 0.0722 |
MP | KBiO2 | data_[K4Bi4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.9294]
_cell_length_b [8.2086]
_cell_length_c [6.0818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9781]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KBiO2]
_chemical_formula_sum '[K4 Bi4 O8]'
_cell_volume [324.3526]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1313 0.7500 1
Bi Bi1 4 0.0000 0.4008 0.2500 1
O O2 8 0.1924 0.4325 0.7219 1
] | 1.851 | 0.0 | 0.4382 | 0.0 |
MP | MnH9CNCl3O2 | data_[Mn4H36C4N4Cl12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8007]
_cell_length_b [9.0766]
_cell_length_c [11.6732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8961]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnH9CNCl3O2]
_chemical_formula_sum '[Mn4 H36 C4 N4 Cl12 O8]'
_cell_volume [826.0521]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0397 0.0003 0.2504 1
H H1 4 0.1655 0.5375 0.0543 1
H H2 4 0.1755 0.1698 0.9004 1
H H3 4 0.1934 0.6788 0.1312 1
H H4 4 0.1944 0.0050 0.9425 1
H H5 4 0.3403 0.1985 0.7384 1
H H6 4 0.3967 0.6487 0.3372 1
H H7 4 0.4016 0.0687 0.6506 1
H H8 4 0.4479 0.2066 0.0414 1
H H9 4 0.4610 0.6260 0.7423 1
C C10 4 0.4839 0.7276 0.3779 1
N N11 4 0.4465 0.1603 0.6955 1
Cl Cl12 4 0.0146 0.2491 0.6555 1
Cl Cl13 4 0.2619 0.5968 0.6161 1
Cl Cl14 4 0.2633 0.0884 0.3915 1
O O15 4 0.1761 0.5708 0.1353 1
O O16 4 0.1766 0.0665 0.8734 1
] | 2.299 | 0.16 | 0.4864 | 0.1324 |
MP | SrBi2(B2O5)2 | data_[Sr2Bi4B8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8560]
_cell_length_b [7.0360]
_cell_length_c [9.9035]
_cell_angle_alpha [96.0132]
_cell_angle_beta [108.9332]
_cell_angle_gamma [101.6271]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrBi2(B2O5)2]
_chemical_formula_sum '[Sr2 Bi4 B8 O20]'
_cell_volume [435.0879]
_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 0.0341 0.8495 0.1656 1
Bi Bi1 2 0.2675 0.3576 0.3361 1
Bi Bi2 2 0.3040 0.9828 0.6007 1
B B3 2 0.1524 0.3903 0.6320 1
B B4 2 0.1991 0.6971 0.8226 1
B B5 2 0.3991 0.2046 0.0749 1
B B6 2 0.4109 0.7467 0.0930 1
O O7 2 0.0616 0.8168 0.7488 1
O O8 2 0.0755 0.1853 0.6053 1
O O9 2 0.1110 0.4852 0.7489 1
O O10 2 0.2115 0.1656 0.0955 1
O O11 2 0.2183 0.7040 0.9795 1
O O12 2 0.2579 0.4876 0.5537 1
O O13 2 0.3594 0.1032 0.4132 1
O O14 2 0.3981 0.2261 0.9350 1
O O15 2 0.4114 0.7750 0.8147 1
O O16 2 0.4183 0.7723 0.2333 1
] | 3.64 | 0.0 | 0.5947 | 0.0 |
MP | PtCI2O | data_[Pt8C8I16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1826]
_cell_length_b [9.5883]
_cell_length_c [13.7351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1851]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PtCI2O]
_chemical_formula_sum '[Pt8 C8 I16 O8]'
_cell_volume [1353.7659]
_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
[
Pt Pt0 8 0.1738 0.9192 0.0792 1
C C1 8 0.1570 0.4390 0.4124 1
I I2 8 0.0669 0.1108 0.9291 1
I I3 8 0.2484 0.2169 0.2790 1
O O4 8 0.0515 0.4515 0.4061 1
] | 1.598 | 0.088 | 0.4068 | 0.0842 |
MP | TmAgTe2 | data_[Tm2Ag2Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.0962]
_cell_length_b [7.0962]
_cell_length_c [4.6543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [TmAgTe2]
_chemical_formula_sum '[Tm2 Ag2 Te4]'
_cell_volume [234.3727]
_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
[
Tm Tm0 2 0.0000 0.5000 0.8012 1
Ag Ag1 2 0.0000 0.0000 0.0000 1
Te Te2 4 0.2019 0.2982 0.2881 1
] | 0.848 | 0.001 | 0.2858 | 0.0024 |
MP | Dy2SeO2 | data_[Dy4Se2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
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 [3.8376]
_cell_length_b [3.8376]
_cell_length_c [12.1622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Dy2SeO2]
_chemical_formula_sum '[Dy4 Se2 O4]'
_cell_volume [179.1180]
_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
[
Dy Dy0 4 0.0000 0.0000 0.3434 1
Se Se1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.5000 0.2500 1
] | 1.81 | 0.042 | 0.4333 | 0.0474 |
MP | NbFeTc2 | data_[Nb2Fe2Tc4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.2482]
_cell_length_b [10.9049]
_cell_length_c [15.5794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [NbFeTc2]
_chemical_formula_sum '[Nb2 Fe2 Tc4]'
_cell_volume [1571.2004]
_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
[
Nb Nb0 2 0.0000 0.5000 0.5000 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
Tc Tc2 4 0.2400 0.5000 0.5000 1
] | 0.259 | 3.967 | 0.1304 | 0.8881 |
MP | K2HI2ClO6 | data_[K8H4I8Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [15.1866]
_cell_length_b [6.6737]
_cell_length_c [8.7739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [K2HI2ClO6]
_chemical_formula_sum '[K8 H4 I8 Cl4 O24]'
_cell_volume [889.2504]
_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 0.0154 0.0197 0.2385 1
K K1 4 0.2361 0.5585 0.2453 1
H H2 4 0.1080 0.2860 0.9755 1
I I3 4 0.0345 0.5046 0.4985 1
I I4 4 0.2179 0.0645 0.5065 1
Cl Cl5 4 0.1243 0.7762 0.9666 1
O O6 4 0.0416 0.2627 0.9641 1
O O7 4 0.0551 0.4509 0.2988 1
O O8 4 0.1142 0.1886 0.5682 1
O O9 4 0.1273 0.6662 0.5427 1
O O10 4 0.1953 0.0155 0.3059 1
O O11 4 0.2130 0.2895 0.9916 1
] | 3.214 | 0.0 | 0.5647 | 0.0 |
MP | LiFe(SiO3)2 | data_[Li16Fe16Si32O96]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [12.2629]
_cell_length_b [12.2629]
_cell_length_c [14.1962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [LiFe(SiO3)2]
_chemical_formula_sum '[Li16 Fe16 Si32 O96]'
_cell_volume [2134.8126]
_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
[
Li Li0 16 0.1001 0.3931 0.0159 1
Fe Fe1 16 0.1288 0.1562 0.2595 1
Si Si2 16 0.0115 0.1646 0.4569 1
Si Si3 16 0.0986 0.1172 0.0482 1
O O4 16 0.0088 0.6382 0.9065 1
O O5 16 0.0114 0.1381 0.9618 1
O O6 16 0.0226 0.7922 0.7603 1
O O7 16 0.0393 0.1387 0.1502 1
O O8 16 0.1026 0.3802 0.7486 1
O O9 16 0.1947 0.2936 0.2844 1
] | 3.0 | 0.091 | 0.5482 | 0.0864 |
MP | Ca2Ga2GeO7 | data_[Ca4Ga4Ge2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2579]
_cell_length_b [7.9799]
_cell_length_c [7.9953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0152]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ca2Ga2GeO7]
_chemical_formula_sum '[Ca4 Ga4 Ge2 O14]'
_cell_volume [335.4646]
_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 0.4843 0.1582 0.4245 1
Ca Ca1 2 0.4862 0.8357 0.1037 1
Ga Ga2 2 0.0001 0.5005 0.2528 1
Ga Ga3 2 0.0329 0.3551 0.6046 1
Ge Ge4 2 0.0423 0.6437 0.8937 1
O O5 2 0.1987 0.5057 0.7519 1
O O6 2 0.2016 0.8361 0.8479 1
O O7 2 0.2043 0.5920 0.0840 1
O O8 2 0.2123 0.4088 0.4103 1
O O9 2 0.2147 0.1626 0.6657 1
O O10 2 0.2875 0.1413 0.1051 1
O O11 2 0.3091 0.8602 0.3864 1
] | 3.06 | 0.02 | 0.5529 | 0.0264 |
MP | H20RuC6NO14 | data_[H80Ru4C24N4O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.5950]
_cell_length_b [9.5420]
_cell_length_c [23.4070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [H20RuC6NO14]
_chemical_formula_sum '[H80 Ru4 C24 N4 O56]'
_cell_volume [1696.3474]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 16 0.1049 0.4468 0.0638 1
H H1 16 0.1052 0.3026 0.6434 1
H H2 16 0.1633 0.4152 0.2118 1
H H3 8 0.0000 0.1969 0.2142 1
H H4 8 0.0000 0.2369 0.5619 1
H H5 8 0.0000 0.2813 0.0105 1
H H6 8 0.2237 0.2201 0.7500 1
Ru Ru7 4 0.0000 0.0000 0.0000 1
C C8 16 0.1016 0.0772 0.1135 1
C C9 8 0.1619 0.3491 0.2500 1
N N10 4 0.0000 0.2627 0.2500 1
O O11 16 0.1747 0.0395 0.0657 1
O O12 16 0.1835 0.1127 0.1573 1
O O13 8 0.0000 0.2054 0.5202 1
O O14 8 0.0000 0.2510 0.6299 1
O O15 8 0.0000 0.3858 0.0627 1
] | 0.691 | 0.105 | 0.2522 | 0.0964 |
MP | SiO2 | data_[Si96O192]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [20.3720]
_cell_length_b [19.9945]
_cell_length_c [13.5410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si96 O192]'
_cell_volume [5515.6673]
_cell_formula_units_Z [96]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.0695 0.6263 0.3154 1
Si Si1 8 0.0720 0.0324 0.3199 1
Si Si2 8 0.0752 0.5588 0.6707 1
Si Si3 8 0.0766 0.1715 0.6819 1
Si Si4 8 0.1155 0.6725 0.5279 1
Si Si5 8 0.1222 0.0643 0.5325 1
Si Si6 8 0.1874 0.6729 0.1836 1
Si Si7 8 0.1880 0.5301 0.8186 1
Si Si8 8 0.1908 0.0671 0.1888 1
Si Si9 8 0.1917 0.1291 0.8182 1
Si Si10 8 0.2217 0.5561 0.0379 1
Si Si11 8 0.2311 0.1697 0.0316 1
O O12 8 0.0021 0.5470 0.7146 1
O O13 8 0.0073 0.1366 0.7140 1
O O14 8 0.0771 0.6288 0.6098 1
O O15 8 0.0817 0.6646 0.4198 1
O O16 8 0.0841 0.0662 0.4275 1
O O17 8 0.0881 0.5476 0.3283 1
O O18 8 0.0924 0.0026 0.5961 1
O O19 8 0.1080 0.1354 0.5865 1
O O20 8 0.1146 0.6580 0.2282 1
O O21 8 0.1179 0.0661 0.2360 1
O O22 8 0.1247 0.5630 0.7644 1
O O23 8 0.1261 0.1653 0.7759 1
O O24 8 0.1813 0.5446 0.9360 1
O O25 8 0.1898 0.0496 0.7919 1
O O26 8 0.1917 0.1411 0.9364 1
O O27 8 0.1918 0.6476 0.5212 1
O O28 8 0.1985 0.1375 0.1303 1
O O29 8 0.2002 0.0539 0.5142 1
O O30 8 0.2009 0.6275 0.0856 1
O O31 8 0.2037 0.0039 0.1137 1
O O32 8 0.2418 0.6607 0.2705 1
O O33 8 0.2447 0.0642 0.2776 1
O O34 4 0.0657 0.2500 0.6530 1
O O35 4 0.1108 0.7500 0.5625 1
O O36 4 0.1910 0.7500 0.1469 1
O O37 4 0.2223 0.2500 0.0397 1
] | 5.779 | 0.018 | 0.7096 | 0.0243 |
MP | Sr2CdWO6 | data_[Sr4Cd2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.8289]
_cell_length_b [8.3352]
_cell_length_c [6.0638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Sr2CdWO6]
_chemical_formula_sum '[Sr4 Cd2 W2 O12]'
_cell_volume [294.6086]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.2640 0.7902 1
Cd Cd1 2 0.0000 0.5000 0.2739 1
W W2 2 0.0000 0.0000 0.2373 1
O O3 4 0.0000 0.2330 0.2191 1
O O4 4 0.2337 0.0000 0.0017 1
O O5 4 0.2428 0.0000 0.4510 1
] | 3.571 | 0.078 | 0.5901 | 0.0768 |
MP | Li3Mn2(SiO4)2 | data_[Li3Mn2Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2145]
_cell_length_b [5.2891]
_cell_length_c [6.5944]
_cell_angle_alpha [92.7198]
_cell_angle_beta [90.5709]
_cell_angle_gamma [93.9395]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Mn2(SiO4)2]
_chemical_formula_sum '[Li3 Mn2 Si2 O8]'
_cell_volume [181.2230]
_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 0.1918 0.8083 0.7547 1
Li Li1 1 0.3020 0.3181 0.9958 1
Li Li2 1 0.8133 0.1900 0.2477 1
Mn Mn3 1 0.1915 0.8122 0.2662 1
Mn Mn4 1 0.8016 0.1597 0.7334 1
Si Si5 1 0.3274 0.3382 0.4992 1
Si Si6 1 0.6758 0.6784 0.0040 1
O O7 1 0.1887 0.1904 0.6942 1
O O8 1 0.2129 0.2129 0.2792 1
O O9 1 0.2817 0.6366 0.5179 1
O O10 1 0.3625 0.6976 0.9951 1
O O11 1 0.6397 0.2840 0.5070 1
O O12 1 0.7135 0.3639 0.9781 1
O O13 1 0.7997 0.8079 0.2126 1
O O14 1 0.8204 0.8245 0.8150 1
] | 0.36 | 0.09 | 0.1643 | 0.0857 |
MP | Ba(YTe2)2 | data_[Ba4Y8Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.8304]
_cell_length_b [4.4933]
_cell_length_c [16.3321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(YTe2)2]
_chemical_formula_sum '[Ba4 Y8 Te16]'
_cell_volume [1014.9365]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2385 0.2500 0.6696 1
Y Y1 4 0.0590 0.2500 0.8903 1
Y Y2 4 0.0809 0.2500 0.4036 1
Te Te3 4 0.0276 0.7500 0.2841 1
Te Te4 4 0.0905 0.2500 0.0762 1
Te Te5 4 0.1273 0.7500 0.5287 1
Te Te6 4 0.2046 0.7500 0.8390 1
] | 1.293 | 0.0 | 0.3636 | 0.0 |
MP | TbVO4 | data_[Tb4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.2433]
_cell_length_b [7.2433]
_cell_length_c [6.3724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [TbVO4]
_chemical_formula_sum '[Tb4 V4 O16]'
_cell_volume [334.3283]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.0000 0.0000 1
V V1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1841 0.3245 1
] | 2.988 | 0.0 | 0.5473 | 0.0 |
MP | Ga2P4C6NO14 | data_[Ga8P16C24N4O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.9997]
_cell_length_b [9.2574]
_cell_length_c [10.5290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4855]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ga2P4C6NO14]
_chemical_formula_sum '[Ga8 P16 C24 N4 O56]'
_cell_volume [2160.4434]
_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
[
Ga Ga0 8 0.2239 0.4928 0.5614 1
P P1 8 0.1149 0.2588 0.3451 1
P P2 8 0.2469 0.1700 0.6830 1
C C3 8 0.0150 0.2857 0.8402 1
C C4 8 0.0471 0.2485 0.7391 1
C C5 8 0.1681 0.3395 0.2538 1
N N6 4 0.0000 0.1331 0.7500 1
O O7 8 0.0726 0.1503 0.2722 1
O O8 8 0.1228 0.3329 0.4725 1
O O9 8 0.1446 0.4006 0.1504 1
O O10 8 0.1794 0.3897 0.9330 1
O O11 8 0.2266 0.0994 0.7948 1
O O12 8 0.2286 0.0912 0.5498 1
O O13 8 0.2307 0.3303 0.6730 1
] | 0.497 | 1.04 | 0.2042 | 0.4645 |
MP | SnWO4 | data_[Sn4W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [7.6205]
_cell_length_b [7.6205]
_cell_length_c [7.6205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [SnWO4]
_chemical_formula_sum '[Sn4 W4 O16]'
_cell_volume [442.5464]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.1801 0.3199 0.6801 1
W W1 4 0.1655 0.1655 0.1655 1
O O2 12 0.0485 0.6479 0.2329 1
O O3 4 0.2005 0.7005 0.7995 1
] | 3.848 | 0.131 | 0.6083 | 0.114 |
MP | DyCu(WO4)2 | data_[Dy1Cu1W2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1358]
_cell_length_b [6.0724]
_cell_length_c [6.1261]
_cell_angle_alpha [108.8467]
_cell_angle_beta [91.6196]
_cell_angle_gamma [113.9915]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [DyCu(WO4)2]
_chemical_formula_sum '[Dy1 Cu1 W2 O8]'
_cell_volume [162.3487]
_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
[
Dy Dy0 1 0.0000 0.5000 0.0000 1
Cu Cu1 1 0.5000 0.5000 0.5000 1
W W2 2 0.2514 0.9889 0.6699 1
O O3 2 0.0199 0.7572 0.7910 1
O O4 2 0.0257 0.1916 0.6670 1
O O5 2 0.4601 0.7955 0.5239 1
O O6 2 0.4818 0.7587 0.0729 1
] | 1.241 | 0.038 | 0.3556 | 0.0438 |
MP | RuO4 | data_[Ru8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [9.0886]
_cell_length_b [9.0886]
_cell_length_c [9.0886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [RuO4]
_chemical_formula_sum '[Ru8 O32]'
_cell_volume [750.7494]
_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
[
Ru Ru0 6 0.0000 0.2500 0.5000 1
Ru Ru1 2 0.0000 0.0000 0.0000 1
O O2 24 0.1074 0.3588 0.6105 1
O O3 8 0.1089 0.1089 0.8911 1
] | 2.465 | 0.0 | 0.5023 | 0.0 |
MP | BaTi2O5 | data_[Ba4Ti8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.5230]
_cell_length_b [3.9453]
_cell_length_c [11.0094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaTi2O5]
_chemical_formula_sum '[Ba4 Ti8 O20]'
_cell_volume [457.0650]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0509 0.2500 0.8218 1
Ti Ti1 4 0.1479 0.2500 0.4073 1
Ti Ti2 4 0.2357 0.7500 0.6023 1
O O3 4 0.0074 0.7500 0.6499 1
O O4 4 0.0997 0.2500 0.0757 1
O O5 4 0.1754 0.7500 0.4310 1
O O6 4 0.1993 0.2500 0.5832 1
O O7 4 0.2342 0.7500 0.7794 1
] | 2.803 | 0.0 | 0.5322 | 0.0 |
MP | Pr4(GeS4)3 | data_[Pr24Ge18S72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [19.5626]
_cell_length_b [19.5626]
_cell_length_c [8.0780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Pr4(GeS4)3]
_chemical_formula_sum '[Pr24 Ge18 S72]'
_cell_volume [2677.2316]
_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
[
Pr Pr0 18 0.0042 0.2322 0.7038 1
Pr Pr1 6 0.0000 0.0000 0.4957 1
Ge Ge2 18 0.1458 0.6789 0.3194 1
S S3 18 0.0628 0.3928 0.0195 1
S S4 18 0.0873 0.8853 0.4954 1
S S5 18 0.1237 0.0618 0.7456 1
S S6 18 0.1529 0.3786 0.6581 1
] | 1.996 | 0.002 | 0.4547 | 0.0042 |
MP | Na2LiNF6 | data_[Na8Li4N4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.5887]
_cell_length_b [7.5887]
_cell_length_c [7.5887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2LiNF6]
_chemical_formula_sum '[Na8 Li4 N4 F24]'
_cell_volume [437.0288]
_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 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
N N2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2389 1
] | 2.752 | 0.092 | 0.5279 | 0.0871 |
MP | Li2MnBO4 | data_[Li8Mn4B4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2336]
_cell_length_b [6.0210]
_cell_length_c [4.9700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2MnBO4]
_chemical_formula_sum '[Li8 Mn4 B4 O16]'
_cell_volume [306.2345]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1756 0.0072 0.7379 1
Mn Mn1 4 0.0668 0.7500 0.3303 1
B B2 4 0.0720 0.2500 0.2031 1
O O3 8 0.1383 0.0480 0.3208 1
O O4 4 0.0693 0.7500 0.7204 1
O O5 4 0.0821 0.2500 0.9093 1
] | 1.024 | 0.119 | 0.3192 | 0.106 |
MP | K3Ti2P5S18 | data_[K12Ti8P20S72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.1796]
_cell_length_b [6.2493]
_cell_length_c [20.8594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3Ti2P5S18]
_chemical_formula_sum '[K12 Ti8 P20 S72]'
_cell_volume [2905.6874]
_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 0.1558 0.1141 0.1732 1
K K1 4 0.0000 0.0000 0.0000 1
Ti Ti2 8 0.1173 0.2591 0.3712 1
P P3 8 0.1228 0.4258 0.5162 1
P P4 8 0.2438 0.1044 0.3587 1
P P5 4 0.0000 0.2539 0.2500 1
S S6 8 0.0193 0.0697 0.3349 1
S S7 8 0.0716 0.4624 0.5771 1
S S8 8 0.0761 0.4363 0.2635 1
S S9 8 0.0951 0.4190 0.9259 1
S S10 8 0.1326 0.1167 0.4863 1
S S11 8 0.1633 0.0581 0.8363 1
S S12 8 0.2105 0.4322 0.0527 1
S S13 8 0.2109 0.3898 0.7084 1
S S14 8 0.2168 0.3988 0.3841 1
] | 1.187 | 0.0 | 0.347 | 0.0 |
MP | TlHg5Br11 | data_[Tl2Hg10Br22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9342]
_cell_length_b [15.7493]
_cell_length_c [6.9601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5984]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlHg5Br11]
_chemical_formula_sum '[Tl2 Hg10 Br22]'
_cell_volume [1244.8235]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0000 0.0000 0.0000 1
Hg Hg1 8 0.1822 0.1667 0.6848 1
Hg Hg2 2 0.0000 0.5000 0.0000 1
Br Br3 8 0.0781 0.2180 0.3016 1
Br Br4 8 0.2065 0.3755 0.9268 1
Br Br5 4 0.1484 0.5000 0.3910 1
Br Br6 2 0.0000 0.0000 0.5000 1
] | 2.176 | 0.02 | 0.4739 | 0.0264 |
MP | Al2TcPd | data_[Al4Tc2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Tc 1.9000 1.3500 0.7417
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.6104]
_cell_length_b [10.3648]
_cell_length_c [14.6553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Al2TcPd]
_chemical_formula_sum '[Al4 Tc2 Pd2]'
_cell_volume [1459.8048]
_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 4 0.2482 0.5000 0.5000 1
Tc Tc1 2 0.0000 0.0000 0.0000 1
Pd Pd2 2 0.0000 0.5000 0.5000 1
] | 1.027 | 2.773 | 0.3197 | 0.764 |
MP | ScNiSb | data_[Sc4Ni4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1107]
_cell_length_b [6.1107]
_cell_length_c [6.1107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ScNiSb]
_chemical_formula_sum '[Sc4 Ni4 Sb4]'
_cell_volume [228.1827]
_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
[
Sc Sc0 4 0.0000 0.0000 0.5000 1
Ni Ni1 4 0.2500 0.2500 0.7500 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
] | 0.268 | 0.0 | 0.1336 | 0.0 |
MP | CaGaSiH | data_[Ca1Ga1Si1H1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.0911]
_cell_length_b [4.0911]
_cell_length_c [4.7628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CaGaSiH]
_chemical_formula_sum '[Ca1 Ga1 Si1 H1]'
_cell_volume [69.0356]
_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
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Ga Ga1 1 0.6667 0.3333 0.5568 1
Si Si2 1 0.3333 0.6667 0.4337 1
H H3 1 0.6667 0.3333 0.9250 1
] | 0.209 | 0.05 | 0.1117 | 0.0544 |
MP | Li3ZrNb(TeO6)2 | data_[Li3Zr1Nb1Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2159]
_cell_length_b [5.5257]
_cell_length_c [7.6222]
_cell_angle_alpha [94.0454]
_cell_angle_beta [90.2456]
_cell_angle_gamma [90.0276]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3ZrNb(TeO6)2]
_chemical_formula_sum '[Li3 Zr1 Nb1 Te2 O12]'
_cell_volume [219.1355]
_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 0.0001 0.5692 0.7230 1
Li Li1 1 0.5022 0.0244 0.7372 1
Li Li2 1 0.9959 0.5548 0.2241 1
Zr Zr3 1 0.0008 0.0066 0.0107 1
Nb Nb4 1 0.5011 0.4889 0.4906 1
Te Te5 1 0.0019 0.9973 0.5033 1
Te Te6 1 0.5013 0.4980 0.9963 1
O O7 1 0.1134 0.9856 0.2689 1
O O8 1 0.1864 0.2998 0.5669 1
O O9 1 0.1954 0.6707 0.9424 1
O O10 1 0.2973 0.8016 0.5725 1
O O11 1 0.3314 0.1931 0.9369 1
O O12 1 0.3745 0.4934 0.2477 1
O O13 1 0.6202 0.4932 0.7506 1
O O14 1 0.6869 0.7887 0.0557 1
O O15 1 0.6964 0.1878 0.4510 1
O O16 1 0.8020 0.3252 0.0670 1
O O17 1 0.8177 0.6843 0.4466 1
O O18 1 0.8752 0.9778 0.7385 1
] | 2.034 | 0.021 | 0.4589 | 0.0275 |
MP | K2Mn2P2O7F2 | data_[K8Mn8P8O28F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
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 [Pbcn]
_cell_length_a [6.9933]
_cell_length_b [11.4657]
_cell_length_c [10.8113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [K2Mn2P2O7F2]
_chemical_formula_sum '[K8 Mn8 P8 O28 F8]'
_cell_volume [866.8915]
_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 0.0001 0.3267 0.9362 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
Mn Mn2 4 0.0000 0.1655 0.2500 1
P P3 8 0.2158 0.4217 0.2514 1
O O4 8 0.1747 0.0129 0.1733 1
O O5 8 0.2025 0.3017 0.1897 1
O O6 8 0.2241 0.0840 0.8871 1
O O7 4 0.0000 0.4803 0.2500 1
F F8 8 0.1166 0.1564 0.4289 1
] | 3.723 | 0.0 | 0.6002 | 0.0 |
MP | SrSiO3 | data_[Sr6Si6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0303]
_cell_length_b [7.0413]
_cell_length_c [9.8450]
_cell_angle_alpha [69.0814]
_cell_angle_beta [83.5106]
_cell_angle_gamma [75.3429]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrSiO3]
_chemical_formula_sum '[Sr6 Si6 O18]'
_cell_volume [440.2752]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0831 0.4056 0.3399 1
Sr Sr1 2 0.2383 0.2524 0.9966 1
Sr Sr2 2 0.4148 0.7643 0.3455 1
Si Si3 2 0.0398 0.0209 0.7059 1
Si Si4 2 0.2690 0.7689 0.9781 1
Si Si5 2 0.3792 0.6687 0.7061 1
O O6 2 0.0369 0.7366 0.3926 1
O O7 2 0.1345 0.9945 0.8628 1
O O8 2 0.1351 0.6017 0.0565 1
O O9 2 0.1406 0.0976 0.2601 1
O O10 2 0.2273 0.8997 0.6222 1
O O11 2 0.2688 0.4798 0.7369 1
O O12 2 0.3845 0.8360 0.0800 1
O O13 2 0.4318 0.3657 0.4010 1
O O14 2 0.4371 0.6879 0.8601 1
] | 4.377 | 0.017 | 0.64 | 0.0232 |
MP | Cu2Pb(SeO3)3 | data_[Cu8Pb4Se12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9125]
_cell_length_b [9.4606]
_cell_length_c [12.7279]
_cell_angle_alpha [82.7425]
_cell_angle_beta [73.2144]
_cell_angle_gamma [89.8558]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu2Pb(SeO3)3]
_chemical_formula_sum '[Cu8 Pb4 Se12 O36]'
_cell_volume [904.2894]
_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 2 0.1654 0.2416 0.0137 1
Cu Cu1 2 0.2257 0.8304 0.9610 1
Cu Cu2 2 0.3795 0.8310 0.6968 1
Cu Cu3 2 0.4425 0.4407 0.7028 1
Pb Pb4 2 0.0518 0.1406 0.3420 1
Pb Pb5 2 0.1253 0.6620 0.3488 1
Se Se6 2 0.0852 0.5554 0.8247 1
Se Se7 2 0.1250 0.1055 0.8052 1
Se Se8 2 0.3226 0.3739 0.4938 1
Se Se9 2 0.3626 0.9086 0.4461 1
Se Se10 2 0.4343 0.8753 0.1277 1
Se Se11 2 0.4483 0.3706 0.1286 1
O O12 2 0.0129 0.1694 0.9310 1
O O13 2 0.0407 0.8991 0.2573 1
O O14 2 0.0427 0.6422 0.9402 1
O O15 2 0.1194 0.3468 0.4747 1
O O16 2 0.1316 0.9229 0.8406 1
O O17 2 0.1493 0.8601 0.4503 1
O O18 2 0.1804 0.6900 0.7138 1
O O19 2 0.2461 0.2863 0.1398 1
O O20 2 0.2577 0.3812 0.6361 1
O O21 2 0.2677 0.4634 0.8426 1
O O22 2 0.3030 0.9530 0.5830 1
O O23 2 0.3433 0.1090 0.9508 1
O O24 2 0.3434 0.7492 0.0687 1
O O25 2 0.3671 0.5573 0.4396 1
O O26 2 0.3773 0.0762 0.3687 1
O O27 2 0.3859 0.4353 0.2540 1
O O28 2 0.4311 0.7791 0.8384 1
O O29 2 0.4368 0.7732 0.2497 1
] | 0.269 | 0.0 | 0.134 | 0.0 |
MP | CaCeO3 | data_[Ca4Ce4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ce 1.1200 1.8500 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.0621]
_cell_length_b [8.5126]
_cell_length_c [5.8407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaCeO3]
_chemical_formula_sum '[Ca4 Ce4 O12]'
_cell_volume [301.4084]
_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 0.0508 0.2500 0.9879 1
Ce Ce1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1891 0.5699 0.1879 1
O O3 4 0.0686 0.7500 0.6302 1
] | 2.282 | 0.059 | 0.4847 | 0.0618 |
MP | Gd3YV4O16 | data_[Gd6Y2V8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Y 1.2200 1.8000 1.0400
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222]
_cell_length_a [6.4168]
_cell_length_b [10.2820]
_cell_length_c [10.2812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [Gd3YV4O16]
_chemical_formula_sum '[Gd6 Y2 V8 O32]'
_cell_volume [678.3204]
_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
[
Gd Gd0 4 0.2500 0.2500 0.7494 1
Gd Gd1 2 0.0000 0.5000 0.0000 1
Y Y2 2 0.0000 0.0000 0.5000 1
V V3 4 0.2500 0.2500 0.2516 1
V V4 2 0.0000 0.0000 0.0000 1
V V5 2 0.0000 0.5000 0.5000 1
O O6 8 0.0766 0.3412 0.1591 1
O O7 8 0.0768 0.1571 0.3432 1
O O8 8 0.1739 0.0917 0.9083 1
O O9 8 0.1754 0.4087 0.5913 1
] | 2.974 | 0.0 | 0.5462 | 0.0 |
MP | SrNdNiRuO6 | data_[Sr2Nd2Ni2Ru2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
Ni 1.9100 1.3500 0.7400
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.4731]
_cell_length_b [5.5369]
_cell_length_c [9.7475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SrNdNiRuO6]
_chemical_formula_sum '[Sr2 Nd2 Ni2 Ru2 O12]'
_cell_volume [244.3153]
_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 0.2445 0.2189 0.7506 1
Nd Nd1 2 0.7623 0.2987 0.2482 1
Ni Ni2 2 0.4998 0.2425 0.4992 1
Ru Ru3 2 0.0030 0.2459 0.0003 1
O O4 2 0.1563 0.0452 0.4544 1
O O5 2 0.2379 0.4713 0.9599 1
O O6 2 0.3317 0.2379 0.2423 1
O O7 2 0.6931 0.2711 0.7572 1
O O8 2 0.7525 0.0439 0.0465 1
O O9 2 0.8189 0.4716 0.5414 1
] | 0.4 | 0.0 | 0.1766 | 0.0 |
MP | Li4MnFe3(PO4)4 | data_[Li8Mn2Fe6P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [12.2175]
_cell_length_b [4.7627]
_cell_length_c [10.4808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li4MnFe3(PO4)4]
_chemical_formula_sum '[Li8 Mn2 Fe6 P8 O32]'
_cell_volume [609.8591]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1251 0.2502 0.5004 1
Li Li1 4 0.1255 0.7503 0.9997 1
Mn Mn2 2 0.0000 0.2269 0.2185 1
Fe Fe3 4 0.2496 0.2753 0.7816 1
Fe Fe4 2 0.0000 0.7760 0.7184 1
P P5 4 0.2492 0.8341 0.5943 1
P P6 2 0.0000 0.3337 0.9047 1
P P7 2 0.0000 0.6679 0.4073 1
O O8 4 0.1015 0.4662 0.8343 1
O O9 4 0.1015 0.5372 0.3363 1
O O10 4 0.1475 0.9662 0.6645 1
O O11 4 0.1504 0.0285 0.1642 1
O O12 4 0.2494 0.9568 0.4563 1
O O13 4 0.2499 0.4891 0.0970 1
O O14 2 0.0000 0.0104 0.9033 1
O O15 2 0.0000 0.4596 0.0417 1
O O16 2 0.0000 0.5417 0.5440 1
O O17 2 0.0000 0.9914 0.4048 1
] | 4.144 | 0.013 | 0.6265 | 0.0188 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.