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 | LiV4(PO4)3 | data_[Li4V16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [9.8306]
_cell_length_b [16.4796]
_cell_length_c [6.4782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [LiV4(PO4)3]
_chemical_formula_sum '[Li4 V16 P12 O48]'
_cell_volume [1049.4979]
_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 0.2449 0.4449 0.0000 1
V V1 8 0.2417 0.7058 0.2510 1
V V2 4 0.0084 0.8599 0.0000 1
V V3 4 0.0488 0.4067 0.5000 1
P P4 4 0.0419 0.7849 0.5000 1
P P5 4 0.0496 0.3413 0.0000 1
P P6 4 0.2103 0.0374 0.0000 1
O O7 8 0.1011 0.3893 0.1875 1
O O8 8 0.1046 0.8206 0.3003 1
O O9 8 0.1626 0.0893 0.1918 1
O O10 4 0.0950 0.6934 0.5000 1
O O11 4 0.1075 0.6700 0.0000 1
O O12 4 0.1149 0.2180 0.5000 1
O O13 4 0.1180 0.2527 0.0000 1
O O14 4 0.1336 0.5259 0.5000 1
O O15 4 0.1478 0.9532 0.0000 1
] | 1.965 | 0.077 | 0.4513 | 0.076 |
MP | LiB5H2O9 | data_[Li4B20H8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [P2_1/c]
_cell_length_a [5.6063]
_cell_length_b [9.1894]
_cell_length_c [13.7481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiB5H2O9]
_chemical_formula_sum '[Li4 B20 H8 O36]'
_cell_volume [708.0524]
_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 0.4760 0.5953 0.3030 1
B B1 4 0.0950 0.1967 0.6816 1
B B2 4 0.1874 0.6729 0.6855 1
B B3 4 0.2336 0.5338 0.8422 1
B B4 4 0.2819 0.6406 0.5101 1
B B5 4 0.4860 0.6692 0.1013 1
H H6 4 0.1206 0.0003 0.9202 1
H H7 4 0.3394 0.2347 0.5795 1
O O8 4 0.0370 0.2213 0.7757 1
O O9 4 0.0396 0.6063 0.8793 1
O O10 4 0.1415 0.6095 0.5870 1
O O11 4 0.2582 0.5685 0.4219 1
O O12 4 0.2947 0.2375 0.1460 1
O O13 4 0.3054 0.5588 0.7488 1
O O14 4 0.3502 0.0598 0.4051 1
O O15 4 0.3536 0.6986 0.1809 1
O O16 4 0.4600 0.7455 0.5174 1
] | 6.25 | 0.0 | 0.7294 | 0.0 |
MP | Na6V2As(CO4)4 | data_[Na48V16As8C32O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3]
_cell_length_a [14.2079]
_cell_length_b [14.2079]
_cell_length_c [14.2079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [203]
_chemical_formula_structural [Na6V2As(CO4)4]
_chemical_formula_sum '[Na48 V16 As8 C32 O128]'
_cell_volume [2868.0526]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 48 0.0000 0.0000 0.2087 1
V V1 16 0.1250 0.1250 0.6250 1
As As2 8 0.0000 0.0000 0.0000 1
C C3 32 0.0893 0.0893 0.4107 1
O O4 96 0.0199 0.1471 0.3969 1
O O5 32 0.0701 0.0701 0.0701 1
] | 0.0 | 0.05 | 0.0 | 0.0544 |
MP | SrHfO3 | data_[Sr1Hf1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.1381]
_cell_length_b [4.1381]
_cell_length_c [4.1467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [SrHfO3]
_chemical_formula_sum '[Sr1 Hf1 O3]'
_cell_volume [71.0085]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.5000 0.5000 0.5148 1
Hf Hf1 1 0.0000 0.0000 0.9928 1
O O2 2 0.0000 0.5000 0.9752 1
O O3 1 0.0000 0.0000 0.4859 1
] | 3.73 | 0.033 | 0.6007 | 0.0392 |
MP | Cs2Ti(GeO3)3 | data_[Cs4Ti2Ge6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [7.3177]
_cell_length_b [7.3177]
_cell_length_c [10.5454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Cs2Ti(GeO3)3]
_chemical_formula_sum '[Cs4 Ti2 Ge6 O18]'
_cell_volume [489.0442]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.3333 0.6667 0.4413 1
Ti Ti1 2 0.0000 0.0000 0.0000 1
Ge Ge2 6 0.1424 0.3696 0.7500 1
O O3 12 0.0380 0.2388 0.6073 1
O O4 6 0.0706 0.5747 0.7500 1
] | 2.957 | 0.0 | 0.5448 | 0.0 |
MP | Na3SiBiCO7 | data_[Na6Si2Bi2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2428]
_cell_length_b [7.1920]
_cell_length_c [9.4745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3SiBiCO7]
_chemical_formula_sum '[Na6 Si2 Bi2 C2 O14]'
_cell_volume [357.2197]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2461 0.5118 0.2532 1
Na Na1 2 0.2313 0.2500 0.9129 1
Si Si2 2 0.2915 0.2500 0.5953 1
Bi Bi3 2 0.2290 0.7500 0.6331 1
C C4 2 0.2695 0.7500 0.9476 1
O O5 4 0.1948 0.0678 0.6851 1
O O6 2 0.0480 0.7500 0.8820 1
O O7 2 0.1896 0.2500 0.4269 1
O O8 2 0.2787 0.7500 0.0841 1
O O9 2 0.3926 0.7500 0.4101 1
O O10 2 0.4802 0.7500 0.8754 1
] | 3.408 | 0.0 | 0.5787 | 0.0 |
MP | Rb2MgO2 | data_[Rb16Mg8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7801]
_cell_length_b [6.4893]
_cell_length_c [16.2092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2MgO2]
_chemical_formula_sum '[Rb16 Mg8 O16]'
_cell_volume [905.6681]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0795 0.6288 0.3350 1
Rb Rb1 4 0.1473 0.1679 0.4706 1
Rb Rb2 4 0.3194 0.0841 0.7400 1
Rb Rb3 4 0.4315 0.5652 0.8790 1
Mg Mg4 4 0.2433 0.6285 0.6274 1
Mg Mg5 4 0.4119 0.5498 0.5403 1
O O6 4 0.1378 0.6956 0.6967 1
O O7 4 0.2601 0.7253 0.0273 1
O O8 4 0.3711 0.1285 0.9297 1
O O9 4 0.3831 0.0979 0.1422 1
] | 1.831 | 0.022 | 0.4358 | 0.0285 |
MP | LiMn2F9 | data_[Li2Mn4F18]
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 [P1]
_cell_length_a [5.2223]
_cell_length_b [5.2605]
_cell_length_c [14.5982]
_cell_angle_alpha [92.0474]
_cell_angle_beta [93.5859]
_cell_angle_gamma [118.7180]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMn2F9]
_chemical_formula_sum '[Li2 Mn4 F18]'
_cell_volume [350.0313]
_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 0.5400 0.2164 0.9621 1
Li Li1 1 0.7121 0.0250 0.4595 1
Mn Mn2 1 0.1725 0.1721 0.1553 1
Mn Mn3 1 0.3355 0.3144 0.3393 1
Mn Mn4 1 0.6721 0.6765 0.6563 1
Mn Mn5 1 0.8187 0.8389 0.8400 1
F F6 1 0.0126 0.2824 0.2585 1
F F7 1 0.0997 0.1215 0.4258 1
F F8 1 0.1354 0.4167 0.0841 1
F F9 1 0.1788 0.9355 0.8899 1
F F10 1 0.2318 0.9699 0.2614 1
F F11 1 0.3758 0.3415 0.6146 1
F F12 1 0.3919 0.0975 0.0807 1
F F13 1 0.4282 0.6678 0.3887 1
F F14 1 0.4677 0.7311 0.7610 1
F F15 1 0.5252 0.4734 0.2315 1
F F16 1 0.5893 0.8882 0.5783 1
F F17 1 0.6302 0.6017 0.9271 1
F F18 1 0.6484 0.3150 0.3977 1
F F19 1 0.7892 0.5214 0.7615 1
F F20 1 0.8180 0.1463 0.8969 1
F F21 1 0.8381 0.8731 0.1134 1
F F22 1 0.9234 0.6485 0.5879 1
F F23 1 0.9718 0.0293 0.7316 1
] | 2.279 | 0.014 | 0.4844 | 0.0199 |
MP | INO3 | data_[I4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.3425]
_cell_length_b [7.4228]
_cell_length_c [12.0962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [INO3]
_chemical_formula_sum '[I4 N4 O12]'
_cell_volume [389.9042]
_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
[
I I0 4 0.2454 0.9711 0.7855 1
N N1 4 0.1607 0.9854 0.5378 1
O O2 4 0.0344 0.9353 0.4452 1
O O3 4 0.0418 0.8989 0.6227 1
O O4 4 0.1359 0.9028 0.0458 1
] | 1.976 | 0.081 | 0.4525 | 0.079 |
MP | GeN3F7 | data_[Ge4N12F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9410]
_cell_length_b [11.6540]
_cell_length_c [11.0878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3327]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GeN3F7]
_chemical_formula_sum '[Ge4 N12 F28]'
_cell_volume [764.3537]
_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
[
Ge Ge0 2 0.0000 0.0000 0.0000 1
Ge Ge1 2 0.0000 0.0000 0.5000 1
N N2 4 0.0333 0.7358 0.7835 1
N N3 4 0.4242 0.5049 0.7519 1
N N4 4 0.4649 0.2282 0.9906 1
F F5 4 0.0084 0.1182 0.6822 1
F F6 4 0.0308 0.6473 0.5290 1
F F7 4 0.1579 0.0978 0.4225 1
F F8 4 0.2245 0.5058 0.4084 1
F F9 4 0.2486 0.5699 0.0565 1
F F10 4 0.2564 0.7380 0.7721 1
F F11 4 0.2785 0.0558 0.1737 1
] | 2.108 | 0.831 | 0.4668 | 0.4073 |
MP | BaTm2F8 | data_[Ba2Tm4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tm 1.2500 1.7500 1.0950
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.9623]
_cell_length_b [10.5055]
_cell_length_c [4.2715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9717]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaTm2F8]
_chemical_formula_sum '[Ba2 Tm4 F16]'
_cell_volume [308.6088]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Tm Tm1 4 0.0000 0.3245 0.5000 1
F F2 8 0.1873 0.1420 0.5604 1
F F3 4 0.0000 0.2635 0.0000 1
F F4 4 0.1050 0.5000 0.7700 1
] | 7.235 | 0.0 | 0.7667 | 0.0 |
MP | KAg2SbS3 | data_[K4Ag8Sb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8601]
_cell_length_b [9.5656]
_cell_length_c [11.0786]
_cell_angle_alpha [90.8322]
_cell_angle_beta [92.6546]
_cell_angle_gamma [90.5515]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KAg2SbS3]
_chemical_formula_sum '[K4 Ag8 Sb4 S12]'
_cell_volume [726.0928]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.1995 0.4232 0.1280 1
K K1 2 0.2995 0.5721 0.6340 1
Ag Ag2 2 0.0244 0.1028 0.3441 1
Ag Ag3 2 0.0835 0.8386 0.0470 1
Ag Ag4 2 0.4081 0.1588 0.5438 1
Ag Ag5 2 0.4829 0.2646 0.8584 1
Sb Sb6 2 0.0493 0.7919 0.3456 1
Sb Sb7 2 0.4641 0.9440 0.8518 1
S S8 2 0.1139 0.3117 0.4814 1
S S9 2 0.1210 0.3327 0.8285 1
S S10 2 0.1751 0.0845 0.1401 1
S S11 2 0.3560 0.7120 0.9264 1
S S12 2 0.3579 0.6605 0.3368 1
S S13 2 0.3597 0.9132 0.6370 1
] | 1.688 | 0.008 | 0.4184 | 0.0128 |
MP | Sm2CdSb3 | data_[Sm2Cd1Sb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [9.0611]
_cell_length_b [9.0611]
_cell_length_c [40.5896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sm2CdSb3]
_chemical_formula_sum '[Sm2 Cd1 Sb3]'
_cell_volume [3332.5604]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.5000 0.5000 0.2430 1
Cd Cd1 1 0.5000 0.5000 0.5000 1
Sb Sb2 2 0.5000 0.5000 0.3089 1
Sb Sb3 1 0.5000 0.5000 0.0000 1
] | 0.136 | 2.744 | 0.0813 | 0.7604 |
MP | Na2DyCuCl6 | data_[Na8Dy4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.2547]
_cell_length_b [10.2547]
_cell_length_c [10.2547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2DyCuCl6]
_chemical_formula_sum '[Na8 Dy4 Cu4 Cl24]'
_cell_volume [1078.3840]
_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
Dy Dy1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2552 1
] | 1.654 | 0.154 | 0.4141 | 0.1286 |
MP | ZnH8(NO2)6 | data_[Zn4H32N24O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8074]
_cell_length_b [12.4602]
_cell_length_c [13.2495]
_cell_angle_alpha [101.3154]
_cell_angle_beta [94.5070]
_cell_angle_gamma [107.1156]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnH8(NO2)6]
_chemical_formula_sum '[Zn4 H32 N24 O48]'
_cell_volume [1195.0530]
_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 0.0971 0.7939 0.7428 1
Zn Zn1 2 0.4455 0.6618 0.2408 1
H H2 2 0.0454 0.8696 0.4532 1
H H3 2 0.0482 0.6814 0.0809 1
H H4 2 0.0844 0.2748 0.8384 1
H H5 2 0.1049 0.4185 0.8754 1
H H6 2 0.1607 0.4902 0.5873 1
H H7 2 0.1712 0.1044 0.0912 1
H H8 2 0.1744 0.3509 0.9605 1
H H9 2 0.1920 0.8241 0.3816 1
H H10 2 0.2116 0.9666 0.4160 1
H H11 2 0.2318 0.9929 0.0313 1
H H12 2 0.2639 0.8975 0.5056 1
H H13 2 0.3051 0.1191 0.9949 1
H H14 2 0.3100 0.4169 0.5744 1
H H15 2 0.3129 0.5038 0.6907 1
H H16 2 0.3863 0.5606 0.5904 1
H H17 2 0.3887 0.1044 0.1125 1
N N18 2 0.0286 0.0122 0.7811 1
N N19 2 0.0795 0.3406 0.8975 1
N N20 2 0.0972 0.6506 0.8636 1
N N21 2 0.1793 0.8896 0.4384 1
N N22 2 0.1993 0.5971 0.3681 1
N N23 2 0.2645 0.3014 0.3614 1
N N24 2 0.2735 0.0812 0.0570 1
N N25 2 0.2916 0.4932 0.6111 1
N N26 2 0.3136 0.1762 0.5974 1
N N27 2 0.4309 0.4651 0.1161 1
N N28 2 0.4328 0.8796 0.7035 1
N N29 2 0.4508 0.8153 0.1128 1
O O30 2 0.0172 0.9072 0.1689 1
O O31 2 0.0472 0.9329 0.8308 1
O O32 2 0.0558 0.0019 0.6893 1
O O33 2 0.0580 0.7411 0.9006 1
O O34 2 0.0999 0.2783 0.3833 1
O O35 2 0.1104 0.5808 0.9167 1
O O36 2 0.1107 0.5610 0.4352 1
O O37 2 0.1234 0.6345 0.7671 1
O O38 2 0.1519 0.6583 0.3119 1
O O39 2 0.1824 0.1255 0.5267 1
O O40 2 0.2895 0.8366 0.6342 1
O O41 2 0.2919 0.2836 0.2691 1
O O42 2 0.2970 0.5042 0.1146 1
O O43 2 0.3047 0.2639 0.6669 1
O O44 2 0.3350 0.7540 0.1622 1
O O45 2 0.3471 0.5732 0.3533 1
O O46 2 0.3882 0.1868 0.8762 1
O O47 2 0.3915 0.3423 0.4371 1
O O48 2 0.3986 0.8722 0.0574 1
O O49 2 0.4056 0.8712 0.7967 1
O O50 2 0.4164 0.0745 0.3180 1
O O51 2 0.4233 0.3716 0.0593 1
O O52 2 0.4246 0.4702 0.8207 1
O O53 2 0.4535 0.1468 0.6044 1
] | 3.206 | 0.14 | 0.5641 | 0.1198 |
MP | LiYSe2 | data_[Li1Y1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0930]
_cell_length_b [4.0930]
_cell_length_c [5.5750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiYSe2]
_chemical_formula_sum '[Li1 Y1 Se2]'
_cell_volume [93.3982]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.0000 1
Y Y1 1 0.5000 0.5000 0.5000 1
Se Se2 1 0.0000 0.0000 0.5000 1
Se Se3 1 0.5000 0.5000 0.0000 1
] | 0.189 | 0.084 | 0.1038 | 0.0813 |
MP | SmCuO2 | data_[Sm3Cu3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6836]
_cell_length_b [3.6836]
_cell_length_c [17.1629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SmCuO2]
_chemical_formula_sum '[Sm3 Cu3 O6]'
_cell_volume [201.6841]
_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
[
Sm Sm0 3 -0.0000 -0.0000 0.5000 1
Cu Cu1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.1063 1
] | 2.514 | 0.0 | 0.5068 | 0.0 |
MP | La2ReO5 | data_[La8Re4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [8.9905]
_cell_length_b [8.9905]
_cell_length_c [6.0592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [La2ReO5]
_chemical_formula_sum '[La8 Re4 O20]'
_cell_volume [489.7585]
_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 8 0.1050 0.3182 0.5000 1
Re Re1 4 0.0000 0.0000 0.1879 1
O O2 16 0.0955 0.8121 0.2585 1
O O3 4 0.0000 0.5000 0.2500 1
] | 0.708 | 0.0 | 0.2561 | 0.0 |
MP | Cs2ErSi4O10F | data_[Cs16Er8Si32O80F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [22.6551]
_cell_length_b [9.0373]
_cell_length_c [12.1340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2ErSi4O10F]
_chemical_formula_sum '[Cs16 Er8 Si32 O80 F8]'
_cell_volume [2484.3116]
_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 0.0160 0.7500 0.0471 1
Cs Cs1 4 0.0439 0.7500 0.4428 1
Cs Cs2 4 0.2283 0.7500 0.1781 1
Cs Cs3 4 0.2373 0.7500 0.6226 1
Er Er4 8 0.1510 0.0001 0.9031 1
Si Si5 8 0.0208 0.5731 0.7508 1
Si Si6 8 0.1118 0.0703 0.1950 1
Si Si7 8 0.1175 0.0721 0.6244 1
Si Si8 8 0.1899 0.0704 0.4108 1
O O9 8 0.0482 0.0120 0.2472 1
O O10 8 0.0502 0.0009 0.6380 1
O O11 8 0.0556 0.5295 0.8604 1
O O12 8 0.1284 0.5094 0.0817 1
O O13 8 0.1401 0.0134 0.5019 1
O O14 8 0.1620 0.0244 0.7202 1
O O15 8 0.1625 0.0309 0.2884 1
O O16 8 0.2479 0.0094 0.9279 1
O O17 4 0.0176 0.7500 0.7237 1
O O18 4 0.1063 0.2500 0.6136 1
O O19 4 0.1085 0.2500 0.1817 1
O O20 4 0.1953 0.2500 0.4225 1
F F21 4 0.1451 0.2500 0.9138 1
F F22 4 0.1582 0.7500 0.8989 1
] | 4.809 | 0.0 | 0.6634 | 0.0 |
MP | CeTh3O8 | data_[Ce2Th6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.8950]
_cell_length_b [11.1659]
_cell_length_c [3.9487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CeTh3O8]
_chemical_formula_sum '[Ce2 Th6 O16]'
_cell_volume [348.0957]
_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
[
Ce Ce0 2 0.0000 0.5000 0.0000 1
Th Th1 4 0.2500 0.2500 0.5000 1
Th Th2 2 0.0000 0.0000 0.0000 1
O O3 8 0.2475 0.3759 0.0000 1
O O4 4 0.0000 0.1253 0.5000 1
O O5 4 0.0000 0.3772 0.5000 1
] | 1.78 | 0.005 | 0.4297 | 0.0088 |
MP | Sr3FeCo(ClO2)2 | data_[Sr6Fe2Co2Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.0896]
_cell_length_b [4.0896]
_cell_length_c [22.5258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Sr3FeCo(ClO2)2]
_chemical_formula_sum '[Sr6 Fe2 Co2 Cl4 O8]'
_cell_volume [376.7349]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.1508 1
Sr Sr1 2 0.0000 0.0000 0.8498 1
Sr Sr2 2 0.0000 0.0000 0.9972 1
Fe Fe3 2 0.0000 0.0000 0.5735 1
Co Co4 2 0.0000 0.0000 0.4204 1
Cl Cl5 2 0.0000 0.0000 0.3022 1
Cl Cl6 2 0.0000 0.0000 0.7056 1
O O7 4 0.0000 0.5000 0.0772 1
O O8 4 0.0000 0.5000 0.4230 1
] | 0.606 | 0.085 | 0.2322 | 0.082 |
MP | Li2Fe(PO3)4 | data_[Li4Fe2P8O24]
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 [P2_1/c]
_cell_length_a [7.5865]
_cell_length_b [9.4482]
_cell_length_c [8.6514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5367]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Fe(PO3)4]
_chemical_formula_sum '[Li4 Fe2 P8 O24]'
_cell_volume [522.7963]
_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 0.2285 0.6597 0.3543 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
P P2 4 0.2120 0.2172 0.3822 1
P P3 4 0.4537 0.0942 0.7677 1
O O4 4 0.0615 0.1124 0.2418 1
O O5 4 0.1104 0.1673 0.9248 1
O O6 4 0.3121 0.6125 0.6123 1
O O7 4 0.3560 0.5420 0.2681 1
O O8 4 0.3589 0.2273 0.8161 1
O O9 4 0.3877 0.1343 0.5618 1
] | 4.161 | 0.047 | 0.6275 | 0.0518 |
MP | In2HgTe4 | data_[In4Hg2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [6.4135]
_cell_length_b [6.4135]
_cell_length_c [12.7179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [In2HgTe4]
_chemical_formula_sum '[In4 Hg2 Te8]'
_cell_volume [523.1254]
_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
[
In In0 2 0.0000 0.0000 0.5000 1
In In1 2 0.0000 0.5000 0.7500 1
Hg Hg2 2 0.0000 0.0000 0.0000 1
Te Te3 8 0.2244 0.7302 0.3626 1
] | 0.53 | 0.0 | 0.213 | 0.0 |
MP | MgH40C10Br2(N2O)10 | data_[Mg2H80C20Br4N40O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8715]
_cell_length_b [7.2017]
_cell_length_c [24.0564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9011]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgH40C10Br2(N2O)10]
_chemical_formula_sum '[Mg2 H80 C20 Br4 N40 O20]'
_cell_volume [1706.2501]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
H H1 4 0.0922 0.5785 0.8728 1
H H2 4 0.1075 0.2170 0.8308 1
H H3 4 0.1253 0.1078 0.2383 1
H H4 4 0.1264 0.5439 0.2526 1
H H5 4 0.1300 0.7088 0.9331 1
H H6 4 0.1361 0.0728 0.6660 1
H H7 4 0.1476 0.5771 0.6039 1
H H8 4 0.2288 0.2387 0.4940 1
H H9 4 0.2622 0.1693 0.6281 1
H H10 4 0.2664 0.1969 0.3492 1
H H11 4 0.2812 0.6605 0.2422 1
H H12 4 0.2813 0.5102 0.7399 1
H H13 4 0.3119 0.6451 0.6292 1
H H14 4 0.3203 0.1207 0.4447 1
H H15 4 0.3669 0.5635 0.4413 1
H H16 4 0.3980 0.6617 0.0003 1
H H17 4 0.4295 0.6565 0.0725 1
H H18 4 0.4299 0.0150 0.8793 1
H H19 4 0.4993 0.1948 0.1846 1
H H20 4 0.4995 0.5713 0.8299 1
C C21 4 0.0692 0.2050 0.5923 1
C C22 4 0.1095 0.6741 0.7440 1
C C23 4 0.1576 0.2205 0.9146 1
C C24 4 0.2578 0.7006 0.5460 1
C C25 4 0.4451 0.7322 0.8938 1
Br Br26 4 0.4783 0.2263 0.8016 1
N N27 4 0.0634 0.6766 0.9000 1
N N28 4 0.1630 0.1345 0.6304 1
N N29 4 0.1700 0.2213 0.3611 1
N N30 4 0.1782 0.5144 0.7365 1
N N31 4 0.1795 0.6644 0.2469 1
N N32 4 0.2373 0.6397 0.5978 1
N N33 4 0.2547 0.2246 0.4537 1
N N34 4 0.3755 0.7094 0.0389 1
N N35 4 0.4188 0.5898 0.4073 1
N N36 4 0.4930 0.2040 0.6550 1
O O37 4 0.0191 0.1723 0.7526 1
O O38 4 0.0583 0.1209 0.9268 1
O O39 4 0.1066 0.2020 0.0510 1
O O40 4 0.1721 0.6716 0.5047 1
O O41 4 0.4218 0.5976 0.9252 1
] | 4.982 | 0.001 | 0.6722 | 0.0024 |
MP | K2MnH4(SO5)2 | data_[K4Mn2H8S4O20]
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
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6159]
_cell_length_b [7.4421]
_cell_length_c [10.8403]
_cell_angle_alpha [72.8286]
_cell_angle_beta [73.8451]
_cell_angle_gamma [69.7923]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2MnH4(SO5)2]
_chemical_formula_sum '[K4 Mn2 H8 S4 O20]'
_cell_volume [469.2113]
_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 0.2108 0.2507 0.6000 1
K K1 2 0.2646 0.7344 0.9262 1
Mn Mn2 2 0.2458 0.0272 0.2488 1
H H3 2 0.1591 0.4228 0.2144 1
H H4 2 0.2691 0.6596 0.3573 1
H H5 2 0.3556 0.6808 0.2023 1
H H6 2 0.3568 0.3228 0.2950 1
S S7 2 0.2555 0.7755 0.5752 1
S S8 2 0.2678 0.2276 0.9154 1
O O9 2 0.0737 0.3675 0.8631 1
O O10 2 0.1090 0.8800 0.6824 1
O O11 2 0.1431 0.6582 0.5437 1
O O12 2 0.1898 0.1062 0.0470 1
O O13 2 0.2276 0.7284 0.2711 1
O O14 2 0.2910 0.3118 0.2264 1
O O15 2 0.3097 0.9290 0.4549 1
O O16 2 0.3935 0.0893 0.8239 1
O O17 2 0.4148 0.3316 0.9276 1
O O18 2 0.4620 0.6492 0.6207 1
] | 3.847 | 0.006 | 0.6082 | 0.0101 |
MP | CoP2WO8 | data_[Co2P4W2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9556]
_cell_length_b [5.9805]
_cell_length_c [10.1848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4688]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CoP2WO8]
_chemical_formula_sum '[Co2 P4 W2 O16]'
_cell_volume [301.5640]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0661 0.7500 0.7182 1
P P1 2 0.1083 0.2500 0.5934 1
P P2 2 0.4023 0.2500 0.0921 1
W W3 2 0.4441 0.7500 0.2202 1
O O4 4 0.2651 0.0526 0.6699 1
O O5 4 0.2652 0.0454 0.1649 1
O O6 2 0.1546 0.2500 0.4483 1
O O7 2 0.1912 0.7500 0.3783 1
O O8 2 0.2945 0.7500 0.8851 1
O O9 2 0.3150 0.2500 0.9463 1
] | 2.019 | 0.064 | 0.4572 | 0.0659 |
MP | Li7Mn(OF)3 | data_[Li7Mn1O3F3]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4168]
_cell_length_b [5.5901]
_cell_length_c [5.8810]
_cell_angle_alpha [63.9320]
_cell_angle_beta [67.9035]
_cell_angle_gamma [63.2946]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7Mn(OF)3]
_chemical_formula_sum '[Li7 Mn1 O3 F3]'
_cell_volume [139.3105]
_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 0.1062 0.7784 0.6466 1
Li Li1 1 0.2215 0.5406 0.3369 1
Li Li2 1 0.4115 0.2493 0.9900 1
Li Li3 1 0.4902 0.1145 0.6170 1
Li Li4 1 0.5423 0.8598 0.3705 1
Li Li5 1 0.6114 0.6968 0.0122 1
Li Li6 1 0.8844 0.2250 0.3896 1
Mn Mn7 1 0.9545 0.0640 0.0010 1
O O8 1 0.2314 0.9209 0.2427 1
O O9 1 0.5785 0.2566 0.2409 1
O O10 1 0.7684 0.0386 0.7717 1
F F11 1 0.1596 0.3969 0.7277 1
F F12 1 0.4137 0.7731 0.7383 1
F F13 1 0.8911 0.5932 0.2537 1
] | 3.082 | 0.091 | 0.5546 | 0.0864 |
MP | Li7Co5O12 | data_[Li28Co20O48]
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
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.5480]
_cell_length_b [8.6570]
_cell_length_c [9.6532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.1886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li7Co5O12]
_chemical_formula_sum '[Li28 Co20 O48]'
_cell_volume [812.7494]
_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 0.1237 0.5833 0.8689 1
Li Li1 4 0.1263 0.2486 0.8790 1
Li Li2 4 0.1264 0.0817 0.3723 1
Li Li3 4 0.1269 0.4197 0.3825 1
Li Li4 4 0.1273 0.7432 0.3792 1
Li Li5 4 0.1283 0.9191 0.8838 1
Li Li6 2 0.0000 0.0799 0.0000 1
Li Li7 2 0.0000 0.5784 0.5000 1
Co Co8 4 0.2476 0.2434 0.2509 1
Co Co9 4 0.2492 0.4160 0.7476 1
Co Co10 4 0.2494 0.5858 0.2482 1
Co Co11 2 0.0000 0.2539 0.5000 1
Co Co12 2 0.0000 0.4182 0.0000 1
Co Co13 2 0.0000 0.7569 0.0000 1
Co Co14 2 0.0000 0.9121 0.5000 1
O O15 4 0.0653 0.0897 0.6753 1
O O16 4 0.0660 0.5926 0.1736 1
O O17 4 0.0667 0.9019 0.1789 1
O O18 4 0.0671 0.4000 0.6775 1
O O19 4 0.0760 0.2598 0.1866 1
O O20 4 0.0794 0.7594 0.6928 1
O O21 4 0.1799 0.4288 0.0660 1
O O22 4 0.1838 0.2488 0.5767 1
O O23 4 0.1845 0.7520 0.0774 1
O O24 4 0.1918 0.9208 0.5808 1
O O25 4 0.1929 0.5744 0.5745 1
O O26 4 0.1963 0.0792 0.0853 1
] | 0.36 | 0.023 | 0.1643 | 0.0295 |
MP | LiCo3(P3O10)2 | data_[Li4Co12P24O80]
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 [C222_1]
_cell_length_a [10.1778]
_cell_length_b [13.2982]
_cell_length_c [12.2475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [LiCo3(P3O10)2]
_chemical_formula_sum '[Li4 Co12 P24 O80]'
_cell_volume [1657.6452]
_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 0.0888 0.5000 0.5000 1
Co Co1 4 0.0000 0.2398 0.7500 1
Co Co2 4 0.0000 0.3027 0.2500 1
Co Co3 4 0.1235 0.0000 0.0000 1
P P4 8 0.0546 0.2085 0.4868 1
P P5 8 0.2294 0.1409 0.3156 1
P P6 8 0.2402 0.0594 0.7802 1
O O7 8 0.0204 0.2997 0.4173 1
O O8 8 0.0446 0.1207 0.0258 1
O O9 8 0.0805 0.2357 0.6050 1
O O10 8 0.1240 0.3515 0.8018 1
O O11 8 0.1316 0.4068 0.2294 1
O O12 8 0.1321 0.1354 0.7951 1
O O13 8 0.1418 0.2015 0.2413 1
O O14 8 0.1844 0.0253 0.3038 1
O O15 8 0.1933 0.1625 0.4417 1
O O16 8 0.2338 0.4938 0.3923 1
] | 0.96 | 0.053 | 0.3075 | 0.0569 |
MP | CeZr3O8 | data_[Ce2Zr6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.7071]
_cell_length_b [7.3878]
_cell_length_c [10.7489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CeZr3O8]
_chemical_formula_sum '[Ce2 Zr6 O16]'
_cell_volume [294.3814]
_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
[
Ce Ce0 2 0.5000 0.0000 0.5020 1
Zr Zr1 4 0.0000 0.2446 0.2499 1
Zr Zr2 2 0.5000 0.0000 0.9975 1
O O3 4 0.5000 0.2396 0.1034 1
O O4 4 0.5000 0.2416 0.8468 1
O O5 2 0.0000 0.0000 0.1521 1
O O6 2 0.0000 0.0000 0.3877 1
O O7 2 0.0000 0.0000 0.6543 1
O O8 2 0.0000 0.0000 0.9062 1
] | 2.187 | 0.058 | 0.4751 | 0.061 |
MP | Li2VOF4 | data_[Li8V4O4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.2257]
_cell_length_b [9.6220]
_cell_length_c [5.4292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li2VOF4]
_chemical_formula_sum '[Li8 V4 O4 F16]'
_cell_volume [377.4671]
_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 0.0477 0.7203 0.2579 1
Li Li1 4 0.1161 0.4280 0.2441 1
V V2 4 0.1960 0.0510 0.2416 1
O O3 4 0.1556 0.5793 0.5099 1
F F4 4 0.0227 0.0052 0.5542 1
F F5 4 0.1010 0.2351 0.2747 1
F F6 4 0.1334 0.5867 0.0128 1
F F7 4 0.2412 0.3508 0.7818 1
] | 2.645 | 0.066 | 0.5186 | 0.0675 |
MP | Na2Te | data_[Na8Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.3306]
_cell_length_b [7.3306]
_cell_length_c [7.3306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2Te]
_chemical_formula_sum '[Na8 Te4]'
_cell_volume [393.9315]
_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
Te Te1 4 0.0000 0.0000 0.0000 1
] | 2.028 | 0.0 | 0.4582 | 0.0 |
MP | K2ZrFe(PO4)3 | data_[K8Zr4Fe4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
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_13]
_cell_length_a [10.2103]
_cell_length_b [10.2103]
_cell_length_c [10.2103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K2ZrFe(PO4)3]
_chemical_formula_sum '[K8 Zr4 Fe4 P12 O48]'
_cell_volume [1064.4217]
_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 0.0490 0.0490 0.0490 1
K K1 4 0.1846 0.3154 0.6846 1
Zr Zr2 4 0.1640 0.6640 0.8360 1
Fe Fe3 4 0.1044 0.8956 0.3956 1
P P4 12 0.0185 0.2075 0.3708 1
O O5 12 0.0017 0.5568 0.7708 1
O O6 12 0.0153 0.0618 0.3290 1
O O7 12 0.0485 0.7943 0.2317 1
O O8 12 0.1017 0.8388 0.7521 1
] | 2.618 | 0.0 | 0.5162 | 0.0 |
MP | Ti2Cu9(B3O11)2 | data_[Ti4Cu18B12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
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 [7.4651]
_cell_length_b [10.7104]
_cell_length_c [11.8183]
_cell_angle_alpha [103.8640]
_cell_angle_beta [98.6369]
_cell_angle_gamma [91.0297]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti2Cu9(B3O11)2]
_chemical_formula_sum '[Ti4 Cu18 B12 O44]'
_cell_volume [905.5565]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.1155 0.0852 0.9324 1
Ti Ti1 2 0.3895 0.9005 0.0483 1
Cu Cu2 2 0.0536 0.7867 0.3029 1
Cu Cu3 2 0.0774 0.7650 0.8727 1
Cu Cu4 2 0.1312 0.4960 0.3887 1
Cu Cu5 2 0.1840 0.3577 0.9812 1
Cu Cu6 2 0.2430 0.0022 0.5105 1
Cu Cu7 2 0.3291 0.6320 0.0103 1
Cu Cu8 2 0.3695 0.2325 0.2037 1
Cu Cu9 2 0.3816 0.5009 0.6121 1
Cu Cu10 2 0.4331 0.2178 0.7116 1
B B11 2 0.0363 0.0728 0.3136 1
B B12 2 0.0574 0.4961 0.7938 1
B B13 2 0.1815 0.2595 0.4805 1
B B14 2 0.3285 0.7444 0.5324 1
B B15 2 0.4313 0.5038 0.2055 1
B B16 2 0.4879 0.9348 0.6964 1
O O17 2 0.0425 0.6047 0.7485 1
O O18 2 0.0531 0.6051 0.2815 1
O O19 2 0.0663 0.9466 0.7948 1
O O20 2 0.0781 0.9733 0.3659 1
O O21 2 0.0869 0.2139 0.8503 1
O O22 2 0.0934 0.1988 0.3687 1
O O23 2 0.1218 0.9208 0.0183 1
O O24 2 0.1595 0.4947 0.8991 1
O O25 2 0.1680 0.2396 0.0816 1
O O26 2 0.1907 0.3915 0.5051 1
O O27 2 0.2367 0.8166 0.4642 1
O O28 2 0.2517 0.1891 0.5584 1
O O29 2 0.3155 0.6128 0.5052 1
O O30 2 0.3403 0.7555 0.9150 1
O O31 2 0.3469 0.4951 0.0939 1
O O32 2 0.3665 0.0547 0.9612 1
O O33 2 0.3921 0.0488 0.2008 1
O O34 2 0.4131 0.0317 0.6532 1
O O35 2 0.4182 0.4101 0.2684 1
O O36 2 0.4265 0.7784 0.1394 1
O O37 2 0.4467 0.3982 0.7259 1
O O38 2 0.4482 0.8051 0.6366 1
] | 0.051 | 0.04 | 0.0383 | 0.0456 |
MP | Li2Co3NiO8 | data_[Li4Co6Ni2O16]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.6383]
_cell_length_b [5.6383]
_cell_length_c [9.4550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Li2Co3NiO8]
_chemical_formula_sum '[Li4 Co6 Ni2 O16]'
_cell_volume [260.3043]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.4980 1
Li Li1 2 0.3333 0.6667 0.8933 1
Co Co2 6 0.1685 0.3370 0.2143 1
Ni Ni3 2 0.3333 0.6667 0.4904 1
O O4 6 0.0361 0.5180 0.3264 1
O O5 6 0.1581 0.3163 0.6097 1
O O6 2 0.0000 0.0000 0.3127 1
O O7 2 0.3333 0.6667 0.1084 1
] | 0.935 | 0.004 | 0.3028 | 0.0073 |
MP | K2Al2Sb2O7 | data_[K2Al2Sb2O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7161]
_cell_length_b [5.7161]
_cell_length_c [8.2348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K2Al2Sb2O7]
_chemical_formula_sum '[K2 Al2 Sb2 O7]'
_cell_volume [233.0148]
_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
[
K K0 2 0.3333 0.6667 0.5907 1
Al Al1 2 0.0000 0.0000 0.2104 1
Sb Sb2 2 0.3333 0.6667 0.1560 1
O O3 6 0.1679 0.3359 0.2897 1
O O4 1 0.0000 0.0000 0.0000 1
] | 3.503 | 0.0 | 0.5854 | 0.0 |
MP | SrMg30CrO32 | data_[Sr1Mg30Cr1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5860]
_cell_length_b [8.5860]
_cell_length_c [8.6535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrMg30CrO32]
_chemical_formula_sum '[Sr1 Mg30 Cr1 O32]'
_cell_volume [637.9332]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2550 0.2553 1
Mg Mg2 8 0.2507 0.5000 0.2519 1
Mg Mg3 4 0.2504 0.2504 0.5000 1
Mg Mg4 4 0.2541 0.2541 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Cr Cr9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2496 0.2496 0.2489 1
O O11 4 0.0000 0.2532 0.5000 1
O O12 4 0.0000 0.2701 0.0000 1
O O13 4 0.0000 0.5000 0.2531 1
O O14 4 0.2484 0.5000 0.5000 1
O O15 4 0.2520 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2698 1
O O17 2 0.5000 0.5000 0.2644 1
] | 0.672 | 0.07 | 0.2479 | 0.0706 |
MP | CsDy2Ag3Te5 | data_[Cs4Dy8Ag12Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Dy 1.2200 1.7500 1.1310
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5831]
_cell_length_b [16.5113]
_cell_length_c [18.6791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsDy2Ag3Te5]
_chemical_formula_sum '[Cs4 Dy8 Ag12 Te20]'
_cell_volume [1413.5098]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.4423 0.7500 1
Dy Dy1 8 0.0000 0.3078 0.0942 1
Ag Ag2 8 0.0000 0.0827 0.0352 1
Ag Ag3 4 0.0000 0.1586 0.7500 1
Te Te4 8 0.0000 0.0654 0.6180 1
Te Te5 8 0.0000 0.3225 0.5712 1
Te Te6 4 0.0000 0.2456 0.2500 1
] | 1.073 | 0.0 | 0.3278 | 0.0 |
MP | CaSn2S5 | data_[Ca4Sn8S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.1745]
_cell_length_b [9.8629]
_cell_length_c [6.5511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaSn2S5]
_chemical_formula_sum '[Ca4 Sn8 S20]'
_cell_volume [980.4590]
_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 0.0305 0.2500 0.6290 1
Sn Sn1 8 0.1725 0.5394 0.1376 1
S S2 8 0.0511 0.0389 0.3247 1
S S3 8 0.1860 0.0759 0.8023 1
S S4 4 0.1008 0.7500 0.0251 1
] | 0.976 | 0.194 | 0.3105 | 0.1526 |
MP | SF4 | data_[S8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.0787]
_cell_length_b [7.1308]
_cell_length_c [13.6708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SF4]
_chemical_formula_sum '[S8 F32]'
_cell_volume [690.0562]
_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
[
S S0 4 0.2204 0.0417 0.9751 1
S S1 4 0.2299 0.4245 0.2360 1
F F2 4 0.0032 0.9548 0.2405 1
F F3 4 0.0183 0.9626 0.0014 1
F F4 4 0.0318 0.5787 0.7130 1
F F5 4 0.1544 0.2458 0.0335 1
F F6 4 0.1655 0.0133 0.5700 1
F F7 4 0.2124 0.5835 0.1559 1
F F8 4 0.2255 0.4535 0.8297 1
F F9 4 0.2274 0.1715 0.4283 1
] | 4.903 | 0.027 | 0.6682 | 0.0335 |
MP | Ca3MnO4 | data_[Ca6Mn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.7079]
_cell_length_b [9.5043]
_cell_length_c [3.3712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ca3MnO4]
_chemical_formula_sum '[Ca6 Mn2 O8]'
_cell_volume [214.9244]
_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 4 0.2500 0.2500 0.5000 1
Ca Ca1 2 0.0000 0.5000 0.0000 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
O O3 4 0.0000 0.2471 0.0000 1
O O4 4 0.2430 0.0000 0.5000 1
] | 2.837 | 0.034 | 0.535 | 0.0402 |
MP | Tl2(SeO3)3 | data_[Tl8Se12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7999]
_cell_length_b [11.5489]
_cell_length_c [17.7964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2(SeO3)3]
_chemical_formula_sum '[Tl8 Se12 O36]'
_cell_volume [971.5040]
_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 0.1228 0.5613 0.7958 1
Tl Tl1 4 0.3847 0.1484 0.1272 1
Se Se2 4 0.1865 0.0541 0.9065 1
Se Se3 4 0.2724 0.1054 0.5518 1
Se Se4 4 0.3714 0.6783 0.1932 1
O O5 4 0.0652 0.6059 0.1624 1
O O6 4 0.0869 0.5894 0.3899 1
O O7 4 0.0923 0.1213 0.8183 1
O O8 4 0.1391 0.1642 0.6297 1
O O9 4 0.3332 0.7450 0.7770 1
O O10 4 0.3983 0.2370 0.5257 1
O O11 4 0.4181 0.0732 0.2503 1
O O12 4 0.4330 0.5289 0.9068 1
O O13 4 0.4520 0.5306 0.5863 1
] | 2.218 | 0.0 | 0.4783 | 0.0 |
MP | Mg2InGa | data_[Mg4In2Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.8809]
_cell_length_b [11.6828]
_cell_length_c [17.2152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg2InGa]
_chemical_formula_sum '[Mg4 In2 Ga2]'
_cell_volume [2188.3807]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2435 0.0000 0.0000 1
In In1 2 0.0000 0.5000 0.5000 1
Ga Ga2 2 0.0000 0.0000 0.0000 1
] | 0.006 | 1.44 | 0.007 | 0.5557 |
MP | Ca2HoF7 | data_[Ca12Ho6F42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ho 1.2300 1.7500 1.0410
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.7809]
_cell_length_b [3.6850]
_cell_length_c [30.3365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9613]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca2HoF7]
_chemical_formula_sum '[Ca12 Ho6 F42]'
_cell_volume [865.1134]
_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
[
Ca Ca0 2 0.0261 0.5000 0.6665 1
Ca Ca1 2 0.0973 0.0000 0.5454 1
Ca Ca2 2 0.1108 0.0000 0.7888 1
Ca Ca3 2 0.1926 0.5000 0.9112 1
Ca Ca4 2 0.4764 0.0000 0.1237 1
Ca Ca5 2 0.4853 0.5000 0.9977 1
Ho Ho6 2 0.3264 0.5000 0.4507 1
Ho Ho7 2 0.3908 0.0000 0.3420 1
Ho Ho8 2 0.4538 0.5000 0.2332 1
F F9 2 0.0116 0.0000 0.9056 1
F F10 2 0.0148 0.0000 0.0651 1
F F11 2 0.0368 0.5000 0.5920 1
F F12 2 0.0368 0.5000 0.2794 1
F F13 2 0.0752 0.0000 0.1685 1
F F14 2 0.1121 0.0000 0.7140 1
F F15 2 0.1198 0.0000 0.4686 1
F F16 2 0.1636 0.5000 0.9897 1
F F17 2 0.1673 0.5000 0.3635 1
F F18 2 0.1944 0.5000 0.8360 1
F F19 2 0.2246 0.0000 0.2563 1
F F20 2 0.2662 0.5000 0.1172 1
F F21 2 0.2845 0.5000 0.5310 1
F F22 2 0.3263 0.0000 0.4141 1
F F23 2 0.3307 0.5000 0.6564 1
F F24 2 0.3389 0.0000 0.9499 1
F F25 2 0.3748 0.5000 0.3053 1
F F26 2 0.4032 0.0000 0.1950 1
F F27 2 0.4137 0.0000 0.7783 1
F F28 2 0.4480 0.0000 0.4953 1
F F29 2 0.4798 0.5000 0.3888 1
] | 3.251 | 0.205 | 0.5674 | 0.1589 |
MP | Mo3P5Pb3O23 | data_[Mo12P20Pb12O92]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.5779]
_cell_length_b [15.9308]
_cell_length_c [8.2806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mo3P5Pb3O23]
_chemical_formula_sum '[Mo12 P20 Pb12 O92]'
_cell_volume [1923.0705]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 8 0.1518 0.0830 0.5047 1
Mo Mo1 4 0.1532 0.7500 0.5563 1
P P2 8 0.0623 0.5946 0.3204 1
P P3 8 0.1452 0.5720 0.7858 1
P P4 4 0.0670 0.2500 0.2987 1
Pb Pb5 8 0.0966 0.0849 0.0432 1
Pb Pb6 4 0.1098 0.7500 0.0453 1
O O7 8 0.0170 0.0842 0.5571 1
O O8 8 0.0267 0.6311 0.1577 1
O O9 8 0.0537 0.5415 0.8573 1
O O10 8 0.1118 0.5087 0.3000 1
O O11 8 0.1289 0.1696 0.3188 1
O O12 8 0.1328 0.6597 0.3848 1
O O13 8 0.1432 0.6674 0.7497 1
O O14 8 0.1725 0.5253 0.6299 1
O O15 8 0.1887 0.1530 0.6477 1
O O16 8 0.2185 0.5558 0.9178 1
O O17 4 0.0077 0.7500 0.5727 1
O O18 4 0.0327 0.2500 0.1213 1
O O19 4 0.2289 0.2500 0.0352 1
] | 2.538 | 0.007 | 0.509 | 0.0115 |
MP | Cs5Te3 | data_[Cs20Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [15.1151]
_cell_length_b [15.1151]
_cell_length_c [7.1649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Cs5Te3]
_chemical_formula_sum '[Cs20 Te12]'
_cell_volume [1636.9402]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0877 0.7812 0.0000 1
Cs Cs1 8 0.0904 0.2243 0.5000 1
Cs Cs2 4 0.0000 0.5000 0.2500 1
Te Te3 8 0.1546 0.3430 0.0000 1
Te Te4 4 0.0000 0.0000 0.3024 1
] | 0.512 | 0.0 | 0.2083 | 0.0 |
MP | KVH6SeO9 | data_[K2V2H12Se2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.4662]
_cell_length_b [10.1411]
_cell_length_c [6.6999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7945]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KVH6SeO9]
_chemical_formula_sum '[K2 V2 H12 Se2 O18]'
_cell_volume [418.3236]
_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 0.3050 0.1543 0.8170 1
V V1 2 0.3886 0.5049 0.6119 1
H H2 2 0.0162 0.3622 0.3155 1
H H3 2 0.1158 0.8581 0.9200 1
H H4 2 0.2069 0.5824 0.1841 1
H H5 2 0.2358 0.7116 0.3139 1
H H6 2 0.3270 0.7673 0.7450 1
H H7 2 0.4629 0.2704 0.3370 1
Se Se8 2 0.0695 0.0011 0.2657 1
O O9 2 0.0178 0.0855 0.0459 1
O O10 2 0.0423 0.8403 0.2210 1
O O11 2 0.0803 0.5587 0.5833 1
O O12 2 0.1333 0.8699 0.7809 1
O O13 2 0.3054 0.6248 0.3114 1
O O14 2 0.3212 0.3669 0.4664 1
O O15 2 0.3216 0.0360 0.4307 1
O O16 2 0.4513 0.7132 0.7297 1
O O17 2 0.4631 0.4528 0.8572 1
] | 2.719 | 0.022 | 0.5251 | 0.0285 |
MP | CsCaH3 | data_[Cs1Ca1H3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.6212]
_cell_length_b [4.6212]
_cell_length_c [4.6212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsCaH3]
_chemical_formula_sum '[Cs1 Ca1 H3]'
_cell_volume [98.6871]
_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
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Ca Ca1 1 0.5000 0.5000 0.5000 1
H H2 3 0.0000 0.5000 0.5000 1
] | 3.141 | 0.012 | 0.5592 | 0.0176 |
MP | AgH3BrN | data_[Ag2H6Br2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.3750]
_cell_length_b [6.1286]
_cell_length_c [6.9268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7481]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AgH3BrN]
_chemical_formula_sum '[Ag2 H6 Br2 N2]'
_cell_volume [184.0295]
_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
[
Ag Ag0 2 0.3266 0.2500 0.9678 1
H H1 4 0.3314 0.6153 0.3118 1
H H2 2 0.3665 0.2500 0.5749 1
Br Br3 2 0.0176 0.7500 0.7664 1
N N4 2 0.4690 0.7500 0.3048 1
] | 2.461 | 0.047 | 0.5019 | 0.0518 |
MP | Fe2Ni3H4(Se3O10)2 | data_[Fe2Ni3H4Se6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5345]
_cell_length_b [8.0705]
_cell_length_c [8.9448]
_cell_angle_alpha [85.3361]
_cell_angle_beta [78.3610]
_cell_angle_gamma [76.4983]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe2Ni3H4(Se3O10)2]
_chemical_formula_sum '[Fe2 Ni3 H4 Se6 O20]'
_cell_volume [448.9605]
_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
[
Fe Fe0 2 0.1353 0.3973 0.1188 1
Ni Ni1 2 0.3094 0.6751 0.2654 1
Ni Ni2 1 0.5000 0.0000 0.0000 1
H H3 2 0.1296 0.6346 0.5576 1
H H4 2 0.3142 0.4661 0.5355 1
Se Se5 2 0.2031 0.2138 0.7752 1
Se Se6 2 0.2364 0.0740 0.3690 1
Se Se7 2 0.3321 0.7111 0.8705 1
O O8 2 0.0229 0.6196 0.2328 1
O O9 2 0.0589 0.2465 0.2957 1
O O10 2 0.1333 0.9052 0.3482 1
O O11 2 0.1693 0.5611 0.9291 1
O O12 2 0.2331 0.2024 0.9695 1
O O13 2 0.2479 0.5702 0.4822 1
O O14 2 0.3299 0.7992 0.0397 1
O O15 2 0.4006 0.3106 0.6824 1
O O16 2 0.4156 0.4307 0.1635 1
O O17 2 0.4590 0.0553 0.2228 1
] | 2.092 | 0.0 | 0.4651 | 0.0 |
MP | KSi5BO13 | data_[K2Si10B2O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [13.4967]
_cell_length_b [4.7536]
_cell_length_c [8.7451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [KSi5BO13]
_chemical_formula_sum '[K2 Si10 B2 O26]'
_cell_volume [561.0722]
_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 0.4776 0.8854 1
Si Si1 4 0.1991 0.8631 0.6732 1
Si Si2 4 0.2053 0.6373 0.3310 1
Si Si3 2 0.0000 0.4219 0.4185 1
B B4 2 0.0000 0.9235 0.6003 1
O O5 4 0.0885 0.9926 0.6944 1
O O6 4 0.0968 0.4964 0.3115 1
O O7 4 0.2098 0.5999 0.7945 1
O O8 4 0.2174 0.8971 0.2109 1
O O9 4 0.2270 0.7500 0.5028 1
O O10 2 0.0000 0.0307 0.1117 1
O O11 2 0.0000 0.0874 0.4577 1
O O12 2 0.0000 0.6153 0.5716 1
] | 0.32 | 0.124 | 0.1514 | 0.1093 |
MP | LiVPO4 | data_[Li6V6P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.9373]
_cell_length_b [4.9373]
_cell_length_c [23.8943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiVPO4]
_chemical_formula_sum '[Li6 V6 P6 O24]'
_cell_volume [504.4384]
_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
[
Li Li0 6 0.0000 0.0000 0.7172 1
V V1 6 0.0000 0.0000 0.8379 1
P P2 6 0.0000 0.0000 0.4228 1
O O3 18 0.0217 0.3786 0.1123 1
O O4 6 0.0000 0.0000 0.3601 1
] | 2.576 | 0.053 | 0.5125 | 0.0569 |
MP | V(SbO3)4 | data_[V1Sb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0918]
_cell_length_b [5.4998]
_cell_length_c [7.6572]
_cell_angle_alpha [94.7003]
_cell_angle_beta [90.2778]
_cell_angle_gamma [91.0260]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V(SbO3)4]
_chemical_formula_sum '[V1 Sb4 O12]'
_cell_volume [213.6732]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.9919 0.5966 0.7221 1
Sb Sb1 1 0.0047 0.9930 0.0304 1
Sb Sb2 1 0.4908 0.4606 0.4881 1
Sb Sb3 1 0.5080 0.4671 0.0237 1
Sb Sb4 1 0.9878 0.9914 0.4977 1
O O5 1 0.1487 0.9831 0.2700 1
O O6 1 0.1774 0.2975 0.5970 1
O O7 1 0.1855 0.6554 0.9358 1
O O8 1 0.2754 0.7519 0.5870 1
O O9 1 0.3190 0.1619 0.9432 1
O O10 1 0.3507 0.4875 0.2580 1
O O11 1 0.6552 0.1408 0.4469 1
O O12 1 0.6608 0.4633 0.7513 1
O O13 1 0.6899 0.7872 0.0723 1
O O14 1 0.8265 0.6475 0.4765 1
O O15 1 0.8283 0.3007 0.0803 1
O O16 1 0.8994 0.9329 0.7605 1
] | 1.342 | 0.046 | 0.371 | 0.0509 |
MP | Na2Mo2O5 | data_[Na8Mo8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.0039]
_cell_length_b [15.1006]
_cell_length_c [5.6420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.9789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Na2Mo2O5]
_chemical_formula_sum '[Na8 Mo8 O20]'
_cell_volume [490.7048]
_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 0.2132 0.3516 0.4658 1
Na Na1 4 0.2921 0.1384 0.5461 1
Mo Mo2 4 0.2573 0.2481 0.0135 1
Mo Mo3 2 0.1450 0.0000 0.9005 1
Mo Mo4 2 0.3477 0.5000 0.0041 1
O O5 4 0.0058 0.2541 0.0090 1
O O6 4 0.0078 0.7757 0.5127 1
O O7 4 0.2213 0.3875 0.9241 1
O O8 4 0.3072 0.1082 0.1240 1
O O9 2 0.0922 0.0000 0.4950 1
O O10 2 0.3028 0.5000 0.5959 1
] | 0.666 | 0.201 | 0.2465 | 0.1566 |
MP | Li2(CoO2)3 | data_[Li8Co12O24]
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
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [8.7928]
_cell_length_b [5.1597]
_cell_length_c [10.2061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li2(CoO2)3]
_chemical_formula_sum '[Li8 Co12 O24]'
_cell_volume [463.0320]
_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 0.2500 0.0963 0.2500 1
Co Co1 8 0.1676 0.0000 0.5000 1
Co Co2 4 0.0000 0.0000 0.0000 1
O O3 16 0.1786 0.3473 0.3909 1
O O4 8 0.0000 0.1677 0.5916 1
] | 0.052 | 0.17 | 0.0389 | 0.1384 |
MP | Ca3Fe2(WO6)2 | data_[Ca9Fe6W6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.5517]
_cell_length_b [5.5517]
_cell_length_c [27.2165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca3Fe2(WO6)2]
_chemical_formula_sum '[Ca9 Fe6 W6 O36]'
_cell_volume [726.4618]
_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
[
Ca Ca0 3 0.0000 0.0000 0.3758 1
Ca Ca1 3 0.0000 0.0000 0.6198 1
Ca Ca2 3 0.0000 0.0000 0.8688 1
Fe Fe3 3 0.0000 0.0000 0.2475 1
Fe Fe4 3 0.0000 0.0000 0.7512 1
W W5 3 0.0000 0.0000 0.0014 1
W W6 3 0.0000 0.0000 0.4984 1
O O7 9 0.0026 0.5013 0.1270 1
O O8 9 0.0031 0.5016 0.6263 1
O O9 9 0.0041 0.5020 0.3725 1
O O10 9 0.1758 0.3515 0.2116 1
] | 1.768 | 0.089 | 0.4283 | 0.0849 |
MP | Sr2Fe2O5 | data_[Sr16Fe16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.6129]
_cell_length_b [11.5925]
_cell_length_c [15.6646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Sr2Fe2O5]
_chemical_formula_sum '[Sr16 Fe16 O40]'
_cell_volume [1019.2607]
_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
[
Sr Sr0 8 0.0066 0.7405 0.1086 1
Sr Sr1 8 0.4937 0.5095 0.1087 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
Fe Fe3 4 0.0430 0.5346 0.7500 1
Fe Fe4 4 0.4559 0.2158 0.7500 1
Fe Fe5 4 0.4992 0.2500 0.0000 1
O O6 8 0.0149 0.5267 0.1402 1
O O7 8 0.2493 0.1254 0.5079 1
O O8 8 0.2510 0.6244 0.5114 1
O O9 8 0.4898 0.7222 0.1403 1
O O10 4 0.1144 0.1829 0.7500 1
O O11 4 0.3843 0.5677 0.7500 1
] | 0.805 | 0.001 | 0.277 | 0.0024 |
MP | SnPHO4 | data_[Sn4P4H4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6703]
_cell_length_b [13.7726]
_cell_length_c [5.8927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6457]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnPHO4]
_chemical_formula_sum '[Sn4 P4 H4 O16]'
_cell_volume [374.7277]
_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 0.0515 0.1570 0.1084 1
P P1 4 0.4283 0.6506 0.9368 1
H H2 4 0.4120 0.0136 0.7015 1
O O3 4 0.1967 0.7173 0.7999 1
O O4 4 0.3036 0.2127 0.4564 1
O O5 4 0.3180 0.5907 0.1244 1
O O6 4 0.4806 0.0817 0.7569 1
] | 3.398 | 0.0 | 0.578 | 0.0 |
MP | RbMnH4Cl3O2 | data_[Rb2Mn2H8Cl6O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6352]
_cell_length_b [7.3159]
_cell_length_c [8.9870]
_cell_angle_alpha [91.2631]
_cell_angle_beta [107.6042]
_cell_angle_gamma [112.1008]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbMnH4Cl3O2]
_chemical_formula_sum '[Rb2 Mn2 H8 Cl6 O4]'
_cell_volume [380.6820]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.2632 0.9429 0.1811 1
Mn Mn1 2 0.0003 0.6653 0.6682 1
H H2 2 0.2231 0.1783 0.5970 1
H H3 2 0.2463 0.5238 0.9349 1
H H4 2 0.3789 0.5514 0.8114 1
H H5 2 0.4120 0.2962 0.5214 1
Cl Cl6 2 0.2194 0.0265 0.8026 1
Cl Cl7 2 0.2463 0.7025 0.4900 1
Cl Cl8 2 0.2503 0.4208 0.1569 1
O O9 2 0.2455 0.2426 0.5039 1
O O10 2 0.2489 0.5682 0.8320 1
] | 2.375 | 0.0 | 0.4938 | 0.0 |
MP | SrCrHO2 | data_[Sr1Cr1H1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0110]
_cell_length_b [4.0110]
_cell_length_c [3.6055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrCrHO2]
_chemical_formula_sum '[Sr1 Cr1 H1 O2]'
_cell_volume [58.0052]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.5000 1
Cr Cr1 1 0.5000 0.5000 0.0000 1
H H2 1 0.5000 0.5000 0.5000 1
O O3 2 0.0000 0.5000 0.0000 1
] | 0.556 | 0.0 | 0.2197 | 0.0 |
MP | Ho2P4O13 | data_[Ho8P16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.9644]
_cell_length_b [6.7758]
_cell_length_c [12.9941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ho2P4O13]
_chemical_formula_sum '[Ho8 P16 O52]'
_cell_volume [1012.0018]
_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 8 0.1931 0.4980 0.0513 1
P P1 8 0.0117 0.1481 0.8661 1
P P2 8 0.2332 0.0062 0.6596 1
O O3 8 0.0047 0.3202 0.9400 1
O O4 8 0.0967 0.0033 0.6532 1
O O5 8 0.1129 0.0095 0.8968 1
O O6 8 0.1993 0.4941 0.2240 1
O O7 8 0.2443 0.3182 0.4065 1
O O8 8 0.2492 0.3248 0.9051 1
O O9 4 0.0000 0.2444 0.7500 1
] | 5.539 | 0.038 | 0.6989 | 0.0438 |
MP | P4WO12 | data_[P16W4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.9677]
_cell_length_b [8.4236]
_cell_length_c [9.5930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [P4WO12]
_chemical_formula_sum '[P16 W4 O48]'
_cell_volume [1047.8892]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.1393 0.1759 0.5021 1
P P1 8 0.1538 0.4687 0.0124 1
W W2 4 0.0000 0.3600 0.7500 1
O O3 8 0.0679 0.1916 0.6279 1
O O4 8 0.0726 0.4661 0.1265 1
O O5 8 0.1078 0.0911 0.3766 1
O O6 8 0.1247 0.3759 0.8819 1
O O7 8 0.1811 0.3563 0.4656 1
O O8 8 0.2447 0.1051 0.5749 1
] | 2.951 | 0.014 | 0.5443 | 0.0199 |
MP | Ca2PN3 | data_[Ca16P8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.2243]
_cell_length_b [10.3876]
_cell_length_c [11.3170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ca2PN3]
_chemical_formula_sum '[Ca16 P8 N24]'
_cell_volume [614.1496]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.0000 0.0524 0.1420 1
Ca Ca1 8 0.0000 0.1376 0.5741 1
P P2 8 0.0000 0.2444 0.3347 1
N N3 8 0.0000 0.0889 0.3596 1
N N4 8 0.0000 0.1602 0.9493 1
N N5 8 0.2500 0.2112 0.7500 1
] | 2.602 | 0.0 | 0.5148 | 0.0 |
MP | La8Al7GaO24 | data_[La8Al7Ga1O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [7.6521]
_cell_length_b [7.6521]
_cell_length_c [7.6521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [La8Al7GaO24]
_chemical_formula_sum '[La8 Al7 Ga1 O24]'
_cell_volume [448.0743]
_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 8 0.2502 0.2502 0.2502 1
Al Al1 3 0.0000 0.0000 0.5000 1
Al Al2 3 0.0000 0.5000 0.5000 1
Al Al3 1 0.5000 0.5000 0.5000 1
Ga Ga4 1 0.0000 0.0000 0.0000 1
O O5 12 0.0000 0.2504 0.5000 1
O O6 6 0.0000 0.0000 0.2557 1
O O7 6 0.2501 0.5000 0.5000 1
] | 3.693 | 0.019 | 0.5982 | 0.0254 |
MP | Li3CrPCO7 | data_[Li6Cr2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.9756]
_cell_length_b [6.5303]
_cell_length_c [8.5797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8164]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3CrPCO7]
_chemical_formula_sum '[Li6 Cr2 P2 C2 O14]'
_cell_volume [277.7842]
_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 0.2636 0.5224 0.3012 1
Li Li1 2 0.2720 0.2430 0.8848 1
Li Li2 2 0.2736 0.7567 0.6410 1
Cr Cr3 2 0.2551 0.0165 0.2542 1
P P4 2 0.2273 0.2425 0.5876 1
C C5 2 0.2129 0.7448 0.9584 1
O O6 2 0.0342 0.7271 0.8402 1
O O7 2 0.0857 0.7467 0.4242 1
O O8 2 0.1273 0.7761 0.0987 1
O O9 2 0.3233 0.2471 0.4186 1
O O10 2 0.3348 0.0571 0.6861 1
O O11 2 0.3409 0.4334 0.6816 1
O O12 2 0.4650 0.7362 0.9411 1
] | 2.701 | 0.084 | 0.5235 | 0.0813 |
MP | ErS2 | data_[Er4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8611]
_cell_length_b [3.8693]
_cell_length_c [7.7818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1057]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ErS2]
_chemical_formula_sum '[Er4 S8]'
_cell_volume [236.6987]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.2747 0.7150 0.6292 1
S S1 4 0.0031 0.1662 0.6121 1
S S2 4 0.3696 0.2396 0.8748 1
] | 0.351 | 0.027 | 0.1615 | 0.0335 |
MP | Rb2NpO4 | data_[Rb4Np2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Np 1.3600 1.7500 1.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3716]
_cell_length_b [4.3716]
_cell_length_c [14.1386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb2NpO4]
_chemical_formula_sum '[Rb4 Np2 O8]'
_cell_volume [270.1971]
_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 0.0000 0.0000 0.3486 1
Np Np1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.0000 0.1363 1
O O3 4 0.0000 0.5000 0.0000 1
] | 0.272 | 0.0 | 0.1351 | 0.0 |
MP | K2Co(PO3)4 | data_[K8Co4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.2719]
_cell_length_b [12.7455]
_cell_length_c [7.7758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7852]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K2Co(PO3)4]
_chemical_formula_sum '[K8 Co4 P16 O48]'
_cell_volume [1089.4215]
_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 0.1328 0.3742 0.5799 1
K K1 4 0.3366 0.1338 0.4157 1
Co Co2 4 0.0004 0.1537 0.2495 1
P P3 4 0.1123 0.0770 0.6797 1
P P4 4 0.1664 0.3382 0.0742 1
P P5 4 0.3196 0.1872 0.9192 1
P P6 4 0.3938 0.4239 0.3349 1
O O7 4 0.0092 0.1250 0.7713 1
O O8 4 0.0757 0.4155 0.9785 1
O O9 4 0.0990 0.0396 0.1550 1
O O10 4 0.1209 0.1478 0.5277 1
O O11 4 0.1338 0.2635 0.2067 1
O O12 4 0.2162 0.2756 0.9218 1
O O13 4 0.2356 0.0886 0.8329 1
O O14 4 0.2848 0.4049 0.1659 1
O O15 4 0.3744 0.3566 0.4858 1
O O16 4 0.3875 0.1549 0.0977 1
O O17 4 0.3898 0.2226 0.7849 1
O O18 4 0.4027 0.4589 0.8531 1
] | 2.746 | 0.049 | 0.5274 | 0.0535 |
MP | Sr5(SiN3)2 | data_[Sr20Si8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2061]
_cell_length_b [6.5338]
_cell_length_c [13.4408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1663]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr5(SiN3)2]
_chemical_formula_sum '[Sr20 Si8 N24]'
_cell_volume [882.2230]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0591 0.2639 0.4951 1
Sr Sr1 8 0.1550 0.0764 0.2143 1
Sr Sr2 4 0.0000 0.3872 0.7500 1
Si Si3 8 0.2246 0.1353 0.9256 1
N N4 8 0.0650 0.0515 0.8746 1
N N5 8 0.1524 0.4441 0.1443 1
N N6 8 0.2220 0.4167 0.9416 1
] | 1.406 | 0.0 | 0.3804 | 0.0 |
MP | K3UH6C5SNO13 | data_[K12U4H24C20S4N4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9195]
_cell_length_b [12.2661]
_cell_length_c [14.3274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3UH6C5SNO13]
_chemical_formula_sum '[K12 U4 H24 C20 S4 N4 O52]'
_cell_volume [1754.0054]
_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 0.1276 0.1084 0.1036 1
K K1 4 0.1356 0.0995 0.4173 1
K K2 4 0.4810 0.0770 0.3439 1
U U3 4 0.2294 0.6062 0.3137 1
H H4 4 0.1895 0.6362 0.0588 1
H H5 4 0.2289 0.6480 0.9663 1
H H6 4 0.3233 0.1605 0.9853 1
H H7 4 0.4203 0.1807 0.5521 1
H H8 4 0.4349 0.1468 0.0946 1
H H9 4 0.4408 0.6486 0.9401 1
C C10 4 0.1268 0.6755 0.6669 1
C C11 4 0.1438 0.1114 0.6704 1
C C12 4 0.2089 0.6264 0.7747 1
C C13 4 0.2104 0.1599 0.7808 1
C C14 4 0.4032 0.6317 0.5832 1
S S15 4 0.4654 0.6539 0.7043 1
N N16 4 0.3570 0.6158 0.4936 1
O O17 4 0.0701 0.6145 0.5927 1
O O18 4 0.0723 0.6101 0.3294 1
O O19 4 0.1161 0.1703 0.5941 1
O O20 4 0.1212 0.0075 0.6689 1
O O21 4 0.1241 0.7188 0.1658 1
O O22 4 0.2212 0.2397 0.2943 1
O O23 4 0.2274 0.5263 0.7861 1
O O24 4 0.2438 0.6027 0.0265 1
O O25 4 0.2475 0.0862 0.8519 1
O O26 4 0.2509 0.6985 0.8474 1
O O27 4 0.3537 0.1892 0.0555 1
O O28 4 0.3882 0.6059 0.2981 1
O O29 4 0.4682 0.1190 0.5369 1
] | 1.64 | 0.079 | 0.4123 | 0.0775 |
MP | H3CSNOF2 | data_[H24C8S8N8O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
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 [C2/c]
_cell_length_a [12.3203]
_cell_length_b [8.0034]
_cell_length_c [11.4066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H3CSNOF2]
_chemical_formula_sum '[H24 C8 S8 N8 O8 F16]'
_cell_volume [1118.4191]
_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
[
H H0 8 0.0769 0.4109 0.6636 1
H H1 8 0.1153 0.4376 0.0612 1
H H2 8 0.1536 0.4093 0.2160 1
C C3 8 0.1413 0.4983 0.6446 1
S S4 8 0.1599 0.0448 0.4120 1
N N5 8 0.2404 0.3992 0.6372 1
O O6 8 0.0693 0.1542 0.4163 1
F F7 8 0.1127 0.1285 0.8551 1
F F8 8 0.1852 0.0378 0.0406 1
] | 4.822 | 0.444 | 0.6641 | 0.2733 |
MP | LaSiP3 | data_[La8Si8P24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.9768]
_cell_length_b [25.5858]
_cell_length_c [5.7851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LaSiP3]
_chemical_formula_sum '[La8 Si8 P24]'
_cell_volume [884.6630]
_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
[
La La0 4 0.0184 0.9096 0.2488 1
La La1 4 0.0196 0.5988 0.7483 1
Si Si2 4 0.0651 0.2060 0.3298 1
Si Si3 4 0.1129 0.7087 0.3272 1
P P4 4 0.0137 0.6275 0.2464 1
P P5 4 0.0217 0.8758 0.7464 1
P P6 4 0.0273 0.2120 0.7185 1
P P7 4 0.0784 0.7163 0.7166 1
P P8 4 0.1809 0.4981 0.4513 1
P P9 4 0.1826 0.4984 0.0558 1
] | 0.519 | 0.0 | 0.2101 | 0.0 |
MP | Li4V2SiGeO10 | data_[Li8V4Si2Ge2O20]
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
Si 1.9000 1.1000 0.5400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccm]
_cell_length_a [4.5587]
_cell_length_b [9.2062]
_cell_length_c [9.2017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [49]
_chemical_formula_structural [Li4V2SiGeO10]
_chemical_formula_sum '[Li8 V4 Si2 Ge2 O20]'
_cell_volume [386.1790]
_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 0.2536 0.2500 1
Li Li1 2 0.0000 0.0000 0.0000 1
Li Li2 2 0.0000 0.5000 0.0000 1
V V3 4 0.4099 0.2543 0.5000 1
Si Si4 2 0.5000 0.5000 0.2500 1
Ge Ge5 2 0.5000 0.0000 0.2500 1
O O6 8 0.2647 0.1093 0.3568 1
O O7 8 0.2828 0.3995 0.3525 1
O O8 4 0.2219 0.2514 0.0000 1
] | 2.285 | 0.007 | 0.485 | 0.0115 |
MP | Re2Cl5O4 | data_[Re2Cl5O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9808]
_cell_length_b [6.6965]
_cell_length_c [9.2401]
_cell_angle_alpha [106.1246]
_cell_angle_beta [107.8521]
_cell_angle_gamma [93.2471]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Re2Cl5O4]
_chemical_formula_sum '[Re2 Cl5 O4]'
_cell_volume [334.3032]
_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
[
Re Re0 1 0.8683 0.4445 0.4304 1
Re Re1 1 0.9833 0.0033 1.0000 1
Cl Cl2 1 0.1057 0.3399 0.6230 1
Cl Cl3 1 0.1954 0.3294 0.0629 1
Cl Cl4 1 0.2343 0.9776 0.2348 1
Cl Cl5 1 0.6700 0.1198 0.8479 1
Cl Cl6 1 0.7062 0.7732 0.0210 1
O O7 1 0.0848 0.8510 0.8623 1
O O8 1 0.5971 0.4671 0.4572 1
O O9 1 0.8273 0.2639 0.2453 1
O O10 1 0.9905 0.6868 0.4362 1
] | 0.731 | 0.01 | 0.2612 | 0.0152 |
MP | Ce10Y22O53 | data_[Ce10Y22O53]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.3750]
_cell_length_b [9.3861]
_cell_length_c [15.2790]
_cell_angle_alpha [90.0600]
_cell_angle_beta [90.2585]
_cell_angle_gamma [109.5704]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ce10Y22O53]
_chemical_formula_sum '[Ce10 Y22 O53]'
_cell_volume [1266.7792]
_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
[
Ce Ce0 1 0.0167 0.5153 0.5116 1
Ce Ce1 1 0.0928 0.8650 0.8738 1
Ce Ce2 1 0.1408 0.8622 0.1136 1
Ce Ce3 1 0.2539 0.2534 0.0053 1
Ce Ce4 1 0.3826 0.6013 0.8685 1
Ce Ce5 1 0.5210 0.0167 0.0135 1
Ce Ce6 1 0.5867 0.3431 0.3724 1
Ce Ce7 1 0.6315 0.3594 0.6116 1
Ce Ce8 1 0.7634 0.7621 0.5125 1
Ce Ce9 1 0.8803 0.1427 0.8861 1
Y Y10 1 0.0240 0.5061 0.9994 1
Y Y11 1 0.0257 0.4984 0.7543 1
Y Y12 1 0.1001 0.8469 0.3723 1
Y Y13 1 0.1135 0.8704 0.6402 1
Y Y14 1 0.2311 0.2306 0.7572 1
Y Y15 1 0.2312 0.2612 0.4855 1
Y Y16 1 0.2369 0.2485 0.2511 1
Y Y17 1 0.3591 0.6437 0.3847 1
Y Y18 1 0.3787 0.6559 0.6269 1
Y Y19 1 0.3988 0.6371 0.1149 1
Y Y20 1 0.4880 0.0138 0.7336 1
Y Y21 1 0.5252 0.9967 0.4963 1
Y Y22 1 0.5276 0.9900 0.2561 1
Y Y23 1 0.6043 0.3448 0.8724 1
Y Y24 1 0.6060 0.3689 0.1404 1
Y Y25 1 0.7348 0.7610 0.9851 1
Y Y26 1 0.7381 0.7437 0.7505 1
Y Y27 1 0.7406 0.7414 0.2443 1
Y Y28 1 0.8792 0.1630 0.1312 1
Y Y29 1 0.8827 0.0947 0.3680 1
Y Y30 1 0.8989 0.1418 0.6123 1
Y Y31 1 0.9807 0.5143 0.2357 1
O O32 1 0.0038 0.7756 0.2332 1
O O33 1 0.0076 0.2873 0.2566 1
O O34 1 0.0134 0.2625 0.0065 1
O O35 1 0.0180 0.7720 0.5073 1
O O36 1 0.1052 0.6000 0.3692 1
O O37 1 0.1141 0.1171 0.8859 1
O O38 1 0.1234 0.0923 0.1336 1
O O39 1 0.1308 0.6342 0.6330 1
O O40 1 0.1319 0.0968 0.3725 1
O O41 1 0.1478 0.6208 0.1291 1
O O42 1 0.1532 0.1395 0.6134 1
O O43 1 0.1600 0.6488 0.8736 1
O O44 1 0.2458 0.9837 0.7647 1
O O45 1 0.2577 0.5024 0.5142 1
O O46 1 0.2656 0.9780 0.9891 1
O O47 1 0.2669 0.4850 0.7410 1
O O48 1 0.2678 0.4988 0.9948 1
O O49 1 0.3579 0.8924 0.3778 1
O O50 1 0.3614 0.3884 0.1390 1
O O51 1 0.3654 0.3539 0.8768 1
O O52 1 0.3658 0.8952 0.6090 1
O O53 1 0.3719 0.4044 0.3635 1
O O54 1 0.3821 0.8877 0.1362 1
O O55 1 0.4630 0.2097 0.2575 1
O O56 1 0.4692 0.2333 0.5012 1
O O57 1 0.4932 0.7694 0.9843 1
O O58 1 0.4946 0.7194 0.2610 1
O O59 1 0.5027 0.2713 0.7343 1
O O60 1 0.5066 0.7815 0.7564 1
O O61 1 0.5148 0.2662 0.0063 1
O O62 1 0.5203 0.7468 0.4946 1
O O63 1 0.6131 0.0992 0.8692 1
O O64 1 0.6189 0.5908 0.6352 1
O O65 1 0.6308 0.1354 0.1339 1
O O66 1 0.6362 0.5967 0.8724 1
O O67 1 0.6479 0.1227 0.6261 1
O O68 1 0.6521 0.6361 0.1103 1
O O69 1 0.6575 0.1428 0.3734 1
O O70 1 0.7338 0.4915 0.2700 1
O O71 1 0.7483 0.4894 0.4830 1
O O72 1 0.7654 0.0042 0.0150 1
O O73 1 0.7704 0.9973 0.4969 1
O O74 1 0.7714 0.9865 0.2380 1
O O75 1 0.8418 0.8266 0.3771 1
O O76 1 0.8516 0.8960 0.8620 1
O O77 1 0.8577 0.4048 0.1120 1
O O78 1 0.8638 0.8904 0.6405 1
O O79 1 0.8641 0.3932 0.8793 1
O O80 1 0.8741 0.3965 0.6328 1
O O81 1 0.9689 0.7195 0.7581 1
O O82 1 0.9745 0.7443 0.0023 1
O O83 1 0.9816 0.2292 0.7545 1
O O84 1 0.9899 0.2727 0.4838 1
] | 1.821 | 0.025 | 0.4346 | 0.0315 |
MP | NbNO | data_[Nb8N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2/m]
_cell_length_a [12.7741]
_cell_length_b [4.0087]
_cell_length_c [6.8371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3562]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbNO]
_chemical_formula_sum '[Nb8 N8 O8]'
_cell_volume [335.9484]
_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
[
Nb Nb0 4 0.1042 0.0000 0.7130 1
Nb Nb1 4 0.2085 0.0000 0.2935 1
N N2 4 0.1390 0.5000 0.7302 1
N N3 4 0.2407 0.5000 0.3576 1
O O4 4 0.0569 0.0000 0.3761 1
O O5 4 0.1283 0.0000 0.0090 1
] | 1.645 | 0.057 | 0.4129 | 0.0602 |
MP | Y3TaO7 | data_[Y6Ta2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5577]
_cell_length_b [7.5906]
_cell_length_c [8.1706]
_cell_angle_alpha [63.9810]
_cell_angle_beta [89.5847]
_cell_angle_gamma [89.5562]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y3TaO7]
_chemical_formula_sum '[Y6 Ta2 O14]'
_cell_volume [309.7378]
_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 1 0.0130 0.2052 0.4590 1
Y Y1 1 0.0357 0.5470 0.0001 1
Y Y2 1 0.4923 0.1237 0.2414 1
Y Y3 1 0.5070 0.6222 0.2431 1
Y Y4 1 0.9699 0.0476 0.0025 1
Y Y5 1 0.9779 0.7054 0.4650 1
Ta Ta6 1 0.4932 0.9045 0.7526 1
Ta Ta7 1 0.5079 0.4047 0.7462 1
O O8 1 0.1652 0.7740 0.1212 1
O O9 1 0.1816 0.9685 0.4013 1
O O10 1 0.2033 0.0500 0.7371 1
O O11 1 0.2862 0.3785 0.2441 1
O O12 1 0.3001 0.2705 0.9537 1
O O13 1 0.3182 0.5014 0.5351 1
O O14 1 0.3351 0.6665 0.7784 1
O O15 1 0.6629 0.1584 0.7859 1
O O16 1 0.6759 0.9942 0.5374 1
O O17 1 0.7004 0.7624 0.9574 1
O O18 1 0.7129 0.8785 0.2406 1
O O19 1 0.7951 0.5427 0.7441 1
O O20 1 0.8041 0.4636 0.4222 1
O O21 1 0.8374 0.2759 0.1347 1
] | 3.649 | 0.12 | 0.5953 | 0.1067 |
MP | Ga2WO6 | data_[Ga8W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.5693]
_cell_length_b [16.8822]
_cell_length_c [5.0000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Ga2WO6]
_chemical_formula_sum '[Ga8 W4 O24]'
_cell_volume [385.7024]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0000 0.0536 0.7500 1
Ga Ga1 4 0.0000 0.2754 0.2500 1
W W2 4 0.0000 0.3851 0.7500 1
O O3 8 0.2265 0.2970 0.5777 1
O O4 8 0.2300 0.3737 0.0721 1
O O5 8 0.2343 0.0398 0.0922 1
] | 2.821 | 0.045 | 0.5337 | 0.0501 |
MP | Rb2PrAuCl6 | data_[Rb8Pr4Au4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pr 1.1300 1.8500 1.0600
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0007]
_cell_length_b [11.0007]
_cell_length_c [11.0007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2PrAuCl6]
_chemical_formula_sum '[Rb8 Pr4 Au4 Cl24]'
_cell_volume [1331.2541]
_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 8 0.2500 0.2500 0.2500 1
Pr Pr1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2497 1
] | 2.221 | 0.145 | 0.4786 | 0.123 |
MP | K2AlInBr6 | data_[K8Al4In4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.2652]
_cell_length_b [11.2652]
_cell_length_c [11.2652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2AlInBr6]
_chemical_formula_sum '[K8 Al4 In4 Br24]'
_cell_volume [1429.6064]
_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 0.2500 0.2500 0.2500 1
Al Al1 4 0.0000 0.0000 0.0000 1
In In2 4 0.0000 0.0000 0.5000 1
Br Br3 24 0.0000 0.0000 0.2249 1
] | 1.729 | 0.103 | 0.4235 | 0.095 |
MP | ReS2 | data_[Re4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4191]
_cell_length_b [6.5231]
_cell_length_c [7.0447]
_cell_angle_alpha [91.7795]
_cell_angle_beta [103.9742]
_cell_angle_gamma [118.8366]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ReS2]
_chemical_formula_sum '[Re4 S8]'
_cell_volume [246.9456]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 2 0.0582 0.3105 0.4919 1
Re Re1 2 0.4875 0.2856 0.4979 1
S S2 2 0.2199 0.1078 0.7010 1
S S3 2 0.2520 0.8675 0.3241 1
S S4 2 0.2592 0.3869 0.2401 1
S S5 2 0.2687 0.6522 0.7332 1
] | 1.32 | 0.0 | 0.3677 | 0.0 |
MP | Pb4IF7 | data_[Pb16I4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.1663]
_cell_length_b [25.4317]
_cell_length_c [6.0789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Pb4IF7]
_chemical_formula_sum '[Pb16 I4 F28]'
_cell_volume [953.2834]
_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
[
Pb Pb0 4 0.0000 0.0589 0.2500 1
Pb Pb1 4 0.0000 0.1747 0.7500 1
Pb Pb2 4 0.0000 0.3474 0.7500 1
Pb Pb3 4 0.0000 0.4530 0.2500 1
I I4 4 0.0000 0.2502 0.2500 1
F F5 16 0.2314 0.1215 0.5186 1
F F6 8 0.2273 0.0000 0.0000 1
F F7 4 0.0000 0.4373 0.7500 1
] | 2.91 | 0.03 | 0.541 | 0.0364 |
MP | SbPbBrO2 | data_[Sb4Pb4Br4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.7572]
_cell_length_b [12.9228]
_cell_length_c [5.5699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SbPbBrO2]
_chemical_formula_sum '[Sb4 Pb4 Br4 O8]'
_cell_volume [414.3969]
_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
[
Sb Sb0 4 0.0000 0.0754 0.7500 1
Pb Pb1 4 0.0000 0.3877 0.7500 1
Br Br2 4 0.0000 0.2551 0.2500 1
O O3 8 0.2250 0.0000 0.0000 1
] | 1.865 | 0.0 | 0.4398 | 0.0 |
MP | LiVP3HO10 | data_[Li2V2P6H2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5210]
_cell_length_b [7.5360]
_cell_length_c [8.2443]
_cell_angle_alpha [73.3490]
_cell_angle_beta [70.6172]
_cell_angle_gamma [83.3447]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiVP3HO10]
_chemical_formula_sum '[Li2 V2 P6 H2 O20]'
_cell_volume [366.0612]
_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 0.2884 0.6857 0.5956 1
V V1 2 0.1893 0.6384 0.0201 1
P P2 2 0.1372 0.0339 0.1339 1
P P3 2 0.3133 0.2457 0.3062 1
P P4 2 0.3784 0.3118 0.8355 1
H H5 2 0.3153 0.2208 0.5760 1
O O6 2 0.0618 0.8390 0.8420 1
O O7 2 0.1054 0.8305 0.1709 1
O O8 2 0.1660 0.4028 0.2442 1
O O9 2 0.1674 0.4382 0.8780 1
O O10 2 0.2377 0.1664 0.5135 1
O O11 2 0.2713 0.0609 0.2566 1
O O12 2 0.2977 0.1000 0.9341 1
O O13 2 0.4437 0.7201 0.7547 1
O O14 2 0.4709 0.3199 0.6395 1
O O15 2 0.4737 0.6526 0.0703 1
] | 2.765 | 0.089 | 0.529 | 0.0849 |
MP | Tl6TeO6 | data_[Tl18Te3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.7472]
_cell_length_b [9.7472]
_cell_length_c [11.0757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tl6TeO6]
_chemical_formula_sum '[Tl18 Te3 O18]'
_cell_volume [911.3033]
_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
[
Tl Tl0 18 0.0531 0.2399 0.6837 1
Te Te1 3 0.0000 0.0000 0.0000 1
O O2 18 0.0570 0.1903 0.9017 1
] | 1.563 | 0.0 | 0.4022 | 0.0 |
MP | Ca4Zn3Fe(SiO3)8 | data_[Ca4Zn3Fe1Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
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 [P1]
_cell_length_a [5.3187]
_cell_length_b [6.7554]
_cell_length_c [13.4739]
_cell_angle_alpha [90.5577]
_cell_angle_beta [101.1470]
_cell_angle_gamma [101.6197]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca4Zn3Fe(SiO3)8]
_chemical_formula_sum '[Ca4 Zn3 Fe1 Si8 O24]'
_cell_volume [464.6510]
_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 0.1007 0.7015 0.8507 1
Ca Ca1 1 0.3998 0.2985 0.6490 1
Ca Ca2 1 0.6007 0.7011 0.3507 1
Ca Ca3 1 0.8993 0.2985 0.1493 1
Zn Zn4 1 0.2026 0.9054 0.4529 1
Zn Zn5 1 0.2974 0.0947 0.0474 1
Zn Zn6 1 0.7026 0.9053 0.9526 1
Fe Fe7 1 0.7971 0.0937 0.5471 1
Si Si8 1 0.0405 0.1942 0.8109 1
Si Si9 1 0.1333 0.3794 0.4029 1
Si Si10 1 0.3673 0.6212 0.0970 1
Si Si11 1 0.4591 0.8055 0.6895 1
Si Si12 1 0.5401 0.1941 0.3104 1
Si Si13 1 0.6327 0.3789 0.9031 1
Si Si14 1 0.8674 0.6215 0.5970 1
Si Si15 1 0.9598 0.8061 0.1894 1
O O16 1 0.0179 0.1151 0.6961 1
O O17 1 0.0419 0.0275 0.8970 1
O O18 1 0.1334 0.2070 0.4857 1
O O19 1 0.1714 0.6317 0.6657 1
O O20 1 0.1901 0.6689 0.1840 1
O O21 1 0.2344 0.3918 0.0572 1
O O22 1 0.2658 0.6086 0.4427 1
O O23 1 0.3100 0.3312 0.3158 1
O O24 1 0.3284 0.3680 0.8345 1
O O25 1 0.3688 0.7938 0.0138 1
O O26 1 0.4556 0.9717 0.6038 1
O O27 1 0.4813 0.8856 0.8043 1
O O28 1 0.5186 0.1144 0.1958 1
O O29 1 0.5425 0.0275 0.3966 1
O O30 1 0.6312 0.2062 0.9862 1
O O31 1 0.6717 0.6320 0.1656 1
O O32 1 0.6902 0.6692 0.6841 1
O O33 1 0.7347 0.3928 0.5576 1
O O34 1 0.7656 0.6082 0.9428 1
O O35 1 0.8099 0.3311 0.8160 1
O O36 1 0.8283 0.3679 0.3345 1
O O37 1 0.8685 0.7926 0.5134 1
O O38 1 0.9581 0.9724 0.1031 1
O O39 1 0.9814 0.8856 0.3041 1
] | 3.062 | 0.032 | 0.5531 | 0.0383 |
MP | Ba6La2Co4O15 | data_[Ba24La8Co16O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.0295]
_cell_length_b [20.6218]
_cell_length_c [7.1348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2496]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ba6La2Co4O15]
_chemical_formula_sum '[Ba24 La8 Co16 O60]'
_cell_volume [1769.4957]
_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 0.0008 0.0005 0.9967 1
Ba Ba1 4 0.2331 0.4134 0.6625 1
Ba Ba2 4 0.2651 0.0885 0.1606 1
Ba Ba3 4 0.2843 0.2374 0.8269 1
Ba Ba4 4 0.4979 0.3214 0.1641 1
Ba Ba5 4 0.4998 0.1656 0.4743 1
La La6 4 0.0008 0.4773 0.3305 1
La La7 4 0.2136 0.2619 0.3209 1
Co Co8 4 0.2361 0.4131 0.1624 1
Co Co9 4 0.2646 0.0895 0.6553 1
Co Co10 4 0.4927 0.3235 0.6619 1
Co Co11 4 0.4964 0.1663 0.0120 1
O O12 4 0.0010 0.0969 0.2643 1
O O13 4 0.0010 0.4146 0.6615 1
O O14 4 0.0087 0.2504 0.3390 1
O O15 4 0.1140 0.2962 0.6521 1
O O16 4 0.1268 0.1985 0.0425 1
O O17 4 0.1300 0.3788 0.3335 1
O O18 4 0.1344 0.4695 0.0299 1
O O19 4 0.1506 0.0475 0.7613 1
O O20 4 0.2318 0.1603 0.5128 1
O O21 4 0.2669 0.3386 0.0385 1
O O22 4 0.3553 0.4570 0.2570 1
O O23 4 0.3672 0.0335 0.5280 1
O O24 4 0.3716 0.3045 0.5137 1
O O25 4 0.3733 0.2086 0.1785 1
O O26 4 0.3821 0.1199 0.8397 1
] | 1.478 | 0.003 | 0.3906 | 0.0058 |
MP | BaLaMgTaO6 | data_[Ba4La4Mg4Ta4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.1254]
_cell_length_b [8.1254]
_cell_length_c [8.1254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaLaMgTaO6]
_chemical_formula_sum '[Ba4 La4 Mg4 Ta4 O24]'
_cell_volume [536.4574]
_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 0.2500 0.2500 0.2500 1
La La1 4 0.2500 0.2500 0.7500 1
Mg Mg2 4 0.0000 0.0000 0.0000 1
Ta Ta3 4 0.0000 0.0000 0.5000 1
O O4 24 0.0000 0.0000 0.2545 1
] | 2.971 | 0.08 | 0.5459 | 0.0783 |
MP | KFe(SeO3)2 | data_[K4Fe4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.1826]
_cell_length_b [5.5344]
_cell_length_c [8.2691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KFe(SeO3)2]
_chemical_formula_sum '[K4 Fe4 Se8 O24]'
_cell_volume [603.2960]
_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 0.1263 0.7500 0.0065 1
Fe Fe1 4 0.1023 0.2500 0.6975 1
Se Se2 4 0.0615 0.2500 0.2935 1
Se Se3 4 0.2030 0.7500 0.4890 1
O O4 8 0.0042 0.5070 0.7877 1
O O5 8 0.2060 0.5067 0.6206 1
O O6 4 0.0227 0.2500 0.4927 1
O O7 4 0.1707 0.2500 0.9267 1
] | 2.292 | 0.0 | 0.4857 | 0.0 |
MP | Fe3(OF2)2 | data_[Fe6O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.7447]
_cell_length_b [4.7447]
_cell_length_c [9.4187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Fe3(OF2)2]
_chemical_formula_sum '[Fe6 O4 F8]'
_cell_volume [212.0376]
_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
[
Fe Fe0 4 0.0000 0.0000 0.1432 1
Fe Fe1 2 0.0000 0.0000 0.5000 1
O O2 4 0.2137 0.7863 0.0000 1
F F3 8 0.1936 0.8064 0.3276 1
] | 0.94 | 0.105 | 0.3038 | 0.0964 |
MP | NaCePCO7 | data_[Na2Ce2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ce 1.1200 1.8500 1.0800
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4613]
_cell_length_b [7.0438]
_cell_length_c [9.6292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaCePCO7]
_chemical_formula_sum '[Na2 Ce2 P2 C2 O14]'
_cell_volume [370.2025]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2400 0.5206 0.7913 1
Ce Ce1 2 0.2182 0.7312 0.3462 1
P P2 2 0.2798 0.2369 0.4253 1
C C3 2 0.2768 0.7673 0.0670 1
O O4 2 0.0586 0.7682 0.1253 1
O O5 2 0.1680 0.2568 0.5720 1
O O6 2 0.1759 0.0587 0.3507 1
O O7 2 0.2183 0.4148 0.3371 1
O O8 2 0.3089 0.7451 0.9421 1
O O9 2 0.4369 0.7169 0.5515 1
O O10 2 0.4595 0.7857 0.1628 1
] | 1.195 | 0.029 | 0.3483 | 0.0354 |
MP | Rb3B12H12I | data_[Rb9B36H36I3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.4734]
_cell_length_b [10.4734]
_cell_length_c [11.8169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Rb3B12H12I]
_chemical_formula_sum '[Rb9 B36 H36 I3]'
_cell_volume [1122.5639]
_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
[
Rb Rb0 9 0.0000 0.5000 0.0000 1
B B1 18 0.0566 0.1133 0.8860 1
B B2 18 0.0917 0.1834 0.0269 1
H H3 18 0.0193 0.5096 0.7134 1
H H4 18 0.0970 0.1941 0.8053 1
I I5 3 0.0000 0.0000 0.5000 1
] | 4.617 | 0.083 | 0.6532 | 0.0805 |
MP | YBi(OF)2 | data_[Y1Bi1O2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.9285]
_cell_length_b [3.9285]
_cell_length_c [5.6148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [YBi(OF)2]
_chemical_formula_sum '[Y1 Bi1 O2 F2]'
_cell_volume [86.6529]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0000 0.0000 0.0000 1
Bi Bi1 1 0.5000 0.5000 0.5000 1
O O2 2 0.0000 0.5000 0.7456 1
F F3 2 0.0000 0.5000 0.2196 1
] | 2.179 | 0.083 | 0.4743 | 0.0805 |
MP | Li4Mn3Ni3(WO8)2 | data_[Li8Mn6Ni6W4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4034]
_cell_length_b [5.8792]
_cell_length_c [9.7520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3165]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Mn3Ni3(WO8)2]
_chemical_formula_sum '[Li8 Mn6 Ni6 W4 O32]'
_cell_volume [596.3120]
_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 0.0023 0.0000 0.9860 1
Li Li1 2 0.1604 0.5000 0.4133 1
Li Li2 2 0.3403 0.0000 0.9049 1
Li Li3 2 0.4930 0.5000 0.4918 1
Mn Mn4 4 0.4127 0.2478 0.2155 1
Mn Mn5 2 0.3275 0.5000 0.7152 1
Ni Ni6 4 0.0825 0.2540 0.7123 1
Ni Ni7 2 0.1710 0.0000 0.2133 1
W W8 2 0.1664 0.5000 0.9820 1
W W9 2 0.3168 0.0000 0.4893 1
O O10 4 0.1009 0.2536 0.0808 1
O O11 4 0.2536 0.2238 0.3574 1
O O12 4 0.2538 0.2866 0.8435 1
O O13 4 0.4045 0.2472 0.5919 1
O O14 2 0.0244 0.5000 0.8546 1
O O15 2 0.1662 0.0000 0.5896 1
O O16 2 0.1711 0.5000 0.6130 1
O O17 2 0.3382 0.5000 0.0921 1
O O18 2 0.3406 0.0000 0.1117 1
O O19 2 0.4752 0.0000 0.3453 1
O O20 2 0.4926 0.5000 0.8008 1
O O21 2 0.4982 0.5000 0.3027 1
] | 0.531 | 0.029 | 0.2133 | 0.0354 |
MP | Cu3As4H18C8I3(NO2)2 | data_[Cu12As16H72C32I12N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
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 [12.5822]
_cell_length_b [18.8163]
_cell_length_c [11.2575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1121]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu3As4H18C8I3(NO2)2]
_chemical_formula_sum '[Cu12 As16 H72 C32 I12 N8 O16]'
_cell_volume [2573.0537]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 8 0.1985 0.3449 0.2457 1
Cu Cu1 4 0.0000 0.1262 0.7500 1
As As2 8 0.0706 0.1892 0.9378 1
As As3 8 0.1733 0.3443 0.0295 1
H H4 8 0.0056 0.1263 0.4039 1
H H5 8 0.0482 0.4507 0.9660 1
H H6 8 0.0548 0.2108 0.1542 1
H H7 8 0.0789 0.2077 0.4532 1
H H8 8 0.0938 0.4169 0.8378 1
H H9 8 0.1137 0.3830 0.6168 1
H H10 8 0.1849 0.4696 0.9539 1
H H11 8 0.1999 0.3836 0.5134 1
H H12 8 0.2458 0.0890 0.3294 1
C C13 8 0.0024 0.1827 0.0751 1
C C14 8 0.1184 0.4302 0.9358 1
C C15 8 0.1979 0.3738 0.6093 1
C C16 8 0.2291 0.3015 0.6436 1
I I17 8 0.1570 0.0508 0.6971 1
I I18 4 0.0000 0.3947 0.2500 1
N N19 8 0.2448 0.2568 0.3281 1
O O20 8 0.0791 0.2853 0.9213 1
O O21 8 0.2070 0.1670 0.0341 1
] | 2.786 | 0.175 | 0.5308 | 0.1414 |
MP | Mg3ZnO4 | data_[Mg9Zn3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0256]
_cell_length_b [3.0256]
_cell_length_c [29.5685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg3ZnO4]
_chemical_formula_sum '[Mg9 Zn3 O12]'
_cell_volume [234.4125]
_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
[
Mg Mg0 6 0.0000 0.0000 0.2498 1
Mg Mg1 3 -0.0000 -0.0000 0.5000 1
Zn Zn2 3 0.0000 0.0000 0.0000 1
O O3 6 0.0000 0.0000 0.1251 1
O O4 6 0.0000 0.0000 0.3765 1
] | 3.158 | 0.036 | 0.5605 | 0.042 |
MP | Zr(ClO4)4 | data_[Zr4Cl16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.6817]
_cell_length_b [8.2893]
_cell_length_c [13.9053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Zr(ClO4)4]
_chemical_formula_sum '[Zr4 Cl16 O64]'
_cell_volume [1484.6454]
_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
[
Zr Zr0 4 0.0583 0.4751 0.6730 1
Cl Cl1 4 0.1195 0.2308 0.8338 1
Cl Cl2 4 0.2292 0.3000 0.2433 1
Cl Cl3 4 0.3828 0.1889 0.5814 1
Cl Cl4 4 0.4989 0.2600 0.0112 1
O O5 4 0.0291 0.3513 0.8056 1
O O6 4 0.0368 0.0808 0.5363 1
O O7 4 0.0830 0.0694 0.8183 1
O O8 4 0.0888 0.3611 0.5410 1
O O9 4 0.1389 0.3351 0.2833 1
O O10 4 0.1672 0.2782 0.7523 1
O O11 4 0.1900 0.2635 0.9332 1
O O12 4 0.2030 0.4231 0.1565 1
O O13 4 0.2210 0.1408 0.2040 1
O O14 4 0.2918 0.1223 0.5091 1
O O15 4 0.3255 0.3380 0.3191 1
O O16 4 0.3764 0.3557 0.6005 1
O O17 4 0.4142 0.9073 0.1816 1
O O18 4 0.4349 0.2361 0.9084 1
O O19 4 0.4431 0.2044 0.0848 1
O O20 4 0.4776 0.1528 0.5495 1
] | 4.458 | 0.0 | 0.6445 | 0.0 |
MP | BaSiO3 | data_[Ba4Si4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.6380]
_cell_length_b [5.6917]
_cell_length_c [12.7079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaSiO3]
_chemical_formula_sum '[Ba4 Si4 O12]'
_cell_volume [335.4648]
_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 0.2294 0.6844 0.1421 1
Si Si1 4 0.1811 0.3035 0.9270 1
O O2 4 0.1708 0.7768 0.5426 1
O O3 4 0.2402 0.5802 0.9064 1
O O4 4 0.2495 0.1216 0.8325 1
] | 4.534 | 0.022 | 0.6487 | 0.0285 |
MP | NaAl(PS3)2 | data_[Na8Al8P16S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [8.2649]
_cell_length_b [11.1824]
_cell_length_c [20.9743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [NaAl(PS3)2]
_chemical_formula_sum '[Na8 Al8 P16 S48]'
_cell_volume [1938.4916]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.0000 0.4069 1
Al Al1 8 0.0000 0.0000 0.0725 1
P P2 16 0.1100 0.0596 0.2327 1
S S3 16 0.0054 0.2194 0.0591 1
S S4 16 0.0313 0.2619 0.3982 1
S S5 16 0.0336 0.2316 0.2413 1
] | 2.654 | 0.0 | 0.5194 | 0.0 |
MP | Al(HO)3 | data_[Al4H12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.0467]
_cell_length_b [9.0317]
_cell_length_c [4.7854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5852]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Al(HO)3]
_chemical_formula_sum '[Al4 H12 O12]'
_cell_volume [218.1072]
_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 0.0141 0.3358 0.9968 1
H H1 4 0.0958 0.1145 0.2850 1
H H2 4 0.3007 0.2931 0.5897 1
H H3 2 0.0864 0.5000 0.4114 1
H H4 2 0.1943 0.0000 0.7422 1
O O5 4 0.2064 0.8033 0.2271 1
O O6 4 0.3292 0.6846 0.7883 1
O O7 2 0.1460 0.5000 0.2166 1
O O8 2 0.3856 0.0000 0.7768 1
] | 4.697 | 0.041 | 0.6575 | 0.0465 |
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