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 | HgINO3 | data_[Hg4I4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
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 [Pnma]
_cell_length_a [7.6266]
_cell_length_b [5.4852]
_cell_length_c [12.9468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HgINO3]
_chemical_formula_sum '[Hg4 I4 N4 O12]'
_cell_volume [541.6044]
_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
[
Hg Hg0 4 0.0778 0.7500 0.2136 1
I I1 4 0.1131 0.2500 0.6066 1
N N2 4 0.0625 0.7500 0.8567 1
O O3 8 0.1275 0.5490 0.8868 1
O O4 4 0.0689 0.2500 0.2043 1
] | 1.966 | 0.0 | 0.4514 | 0.0 |
MP | K2P3 | data_[K32P48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.4005]
_cell_length_b [14.9471]
_cell_length_c [18.9315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [K2P3]
_chemical_formula_sum '[K32 P48]'
_cell_volume [2377.0894]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 16 0.0000 0.0000 0.1254 1
K K1 16 0.0000 0.0000 0.3633 1
P P2 32 0.0257 0.1774 0.7522 1
P P3 16 0.0000 0.1447 0.5000 1
] | 1.033 | 0.0 | 0.3208 | 0.0 |
MP | KMnVO4 | data_[K16Mn16V16O64]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.2914]
_cell_length_b [5.7204]
_cell_length_c [24.5098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KMnVO4]
_chemical_formula_sum '[K16 Mn16 V16 O64]'
_cell_volume [1660.1767]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0496 0.7273 0.3150 1
K K1 4 0.1286 0.2158 0.4356 1
K K2 4 0.3185 0.2300 0.1952 1
K K3 4 0.3716 0.7136 0.3128 1
Mn Mn4 4 0.1222 0.7356 0.1816 1
Mn Mn5 4 0.1747 0.7422 0.5607 1
Mn Mn6 4 0.3821 0.2423 0.5584 1
Mn Mn7 4 0.4232 0.2228 0.4228 1
V V8 4 0.0758 0.2270 0.0701 1
V V9 4 0.1769 0.2269 0.2911 1
V V10 4 0.3286 0.7297 0.4640 1
V V11 4 0.4187 0.7451 0.1526 1
O O12 4 0.0351 0.7497 0.4901 1
O O13 4 0.0513 0.2216 0.3116 1
O O14 4 0.0546 0.0016 0.1139 1
O O15 4 0.0928 0.0058 0.6073 1
O O16 4 0.1770 0.0303 0.7475 1
O O17 4 0.1815 0.5202 0.7500 1
O O18 4 0.2037 0.1505 0.0539 1
O O19 4 0.2188 0.7473 0.9062 1
O O20 4 0.2741 0.7162 0.6484 1
O O21 4 0.2939 0.2343 0.3497 1
O O22 4 0.2953 0.6131 0.0199 1
O O23 4 0.3588 0.0755 0.9784 1
O O24 4 0.4395 0.0457 0.6355 1
O O25 4 0.4456 0.6279 0.9490 1
O O26 4 0.4615 0.5633 0.6041 1
O O27 4 0.4929 0.6844 0.7190 1
] | 2.579 | 0.017 | 0.5128 | 0.0232 |
MP | CsReF8 | data_[Cs2Re2F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [8.0105]
_cell_length_b [8.0105]
_cell_length_c [5.3195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [CsReF8]
_chemical_formula_sum '[Cs2 Re2 F16]'
_cell_volume [341.3407]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.0000 0.5000 1
Re Re1 2 0.0000 0.5000 0.1075 1
F F2 8 0.0000 0.2970 0.9142 1
F F3 8 0.1431 0.3569 0.3073 1
] | 1.718 | 0.0 | 0.4221 | 0.0 |
MP | CdGeN2 | data_[Cd4Ge4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.6864]
_cell_length_b [6.9543]
_cell_length_c [5.4923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CdGeN2]
_chemical_formula_sum '[Cd4 Ge4 N8]'
_cell_volume [217.1908]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0803 0.6239 0.9976 1
Ge Ge1 4 0.0661 0.1254 0.0002 1
N N2 4 0.0479 0.0929 0.3403 1
N N3 4 0.1146 0.6572 0.4119 1
] | 0.959 | 0.0 | 0.3073 | 0.0 |
MP | Si11(H3C)21 | data_[Si44H252C84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9240]
_cell_length_b [25.7688]
_cell_length_c [19.7914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6077]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Si11(H3C)21]
_chemical_formula_sum '[Si44 H252 C84]'
_cell_volume [4525.2541]
_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
[
Si Si0 4 0.0101 0.5570 0.7534 1
Si Si1 4 0.0189 0.0135 0.4470 1
Si Si2 4 0.0492 0.2086 0.8212 1
Si Si3 4 0.0978 0.5551 0.8894 1
Si Si4 4 0.1033 0.0185 0.2173 1
Si Si5 4 0.1073 0.6329 0.7176 1
Si Si6 4 0.2594 0.0623 0.8107 1
Si Si7 4 0.2917 0.1965 0.9254 1
Si Si8 4 0.2983 0.2158 0.0449 1
Si Si9 4 0.3601 0.1080 0.9276 1
Si Si10 4 0.4721 0.2483 0.4125 1
H H11 4 0.0113 0.2023 0.3592 1
H H12 4 0.0273 0.1979 0.0133 1
H H13 4 0.0433 0.7407 0.8106 1
H H14 4 0.0548 0.6023 0.5860 1
H H15 4 0.0726 0.1261 0.6043 1
H H16 4 0.0745 0.5087 0.5887 1
H H17 4 0.0822 0.0841 0.3069 1
H H18 4 0.0824 0.5848 0.2816 1
H H19 4 0.0827 0.5290 0.4197 1
H H20 4 0.0830 0.7475 0.1089 1
H H21 4 0.0869 0.1136 0.2268 1
H H22 4 0.0924 0.0595 0.1028 1
H H23 4 0.0936 0.6518 0.8953 1
H H24 4 0.1021 0.6235 0.9790 1
H H25 4 0.1273 0.2277 0.2499 1
H H26 4 0.1315 0.2081 0.7169 1
H H27 4 0.1410 0.0981 0.5017 1
H H28 4 0.1415 0.1432 0.0583 1
H H29 4 0.1445 0.1989 0.1121 1
H H30 4 0.1445 0.5634 0.1693 1
H H31 4 0.1635 0.7290 0.2059 1
H H32 4 0.1743 0.0711 0.9697 1
H H33 4 0.1808 0.1957 0.5163 1
H H34 4 0.1834 0.5801 0.0927 1
H H35 4 0.1913 0.6525 0.6191 1
H H36 4 0.2037 0.0754 0.4358 1
H H37 4 0.2431 0.5881 0.6530 1
H H38 4 0.2552 0.7291 0.0148 1
H H39 4 0.2575 0.5217 0.1437 1
H H40 4 0.2804 0.0487 0.5281 1
H H41 4 0.2869 0.6670 0.8478 1
H H42 4 0.2908 0.2057 0.6149 1
H H43 4 0.2931 0.1323 0.7298 1
H H44 4 0.2943 0.7094 0.4870 1
H H45 4 0.2976 0.1725 0.3528 1
H H46 4 0.3021 0.0690 0.6955 1
H H47 4 0.3111 0.5288 0.2836 1
H H48 4 0.3248 0.5256 0.3763 1
H H49 4 0.3302 0.0291 0.9922 1
H H50 4 0.3392 0.7326 0.9525 1
H H51 4 0.3471 0.6844 0.7785 1
H H52 4 0.3484 0.5530 0.0022 1
H H53 4 0.3503 0.0849 0.0486 1
H H54 4 0.3566 0.0510 0.2411 1
H H55 4 0.3598 0.5165 0.9290 1
H H56 4 0.3627 0.5856 0.9266 1
H H57 4 0.3637 0.0249 0.3257 1
H H58 4 0.3639 0.5173 0.7547 1
H H59 4 0.3744 0.6213 0.5588 1
H H60 4 0.3748 0.6202 0.8145 1
H H61 4 0.3767 0.6179 0.4696 1
H H62 4 0.3808 0.1904 0.5576 1
H H63 4 0.3931 0.5603 0.5221 1
H H64 4 0.4022 0.2398 0.7749 1
H H65 4 0.4052 0.7428 0.1717 1
H H66 4 0.4139 0.1610 0.4504 1
H H67 4 0.4201 0.7094 0.3762 1
H H68 4 0.4580 0.0938 0.7766 1
H H69 4 0.4639 0.6922 0.6699 1
H H70 4 0.4726 0.5010 0.3580 1
H H71 4 0.4814 0.2025 0.1792 1
H H72 4 0.4900 0.1556 0.3848 1
H H73 4 0.4917 0.1495 0.1244 1
C C74 4 0.0399 0.0244 0.1122 1
C C75 4 0.0408 0.0809 0.2455 1
C C76 4 0.0491 0.6203 0.9170 1
C C77 4 0.0572 0.7379 0.1560 1
C C78 4 0.0694 0.2346 0.7363 1
C C79 4 0.1375 0.1858 0.0577 1
C C80 4 0.1524 0.6170 0.6360 1
C C81 4 0.1593 0.5476 0.1216 1
C C82 4 0.1764 0.0634 0.4815 1
C C83 4 0.2870 0.2121 0.5591 1
C C84 4 0.2963 0.6533 0.7975 1
C C85 4 0.2968 0.0699 0.9905 1
C C86 4 0.3126 0.5518 0.9409 1
C C87 4 0.3169 0.0189 0.2644 1
C C88 4 0.3343 0.0925 0.7468 1
C C89 4 0.3367 0.7492 0.5021 1
C C90 4 0.3496 0.5048 0.3348 1
C C91 4 0.4115 0.1779 0.3989 1
C C92 4 0.4258 0.6015 0.5270 1
C C93 4 0.4803 0.1919 0.1251 1
C C94 4 0.4965 0.7331 0.6717 1
] | 3.401 | 0.052 | 0.5783 | 0.056 |
MP | LiCoSiO4 | data_[Li12Co12Si12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_422]
_cell_length_a [10.6756]
_cell_length_b [10.6756]
_cell_length_c [12.0087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [181]
_chemical_formula_structural [LiCoSiO4]
_chemical_formula_sum '[Li12 Co12 Si12 O48]'
_cell_volume [1185.2429]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.5000 0.0089 1
Li Li1 3 0.0000 0.0000 0.1667 1
Li Li2 3 0.0000 0.5000 0.3333 1
Co Co3 6 0.0000 0.2526 0.8333 1
Co Co4 6 0.2503 0.7497 0.1667 1
Si Si5 6 0.0000 0.2457 0.3333 1
Si Si6 6 0.2480 0.4960 0.0000 1
O O7 12 0.0792 0.1919 0.2437 1
O O8 12 0.0951 0.4008 0.9321 1
O O9 12 0.1055 0.4002 0.3977 1
O O10 12 0.1972 0.5868 0.0802 1
] | 1.23 | 0.273 | 0.3538 | 0.1953 |
MP | GdAsO4 | data_[Gd2As2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [5.5866]
_cell_length_b [5.5866]
_cell_length_c [4.7655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [GdAsO4]
_chemical_formula_sum '[Gd2 As2 O8]'
_cell_volume [148.7323]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.0000 0.0000 0.5000 1
As As1 2 0.0000 0.5000 0.0000 1
O O2 8 0.1684 0.3316 0.7629 1
] | 2.752 | 0.059 | 0.5279 | 0.0618 |
MP | Ba2RuN2 | data_[Ba4Ru2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ru 2.2000 1.3000 0.6610
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.1996]
_cell_length_b [4.1996]
_cell_length_c [13.2171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba2RuN2]
_chemical_formula_sum '[Ba4 Ru2 N4]'
_cell_volume [233.1090]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.1390 1
Ru Ru1 2 0.0000 0.0000 0.5000 1
N N2 4 0.0000 0.0000 0.3620 1
] | 0.0 | 0.062 | 0.0 | 0.0643 |
MP | ThTi2O6 | data_[Th2Ti4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9637]
_cell_length_b [3.8468]
_cell_length_c [7.0941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3029]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ThTi2O6]
_chemical_formula_sum '[Th2 Ti4 O12]'
_cell_volume [237.1182]
_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
[
Th Th0 2 0.0000 0.0000 0.0000 1
Ti Ti1 4 0.1767 0.0000 0.6074 1
O O2 4 0.0250 0.0000 0.6898 1
O O3 4 0.1543 0.5000 0.1089 1
O O4 4 0.2218 0.5000 0.5957 1
] | 2.94 | 0.004 | 0.5434 | 0.0073 |
MP | SbOF | data_[Sb4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
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 [7.0839]
_cell_length_b [8.3883]
_cell_length_c [4.0773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [SbOF]
_chemical_formula_sum '[Sb4 O4 F4]'
_cell_volume [242.2760]
_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 0.1321 0.1187 0.3774 1
O O1 4 0.1263 0.9613 0.7461 1
F F2 4 0.0026 0.2794 0.6627 1
] | 3.354 | 0.071 | 0.5749 | 0.0714 |
MP | Cs2Sn4Se9O | data_[Cs8Sn16Se36O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [14.1105]
_cell_length_b [12.8255]
_cell_length_c [12.8132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Cs2Sn4Se9O]
_chemical_formula_sum '[Cs8 Sn16 Se36 O4]'
_cell_volume [2318.8547]
_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 0.0602 0.4602 0.8247 1
Cs Cs1 4 0.0663 0.0656 0.2496 1
Sn Sn2 4 0.1762 0.1331 0.5872 1
Sn Sn3 4 0.1763 0.1306 0.9117 1
Sn Sn4 4 0.2354 0.8213 0.8963 1
Sn Sn5 4 0.2355 0.8225 0.6051 1
Se Se6 4 0.0762 0.1777 0.7498 1
Se Se7 4 0.0963 0.2662 0.4595 1
Se Se8 4 0.0969 0.2649 0.0404 1
Se Se9 4 0.1242 0.9541 0.9902 1
Se Se10 4 0.1253 0.9548 0.5093 1
Se Se11 4 0.1541 0.6836 0.0502 1
Se Se12 4 0.1546 0.7113 0.7494 1
Se Se13 4 0.1550 0.6869 0.4476 1
Se Se14 4 0.1965 0.4560 0.2505 1
O O15 4 0.2203 0.8835 0.2552 1
] | 0.119 | 0.298 | 0.0735 | 0.2078 |
MP | SrH2I2O | data_[Sr4H8I8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6895]
_cell_length_b [4.5561]
_cell_length_c [9.8180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrH2I2O]
_chemical_formula_sum '[Sr4 H8 I8 O4]'
_cell_volume [567.6294]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1981 0.2500 0.1222 1
H H1 4 0.1246 0.2500 0.6846 1
H H2 4 0.1506 0.2500 0.5296 1
I I3 4 0.1030 0.7500 0.8897 1
I I4 4 0.1081 0.7500 0.3566 1
O O5 4 0.1842 0.2500 0.6200 1
] | 3.643 | 0.0 | 0.5949 | 0.0 |
MP | TiCdAu2 | data_[Ti2Cd2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cd 1.6900 1.5500 1.0900
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.9608]
_cell_length_b [12.7584]
_cell_length_c [18.1005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TiCdAu2]
_chemical_formula_sum '[Ti2 Cd2 Au4]'
_cell_volume [2531.2165]
_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 0.0000 0.0000 0.0000 1
Cd Cd1 2 0.0000 0.5000 0.5000 1
Au Au2 4 0.2303 0.0000 0.0000 1
] | 0.373 | 1.645 | 0.1684 | 0.5956 |
MP | Na2Ti3O7 | data_[Na4Ti6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.6618]
_cell_length_b [3.8205]
_cell_length_c [9.2402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7390]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2Ti3O7]
_chemical_formula_sum '[Na4 Ti6 O14]'
_cell_volume [299.3812]
_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 0.3179 0.2500 0.4087 1
Na Na1 2 0.4996 0.7500 0.1576 1
Ti Ti2 2 0.0313 0.7500 0.2793 1
Ti Ti3 2 0.1467 0.7500 0.9845 1
Ti Ti4 2 0.2479 0.7500 0.6750 1
O O5 2 0.0141 0.7500 0.7531 1
O O6 2 0.0849 0.2500 0.9560 1
O O7 2 0.1508 0.7500 0.4613 1
O O8 2 0.1950 0.2500 0.6821 1
O O9 2 0.2186 0.7500 0.1867 1
O O10 2 0.3241 0.7500 0.9084 1
O O11 2 0.4432 0.7500 0.6543 1
] | 2.995 | 0.0 | 0.5478 | 0.0 |
MP | Li4Mn5SnO12 | data_[Li8Mn10Sn2O24]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.3797]
_cell_length_b [8.9707]
_cell_length_c [10.3097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4Mn5SnO12]
_chemical_formula_sum '[Li8 Mn10 Sn2 O24]'
_cell_volume [497.4786]
_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 8 0.1165 0.2548 0.7477 1
Mn Mn1 4 0.0000 0.1638 0.5000 1
Mn Mn2 4 0.0000 0.3364 0.0000 1
Mn Mn3 2 0.0000 0.5000 0.5000 1
Sn Sn4 2 0.0000 0.0000 0.0000 1
O O5 8 0.1343 0.1794 0.1131 1
O O6 8 0.1481 0.3191 0.3941 1
O O7 4 0.1599 0.5000 0.0957 1
O O8 4 0.1743 0.0000 0.4128 1
] | 0.033 | 0.089 | 0.0272 | 0.0849 |
MP | SmP5 | data_[Sm2P10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0129]
_cell_length_b [9.5391]
_cell_length_c [5.4273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0974]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SmP5]
_chemical_formula_sum '[Sm2 P10]'
_cell_volume [253.7581]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.0069 0.7500 0.3476 1
P P1 4 0.2900 0.0294 0.4038 1
P P2 4 0.3843 0.0913 0.0464 1
P P3 2 0.2842 0.7500 0.8974 1
] | 0.009 | 0.0 | 0.0097 | 0.0 |
MP | Mg3Si3(AgO6)2 | data_[Mg24Si24Ag16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.0310]
_cell_length_b [12.0310]
_cell_length_c [12.0310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Mg3Si3(AgO6)2]
_chemical_formula_sum '[Mg24 Si24 Ag16 O96]'
_cell_volume [1741.4084]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 24 0.0000 0.2500 0.1250 1
Si Si1 24 0.0000 0.2500 0.3750 1
Ag Ag2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0347 0.0631 0.6661 1
] | 0.126 | 0.204 | 0.0767 | 0.1583 |
MP | CeP4H50C12Cl3O11 | data_[Ce2P8H100C24Cl6O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.6306]
_cell_length_b [11.3235]
_cell_length_c [16.1473]
_cell_angle_alpha [70.8302]
_cell_angle_beta [82.5877]
_cell_angle_gamma [74.6637]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CeP4H50C12Cl3O11]
_chemical_formula_sum '[Ce2 P8 H100 C24 Cl6 O22]'
_cell_volume [1768.6887]
_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 0.1743 0.4475 0.2378 1
P P1 2 0.0254 0.2180 0.7791 1
P P2 2 0.1363 0.2808 0.0802 1
P P3 2 0.2191 0.1301 0.4282 1
P P4 2 0.4576 0.5329 0.3074 1
H H5 2 0.0003 0.7915 0.9908 1
H H6 2 0.0004 0.4746 0.4137 1
H H7 2 0.0089 0.8664 0.5529 1
H H8 2 0.0294 0.2386 0.4962 1
H H9 2 0.0375 0.9288 0.0870 1
H H10 2 0.0380 0.9037 0.2971 1
H H11 2 0.0409 0.6205 0.0160 1
H H12 2 0.0714 0.0673 0.5499 1
H H13 2 0.0889 0.9922 0.8498 1
H H14 2 0.0893 0.7196 0.9104 1
H H15 2 0.0928 0.6730 0.7248 1
H H16 2 0.0992 0.7329 0.3476 1
H H17 2 0.1060 0.1118 0.2101 1
H H18 2 0.1112 0.5830 0.6658 1
H H19 2 0.1300 0.0787 0.9127 1
H H20 2 0.1357 0.4944 0.4310 1
H H21 2 0.1705 0.3019 0.6599 1
H H22 2 0.1764 0.8147 0.2480 1
H H23 2 0.1997 0.0502 0.1253 1
H H24 2 0.2042 0.9516 0.3833 1
H H25 2 0.2093 0.1278 0.6995 1
H H26 2 0.2256 0.3818 0.9387 1
H H27 2 0.2528 0.2160 0.7605 1
H H28 2 0.2681 0.8995 0.4901 1
H H29 2 0.2684 0.2098 0.9655 1
H H30 2 0.2752 0.1160 0.1872 1
H H31 2 0.2867 0.5831 0.0374 1
H H32 2 0.3002 0.6670 0.0931 1
H H33 2 0.3015 0.2351 0.5098 1
H H34 2 0.3050 0.7500 0.8468 1
H H35 2 0.3328 0.0644 0.5616 1
H H36 2 0.3353 0.4470 0.7655 1
H H37 2 0.3517 0.2866 0.0141 1
H H38 2 0.3543 0.7645 0.9303 1
H H39 2 0.3696 0.9528 0.3934 1
H H40 2 0.3779 0.6097 0.5937 1
H H41 2 0.3799 0.9169 0.7251 1
H H42 2 0.3894 0.6483 0.4121 1
H H43 2 0.4163 0.7535 0.3041 1
H H44 2 0.4176 0.5244 0.8147 1
H H45 2 0.4194 0.9815 0.9207 1
H H46 2 0.4292 0.1295 0.4661 1
H H47 2 0.4326 0.2173 0.2381 1
H H48 2 0.4468 0.3464 0.6317 1
H H49 2 0.4570 0.6953 0.6389 1
H H50 2 0.4590 0.9750 0.7723 1
H H51 2 0.4603 0.3718 0.4462 1
H H52 2 0.4671 0.3277 0.1582 1
H H53 2 0.4688 0.3535 0.8357 1
H H54 2 0.4761 0.9374 0.1130 1
C C55 2 0.0131 0.7120 0.9635 1
C C56 2 0.0542 0.0766 0.8734 1
C C57 2 0.0624 0.1436 0.4863 1
C C58 2 0.0828 0.8110 0.2853 1
C C59 2 0.1793 0.2165 0.7183 1
C C60 2 0.1841 0.1239 0.1586 1
C C61 2 0.2573 0.2910 0.9911 1
C C62 2 0.2702 0.9674 0.4234 1
C C63 2 0.3314 0.1409 0.4984 1
C C64 2 0.4300 0.4460 0.7865 1
C C65 2 0.4537 0.6599 0.3524 1
C C66 2 0.4720 0.6152 0.6118 1
Cl Cl67 2 0.1918 0.5290 0.5444 1
Cl Cl68 2 0.1935 0.8449 0.7269 1
Cl Cl69 2 0.3372 0.8651 0.0414 1
O O70 2 0.0300 0.6585 0.1966 1
O O71 2 0.0642 0.6003 0.7192 1
O O72 2 0.0910 0.4752 0.3885 1
O O73 2 0.1191 0.3895 0.1203 1
O O74 2 0.2174 0.2284 0.3376 1
O O75 2 0.2878 0.5812 0.0982 1
O O76 2 0.3212 0.5361 0.2856 1
O O77 2 0.3611 0.7028 0.8978 1
O O78 2 0.3966 0.3084 0.2029 1
O O79 2 0.4569 0.0347 0.8663 1
O O80 2 0.4642 0.9393 0.7230 1
] | 0.208 | 0.038 | 0.1113 | 0.0438 |
MP | SrPrScO4 | data_[Sr4Pr4Sc4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pr 1.1300 1.8500 1.0600
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.7167]
_cell_length_b [12.4526]
_cell_length_c [5.8875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SrPrScO4]
_chemical_formula_sum '[Sr4 Pr4 Sc4 O16]'
_cell_volume [419.1178]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.3957 0.5134 1
Pr Pr1 4 0.0000 0.1089 0.4838 1
Sc Sc2 4 0.0000 0.2541 0.9956 1
O O3 8 0.2448 0.2278 0.7413 1
O O4 4 0.0000 0.0700 0.0880 1
O O5 4 0.0000 0.4166 0.9366 1
] | 3.671 | 0.039 | 0.5968 | 0.0447 |
MP | Bi4O5F2 | data_[Bi8O10F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2_1/c]
_cell_length_a [5.8259]
_cell_length_b [5.4212]
_cell_length_c [14.0904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Bi4O5F2]
_chemical_formula_sum '[Bi8 O10 F4]'
_cell_volume [444.7753]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.2095 0.2145 0.0464 1
Bi Bi1 4 0.2333 0.6136 0.2864 1
O O2 4 0.0787 0.0096 0.9147 1
O O3 4 0.1189 0.1961 0.7076 1
O O4 2 0.0000 0.0000 0.5000 1
F F5 4 0.4808 0.6447 0.6413 1
] | 3.171 | 0.088 | 0.5614 | 0.0842 |
MP | GdTiNbBi2O9 | data_[Gd2Ti2Nb2Bi4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4307]
_cell_length_b [5.5087]
_cell_length_c [12.9197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7079]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [GdTiNbBi2O9]
_chemical_formula_sum '[Gd2 Ti2 Nb2 Bi4 O18]'
_cell_volume [378.4636]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.2418 0.9907 0.9998 1
Ti Ti1 2 0.3350 0.5291 0.1687 1
Nb Nb2 2 0.1771 0.5338 0.8312 1
Bi Bi3 2 0.0211 0.9802 0.6026 1
Bi Bi4 2 0.4259 0.9751 0.3980 1
O O5 2 0.0164 0.5451 0.6872 1
O O6 2 0.0176 0.7673 0.1185 1
O O7 2 0.1000 0.2683 0.1187 1
O O8 2 0.2447 0.7441 0.5012 1
O O9 2 0.2579 0.2457 0.5011 1
O O10 2 0.3195 0.5489 0.3067 1
O O11 2 0.3425 0.5788 0.9996 1
O O12 2 0.3589 0.8589 0.8269 1
O O13 2 0.4758 0.3539 0.8266 1
] | 2.654 | 0.007 | 0.5194 | 0.0115 |
MP | Ca4Al6TeO12 | data_[Ca8Al12Te2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [9.2352]
_cell_length_b [9.2352]
_cell_length_c [9.2352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Ca4Al6TeO12]
_chemical_formula_sum '[Ca8 Al12 Te2 O24]'
_cell_volume [787.6510]
_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 8 0.1952 0.1952 0.8048 1
Al Al1 12 0.0000 0.2500 0.5000 1
Te Te2 2 0.0000 0.0000 0.0000 1
O O3 24 0.0646 0.3503 0.3503 1
] | 3.146 | 0.0 | 0.5595 | 0.0 |
MP | KNaMg30O31 | data_[K1Na1Mg30O31]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [8.6485]
_cell_length_b [8.6891]
_cell_length_c [8.4845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [KNaMg30O31]
_chemical_formula_sum '[K1 Na1 Mg30 O31]'
_cell_volume [637.5946]
_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 1 0.0000 0.0000 0.0705 1
Na Na1 1 0.0000 0.5000 0.9937 1
Mg Mg2 4 0.2476 0.2487 0.4989 1
Mg Mg3 4 0.2490 0.2530 0.9971 1
Mg Mg4 2 0.0000 0.2494 0.7594 1
Mg Mg5 2 0.0000 0.2795 0.2441 1
Mg Mg6 2 0.2455 0.0000 0.7580 1
Mg Mg7 2 0.2475 0.5000 0.7500 1
Mg Mg8 2 0.2531 0.5000 0.2468 1
Mg Mg9 2 0.2779 0.0000 0.2480 1
Mg Mg10 2 0.5000 0.2509 0.7489 1
Mg Mg11 2 0.5000 0.2541 0.2474 1
Mg Mg12 1 0.0000 0.0000 0.5203 1
Mg Mg13 1 0.0000 0.5000 0.5014 1
Mg Mg14 1 0.5000 0.0000 0.5043 1
Mg Mg15 1 0.5000 0.0000 0.9916 1
Mg Mg16 1 0.5000 0.5000 0.5008 1
Mg Mg17 1 0.5000 0.5000 0.9961 1
O O18 4 0.2442 0.2431 0.2479 1
O O19 4 0.2492 0.2490 0.7475 1
O O20 2 0.0000 0.2397 0.4884 1
O O21 2 0.0000 0.2578 0.0017 1
O O22 2 0.2442 0.0000 0.4915 1
O O23 2 0.2514 0.5000 0.4960 1
O O24 2 0.2654 0.5000 0.0009 1
O O25 2 0.2707 0.0000 0.0024 1
O O26 2 0.5000 0.2482 0.4965 1
O O27 2 0.5000 0.2508 0.0002 1
O O28 1 0.0000 0.0000 0.7492 1
O O29 1 0.0000 0.5000 0.2655 1
O O30 1 0.0000 0.5000 0.7322 1
O O31 1 0.5000 0.0000 0.2564 1
O O32 1 0.5000 0.0000 0.7439 1
O O33 1 0.5000 0.5000 0.2531 1
O O34 1 0.5000 0.5000 0.7448 1
] | 2.473 | 0.082 | 0.5031 | 0.0798 |
MP | LiMnV(PO4)3 | data_[Li2Mn2V2P6O24]
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
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 [P1]
_cell_length_a [8.2544]
_cell_length_b [8.2860]
_cell_length_c [8.8321]
_cell_angle_alpha [89.7986]
_cell_angle_beta [63.5232]
_cell_angle_gamma [60.8301]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMnV(PO4)3]
_chemical_formula_sum '[Li2 Mn2 V2 P6 O24]'
_cell_volume [454.1375]
_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 0.0558 0.2618 0.8698 1
Li Li1 1 0.8192 0.9387 0.8822 1
Mn Mn2 1 0.2966 0.8418 0.5636 1
Mn Mn3 1 0.7139 0.1493 0.4287 1
V V4 1 0.2965 0.3549 0.0542 1
V V5 1 0.6833 0.6573 0.9542 1
P P6 1 0.2048 0.5410 0.7537 1
P P7 1 0.2120 0.7450 0.2512 1
P P8 1 0.4996 0.9694 0.7443 1
P P9 1 0.5018 0.0333 0.2508 1
P P10 1 0.7769 0.2608 0.7521 1
P P11 1 0.7948 0.4533 0.2476 1
O O12 1 0.0052 0.8732 0.2558 1
O O13 1 0.0071 0.4562 0.1786 1
O O14 1 0.1304 0.7503 0.7465 1
O O15 1 0.2022 0.7723 0.4260 1
O O16 1 0.2667 0.5107 0.9017 1
O O17 1 0.2962 0.5264 0.1859 1
O O18 1 0.3174 0.1661 0.8888 1
O O19 1 0.3555 0.1733 0.1798 1
O O20 1 0.3628 0.0055 0.4170 1
O O21 1 0.3833 0.8808 0.7247 1
O O22 1 0.3865 0.3913 0.5835 1
O O23 1 0.3948 0.7716 0.1073 1
O O24 1 0.6158 0.2158 0.8942 1
O O25 1 0.6168 0.1218 0.2706 1
O O26 1 0.6172 0.6112 0.4126 1
O O27 1 0.6436 0.9891 0.5743 1
O O28 1 0.6499 0.8352 0.8159 1
O O29 1 0.6811 0.8412 0.0955 1
O O30 1 0.6961 0.4786 0.8177 1
O O31 1 0.7498 0.4778 0.0900 1
O O32 1 0.7943 0.2313 0.5756 1
O O33 1 0.8611 0.2488 0.2563 1
O O34 1 0.9899 0.1345 0.7463 1
O O35 1 0.9998 0.5283 0.8200 1
] | 0.851 | 0.042 | 0.2864 | 0.0474 |
MP | Li3Ti2Cu3O10 | data_[Li3Ti2Cu3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1324]
_cell_length_b [5.3164]
_cell_length_c [7.7291]
_cell_angle_alpha [108.3834]
_cell_angle_beta [98.1491]
_cell_angle_gamma [104.2635]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Ti2Cu3O10]
_chemical_formula_sum '[Li3 Ti2 Cu3 O10]'
_cell_volume [188.3609]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2075 0.9103 0.3850 1
Li Li1 1 0.5000 0.5000 0.5000 1
Ti Ti2 2 0.1234 0.6984 0.6896 1
Cu Cu3 2 0.2965 0.1245 0.0916 1
Cu Cu4 1 0.0000 0.5000 0.0000 1
O O5 2 0.0473 0.0514 0.8437 1
O O6 2 0.1003 0.3152 0.5318 1
O O7 2 0.2021 0.4783 0.2121 1
O O8 2 0.3152 0.7353 0.9520 1
O O9 2 0.4707 0.8523 0.6639 1
] | 0.091 | 0.092 | 0.0599 | 0.0871 |
MP | Ti3Fe2Sb(PO4)6 | data_[Ti9Fe6Sb3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.8151]
_cell_length_b [8.8151]
_cell_length_c [21.0082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3Fe2Sb(PO4)6]
_chemical_formula_sum '[Ti9 Fe6 Sb3 P18 O72]'
_cell_volume [1413.7492]
_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
[
Ti Ti0 3 0.0000 0.0000 0.3540 1
Ti Ti1 3 0.0000 0.0000 0.6462 1
Ti Ti2 3 0.0000 0.0000 0.8554 1
Fe Fe3 3 0.0000 0.0000 0.0000 1
Fe Fe4 3 0.0000 0.0000 0.5011 1
Sb Sb5 3 0.0000 0.0000 0.1463 1
P P6 9 0.0289 0.3615 0.9182 1
P P7 9 0.0487 0.6768 0.4158 1
O O8 9 0.0018 0.1917 0.3081 1
O O9 9 0.0028 0.8092 0.8104 1
O O10 9 0.0114 0.1776 0.9262 1
O O11 9 0.0265 0.8410 0.4238 1
O O12 9 0.1104 0.4427 0.8543 1
O O13 9 0.1543 0.6899 0.7353 1
O O14 9 0.1640 0.4922 0.2486 1
O O15 9 0.1658 0.6972 0.3582 1
] | 0.029 | 0.059 | 0.0246 | 0.0618 |
MP | Sr4TiN4 | data_[Sr8Ti2N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3559]
_cell_length_b [6.4568]
_cell_length_c [9.3563]
_cell_angle_alpha [72.2598]
_cell_angle_beta [80.0810]
_cell_angle_gamma [67.7207]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr4TiN4]
_chemical_formula_sum '[Sr8 Ti2 N8]'
_cell_volume [337.7042]
_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 0.2175 0.4315 0.8363 1
Sr Sr1 2 0.2280 0.9600 0.6151 1
Sr Sr2 2 0.2676 0.7785 0.0272 1
Sr Sr3 2 0.2742 0.5120 0.4305 1
Ti Ti4 2 0.2760 0.1540 0.2450 1
N N5 2 0.0379 0.2912 0.3870 1
N N6 2 0.0982 0.1778 0.0833 1
N N7 2 0.4658 0.3507 0.1922 1
N N8 2 0.4695 0.8370 0.3537 1
] | 1.013 | 0.0 | 0.3172 | 0.0 |
MP | SiSnO4 | data_[Si24Sn24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [11.6809]
_cell_length_b [11.6809]
_cell_length_c [11.6809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [SiSnO4]
_chemical_formula_sum '[Si24 Sn24 O96]'
_cell_volume [1593.7624]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 24 0.0000 0.2500 0.3750 1
Sn Sn1 24 0.0000 0.2500 0.1250 1
O O2 96 0.0319 0.0617 0.6624 1
] | 1.233 | 0.363 | 0.3543 | 0.2384 |
MP | K2Zr(BO3)2 | data_[K6Zr3B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.3522]
_cell_length_b [5.3522]
_cell_length_c [17.9653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2Zr(BO3)2]
_chemical_formula_sum '[K6 Zr3 B6 O18]'
_cell_volume [445.6821]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.0000 0.2104 1
Zr Zr1 3 0.0000 0.0000 0.0000 1
B B2 6 0.0000 0.0000 0.4027 1
O O3 18 0.0341 0.5170 0.2633 1
] | 3.409 | 0.0 | 0.5788 | 0.0 |
MP | LiNi3OF5 | data_[Li1Ni3O1F5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1335]
_cell_length_b [5.1446]
_cell_length_c [5.4829]
_cell_angle_alpha [116.6791]
_cell_angle_beta [90.7700]
_cell_angle_gamma [119.4536]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiNi3OF5]
_chemical_formula_sum '[Li1 Ni3 O1 F5]'
_cell_volume [107.4391]
_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 0.8811 0.7242 0.5605 1
Ni Ni1 1 0.1443 0.3092 0.4356 1
Ni Ni2 1 0.3317 0.6767 0.0490 1
Ni Ni3 1 0.6676 0.3033 0.9724 1
O O4 1 0.0520 0.5054 0.2494 1
F F5 1 0.2646 0.2038 0.7519 1
F F6 1 0.4238 0.1720 0.2387 1
F F7 1 0.5537 0.8013 0.7482 1
F F8 1 0.7479 0.8129 0.2513 1
F F9 1 0.9331 0.4911 0.7430 1
] | 3.249 | 0.098 | 0.5673 | 0.0914 |
MP | ThTlF5 | data_[Th4Tl4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2604]
_cell_length_b [7.3367]
_cell_length_c [8.9812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.3827]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ThTlF5]
_chemical_formula_sum '[Th4 Tl4 F20]'
_cell_volume [483.3105]
_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
[
Th Th0 4 0.4184 0.1558 0.1398 1
Tl Tl1 4 0.0789 0.6260 0.8455 1
F F2 4 0.1139 0.1829 0.0082 1
F F3 4 0.3311 0.6393 0.7167 1
F F4 4 0.3375 0.5759 0.4288 1
F F5 4 0.3447 0.0220 0.6424 1
F F6 4 0.3684 0.2040 0.3769 1
] | 4.844 | 0.0 | 0.6652 | 0.0 |
MP | Sr10P6BrO24F | data_[Sr10P6Br1O24F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.9936]
_cell_length_b [9.9936]
_cell_length_c [7.3255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Sr10P6BrO24F]
_chemical_formula_sum '[Sr10 P6 Br1 O24 F1]'
_cell_volume [633.5951]
_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 3 0.0054 0.7615 0.2505 1
Sr Sr1 3 0.2748 0.0092 0.7436 1
Sr Sr2 1 0.3333 0.6667 0.4937 1
Sr Sr3 1 0.3333 0.6667 0.9991 1
Sr Sr4 1 0.6667 0.3333 0.0044 1
Sr Sr5 1 0.6667 0.3333 0.4987 1
P P6 3 0.0331 0.6332 0.7513 1
P P7 3 0.4042 0.0310 0.2502 1
Br Br8 1 0.0000 0.0000 0.9109 1
O O9 3 0.0790 0.7431 0.5839 1
O O10 3 0.0885 0.7297 0.9291 1
O O11 3 0.1243 0.5436 0.7386 1
O O12 3 0.1475 0.4828 0.2509 1
O O13 3 0.3482 0.0827 0.4204 1
O O14 3 0.3515 0.0832 0.0776 1
O O15 3 0.4831 0.3381 0.7519 1
O O16 3 0.5341 0.4153 0.2535 1
F F17 1 0.0000 0.0000 0.3384 1
] | 5.077 | 0.01 | 0.677 | 0.0152 |
MP | LiNbSe2 | data_[Li2Nb2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5296]
_cell_length_b [3.5296]
_cell_length_c [13.6901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [LiNbSe2]
_chemical_formula_sum '[Li2 Nb2 Se4]'
_cell_volume [147.7055]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Nb Nb1 2 0.0000 0.0000 0.2500 1
Se Se2 4 0.3333 0.6667 0.1275 1
] | 0.732 | 0.0 | 0.2614 | 0.0 |
MP | Na9Sm(GeSe3)4 | data_[Na18Sm2Ge8Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sm 1.1700 1.8500 1.2290
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.3136]
_cell_length_b [12.4310]
_cell_length_c [8.0129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3365]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na9Sm(GeSe3)4]
_chemical_formula_sum '[Na18 Sm2 Ge8 Se24]'
_cell_volume [1374.9822]
_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 0.2468 0.0963 0.2475 1
Na Na1 4 0.2475 0.2508 0.7469 1
Na Na2 4 0.2490 0.9028 0.7476 1
Na Na3 2 0.0000 0.0726 0.5000 1
Na Na4 2 0.0000 0.4254 0.5000 1
Na Na5 2 0.0000 0.9320 0.0000 1
Sm Sm6 2 0.0000 0.5720 0.0000 1
Ge Ge7 4 0.0269 0.2470 0.8668 1
Ge Ge8 4 0.0314 0.7525 0.3697 1
Se Se9 4 0.1099 0.7430 0.8736 1
Se Se10 4 0.1136 0.2518 0.3704 1
Se Se11 4 0.1223 0.5898 0.3620 1
Se Se12 4 0.1225 0.4130 0.8832 1
Se Se13 4 0.1267 0.9078 0.3760 1
Se Se14 4 0.1282 0.0940 0.8759 1
] | 1.711 | 0.0 | 0.4213 | 0.0 |
MP | LiCoPO4 | data_[Li32Co32P32O128]
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 [Cc]
_cell_length_a [17.5342]
_cell_length_b [9.9078]
_cell_length_c [16.4324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9156]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiCoPO4]
_chemical_formula_sum '[Li32 Co32 P32 O128]'
_cell_volume [2820.2233]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0239 0.3363 0.5028 1
Li Li1 4 0.0795 0.1607 0.7531 1
Li Li2 4 0.1132 0.3171 0.2521 1
Li Li3 4 0.2434 0.0548 0.5036 1
Li Li4 4 0.2731 0.4134 0.0018 1
Li Li5 4 0.3330 0.4074 0.7520 1
Li Li6 4 0.3606 0.0620 0.2532 1
Li Li7 4 0.4940 0.3068 0.5030 1
Co Co8 4 0.0570 0.4382 0.8790 1
Co Co9 4 0.0824 0.0918 0.3792 1
Co Co10 4 0.1436 0.0893 0.1297 1
Co Co11 4 0.1739 0.4439 0.6278 1
Co Co12 4 0.3047 0.1849 0.8788 1
Co Co13 4 0.3350 0.3396 0.3783 1
Co Co14 4 0.3928 0.1614 0.6278 1
Co Co15 4 0.4243 0.3090 0.1285 1
P P16 4 0.0184 0.4368 0.6891 1
P P17 4 0.1472 0.1858 0.9416 1
P P18 4 0.1763 0.3418 0.4397 1
P P19 4 0.2399 0.1580 0.6908 1
P P20 4 0.2699 0.3132 0.1888 1
P P21 4 0.3987 0.0642 0.4411 1
P P22 4 0.4245 0.4071 0.9397 1
P P23 4 0.4919 0.4065 0.6907 1
O O24 4 0.0071 0.1537 0.4504 1
O O25 4 0.0298 0.1228 0.1128 1
O O26 4 0.0411 0.3504 0.7684 1
O O27 4 0.0469 0.1541 0.2650 1
O O28 4 0.0823 0.2846 0.9576 1
O O29 4 0.0864 0.4712 0.1733 1
O O30 4 0.1186 0.0955 0.8654 1
O O31 4 0.1249 0.4048 0.3631 1
O O32 4 0.1371 0.3778 0.5156 1
O O33 4 0.1580 0.0948 0.6789 1
O O34 4 0.1688 0.0903 0.0167 1
O O35 4 0.1798 0.1865 0.4274 1
O O36 4 0.1997 0.2263 0.2038 1
O O37 4 0.2184 0.2695 0.9255 1
O O38 4 0.2339 0.3131 0.7028 1
O O39 4 0.2476 0.4082 0.1133 1
O O40 4 0.2599 0.3988 0.4513 1
O O41 4 0.2795 0.1240 0.6146 1
O O42 4 0.2924 0.0999 0.7681 1
O O43 4 0.2950 0.4044 0.2654 1
O O44 4 0.3329 0.0325 0.9571 1
O O45 4 0.3376 0.2201 0.1733 1
O O46 4 0.3708 0.3446 0.8647 1
O O47 4 0.3725 0.1525 0.3631 1
O O48 4 0.3863 0.3748 0.0168 1
O O49 4 0.4102 0.3419 0.6798 1
O O50 4 0.4188 0.1620 0.5153 1
O O51 4 0.4306 0.4383 0.4263 1
O O52 4 0.4476 0.0242 0.7016 1
O O53 4 0.4700 0.0208 0.9268 1
O O54 4 0.4841 0.4391 0.2044 1
O O55 4 0.4987 0.1616 0.1150 1
] | 3.21 | 0.01 | 0.5644 | 0.0152 |
MP | BaTm2O4 | data_[Ba12Tm24O48]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3498]
_cell_length_b [6.1141]
_cell_length_c [21.7990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4141]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaTm2O4]
_chemical_formula_sum '[Ba12 Tm24 O48]'
_cell_volume [1379.3984]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1640 0.3891 0.6439 1
Ba Ba1 4 0.0000 0.1109 0.2500 1
Tm Tm2 8 0.0042 0.1183 0.4294 1
Tm Tm3 8 0.1645 0.3802 0.9477 1
Tm Tm4 8 0.1690 0.3878 0.8057 1
O O5 8 0.0593 0.1697 0.8765 1
O O6 8 0.1201 0.3521 0.3805 1
O O7 8 0.1496 0.0571 0.9971 1
O O8 8 0.1698 0.1738 0.1244 1
O O9 8 0.2209 0.1162 0.7481 1
O O10 4 0.0000 0.4542 0.7500 1
O O11 4 0.0000 0.5000 0.0000 1
] | 3.837 | 0.002 | 0.6076 | 0.0042 |
MP | LaH6C2SNO9 | data_[La4H24C8S4N4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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 [6.7320]
_cell_length_b [9.0853]
_cell_length_c [15.4430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4654]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaH6C2SNO9]
_chemical_formula_sum '[La4 H24 C8 S4 N4 O36]'
_cell_volume [879.0181]
_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 4 0.3380 0.2358 0.5907 1
H H1 4 0.0419 0.6322 0.2599 1
H H2 4 0.0516 0.0346 0.9267 1
H H3 4 0.0816 0.6885 0.1624 1
H H4 4 0.0944 0.0530 0.3422 1
H H5 4 0.1530 0.2252 0.3202 1
H H6 4 0.2798 0.0315 0.9229 1
C C7 4 0.3619 0.5259 0.7295 1
C C8 4 0.4190 0.0325 0.7822 1
S S9 4 0.2572 0.6650 0.0236 1
N N10 4 0.0315 0.1509 0.3103 1
O O11 4 0.0496 0.7288 0.9616 1
O O12 4 0.1906 0.0842 0.9515 1
O O13 4 0.2197 0.0553 0.1729 1
O O14 4 0.2540 0.5024 0.0067 1
O O15 4 0.2805 0.1203 0.7308 1
O O16 4 0.2929 0.6957 0.1222 1
O O17 4 0.3424 0.6001 0.7955 1
O O18 4 0.3935 0.5532 0.3427 1
O O19 4 0.4313 0.7331 0.9993 1
] | 3.349 | 0.02 | 0.5745 | 0.0264 |
MP | Fe3Co(PO4)4 | data_[Fe3Co1P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.8600]
_cell_length_b [5.8908]
_cell_length_c [9.9383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Fe3Co(PO4)4]
_chemical_formula_sum '[Fe3 Co1 P4 O16]'
_cell_volume [284.5269]
_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 1 0.0324 0.5000 0.7252 1
Fe Fe1 1 0.4628 0.5000 0.2238 1
Fe Fe2 1 0.5316 0.0000 0.7734 1
Co Co3 1 0.9332 0.0000 0.2842 1
P P4 1 0.0814 0.0000 0.5924 1
P P5 1 0.4133 0.0000 0.1028 1
P P6 1 0.5843 0.5000 0.9034 1
P P7 1 0.9249 0.5000 0.4038 1
O O8 2 0.2292 0.2028 0.6678 1
O O9 2 0.2704 0.2054 0.1739 1
O O10 2 0.7301 0.2969 0.8277 1
O O11 2 0.7763 0.2979 0.3266 1
O O12 1 0.1553 0.0000 0.4427 1
O O13 1 0.2344 0.5000 0.3845 1
O O14 1 0.2742 0.5000 0.8799 1
O O15 1 0.3592 0.0000 0.9505 1
O O16 1 0.6541 0.5000 0.0525 1
O O17 1 0.7296 0.0000 0.1212 1
O O18 1 0.7715 0.0000 0.6157 1
O O19 1 0.8456 0.5000 0.5520 1
] | 0.849 | 0.05 | 0.286 | 0.0544 |
MP | Ti3VO8 | data_[Ti6V2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.9505]
_cell_length_b [5.9505]
_cell_length_c [9.0092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Ti3VO8]
_chemical_formula_sum '[Ti6 V2 O16]'
_cell_volume [276.2630]
_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 6 0.1668 0.3336 0.2093 1
V V1 2 0.3333 0.6667 0.4854 1
O O2 6 0.0496 0.5248 0.3394 1
O O3 6 0.1697 0.8303 0.6045 1
O O4 2 0.0000 0.0000 0.3124 1
O O5 2 0.3333 0.6667 0.0981 1
] | 1.577 | 0.13 | 0.404 | 0.1133 |
MP | Ca3Fe7(SiO4)6 | data_[Ca12Fe28Si24O96]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_132]
_cell_length_a [12.0368]
_cell_length_b [12.0368]
_cell_length_c [12.0368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [214]
_chemical_formula_structural [Ca3Fe7(SiO4)6]
_chemical_formula_sum '[Ca12 Fe28 Si24 O96]'
_cell_volume [1743.9577]
_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 12 0.0000 0.2500 0.1250 1
Fe Fe1 16 0.0026 0.4974 0.5026 1
Fe Fe2 12 0.0000 0.2500 0.6250 1
Si Si3 24 0.0000 0.2500 0.3781 1
O O4 48 0.0332 0.0522 0.6582 1
O O5 48 0.0411 0.4514 0.1548 1
] | 2.568 | 0.029 | 0.5118 | 0.0354 |
MP | Zn4B2O7 | data_[Zn24B12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.3445]
_cell_length_b [8.3079]
_cell_length_c [9.9908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Zn4B2O7]
_chemical_formula_sum '[Zn24 B12 O42]'
_cell_volume [1055.8394]
_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
[
Zn Zn0 4 0.0801 0.7695 0.3589 1
Zn Zn1 4 0.0820 0.2256 0.8375 1
Zn Zn2 4 0.1056 0.5348 0.6620 1
Zn Zn3 4 0.1302 0.9419 0.6646 1
Zn Zn4 4 0.1305 0.4325 0.1964 1
Zn Zn5 4 0.1440 0.0740 0.1714 1
B B6 4 0.2388 0.4913 0.9993 1
B B7 4 0.2395 0.5104 0.5008 1
B B8 2 0.0000 0.2299 0.5000 1
B B9 2 0.0000 0.8332 0.0000 1
O O10 4 0.0538 0.2448 0.1669 1
O O11 4 0.0555 0.1474 0.6344 1
O O12 4 0.0605 0.7499 0.6762 1
O O13 4 0.0651 0.8378 0.1391 1
O O14 4 0.1580 0.4335 0.8671 1
O O15 4 0.1585 0.5702 0.3677 1
O O16 4 0.1743 0.0681 0.9989 1
O O17 4 0.1801 0.9243 0.5054 1
O O18 4 0.2360 0.5362 0.6346 1
O O19 4 0.2371 0.4758 0.1364 1
O O20 2 0.0000 0.3969 0.5000 1
] | 1.862 | 0.089 | 0.4395 | 0.0849 |
MP | ZnH14C2(N2Cl)4 | data_[Zn4H56C8N32Cl16]
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
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7952]
_cell_length_b [24.8754]
_cell_length_c [8.0225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3075]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH14C2(N2Cl)4]
_chemical_formula_sum '[Zn4 H56 C8 N32 Cl16]'
_cell_volume [1525.4374]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1296 0.6322 0.8948 1
H H1 4 0.1657 0.1743 0.9178 1
H H2 4 0.1803 0.5454 0.2751 1
H H3 4 0.1820 0.2319 0.4523 1
H H4 4 0.1985 0.0466 0.6894 1
H H5 4 0.2306 0.0472 0.0822 1
H H6 4 0.2411 0.6637 0.3699 1
H H7 4 0.2970 0.0799 0.2635 1
H H8 4 0.3031 0.6634 0.5787 1
H H9 4 0.3512 0.5195 0.7711 1
H H10 4 0.3563 0.1356 0.9933 1
H H11 4 0.3608 0.7478 0.4302 1
H H12 4 0.3738 0.5791 0.3530 1
H H13 4 0.3865 0.2007 0.4951 1
H H14 4 0.3951 0.0681 0.6350 1
C C15 4 0.3912 0.2166 0.9971 1
C C16 4 0.4032 0.5059 0.2506 1
N N17 4 0.2967 0.1718 0.9644 1
N N18 4 0.3123 0.5438 0.3139 1
N N19 4 0.3140 0.2352 0.4858 1
N N20 4 0.3243 0.0384 0.6787 1
N N21 4 0.3388 0.0586 0.1694 1
N N22 4 0.3487 0.6641 0.4668 1
N N23 4 0.4241 0.0120 0.2405 1
N N24 4 0.4339 0.7136 0.4576 1
Cl Cl25 4 0.0136 0.1260 0.3852 1
Cl Cl26 4 0.0526 0.5627 0.7020 1
Cl Cl27 4 0.0879 0.7132 0.7559 1
Cl Cl28 4 0.4311 0.6274 0.9750 1
] | 3.984 | 0.062 | 0.6168 | 0.0643 |
MP | Tb(BO2)3 | data_[Tb4B12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.3410]
_cell_length_b [6.1632]
_cell_length_c [7.8139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Tb(BO2)3]
_chemical_formula_sum '[Tb4 B12 O24]'
_cell_volume [401.6868]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.4914 0.2500 1
B B1 8 0.1845 0.1166 0.9936 1
B B2 4 0.0000 0.0113 0.7500 1
O O3 8 0.0797 0.1416 0.1342 1
O O4 8 0.1170 0.1597 0.8326 1
O O5 8 0.1626 0.4415 0.5075 1
] | 5.248 | 0.025 | 0.6853 | 0.0315 |
MP | Mo3W(SeS)4 | data_[Mo3W1Se4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2581]
_cell_length_b [3.2581]
_cell_length_c [36.4692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mo3W(SeS)4]
_chemical_formula_sum '[Mo3 W1 Se4 S4]'
_cell_volume [335.2723]
_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
[
Mo Mo0 1 0.0000 0.0000 0.0939 1
Mo Mo1 1 0.3333 0.6667 0.2818 1
Mo Mo2 1 0.3333 0.6667 0.6576 1
W W3 1 0.0000 0.0000 0.4696 1
Se Se4 1 0.0000 0.0000 0.6111 1
Se Se5 1 0.0000 0.0000 0.7041 1
Se Se6 1 0.3333 0.6667 0.4228 1
Se Se7 1 0.3333 0.6667 0.5164 1
S S8 1 0.0000 0.0000 0.2395 1
S S9 1 0.0000 0.0000 0.3241 1
S S10 1 0.3333 0.6667 0.0516 1
S S11 1 0.3333 0.6667 0.1363 1
] | 0.56 | 0.077 | 0.2208 | 0.076 |
MP | Rb3ScF6 | data_[Rb6Sc2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [6.5365]
_cell_length_b [6.5365]
_cell_length_c [9.4665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Rb3ScF6]
_chemical_formula_sum '[Rb6 Sc2 F12]'
_cell_volume [404.4666]
_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 0.5000 0.2500 1
Rb Rb1 2 0.0000 0.0000 0.5000 1
Sc Sc2 2 0.0000 0.0000 0.0000 1
F F3 8 0.1428 0.2774 0.0000 1
F F4 4 0.0000 0.0000 0.2157 1
] | 6.24 | 0.0 | 0.729 | 0.0 |
MP | Ba2BiAu | data_[Ba8Bi4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4238]
_cell_length_b [8.4238]
_cell_length_c [8.4238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2BiAu]
_chemical_formula_sum '[Ba8 Bi4 Au4]'
_cell_volume [597.7473]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Bi Bi1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
] | 0.423 | 0.0 | 0.1834 | 0.0 |
MP | Li3Ni3OF7 | data_[Li9Ni9O3F21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.0198]
_cell_length_b [6.0198]
_cell_length_c [14.5992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li3Ni3OF7]
_chemical_formula_sum '[Li9 Ni9 O3 F21]'
_cell_volume [458.1751]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.0010 1
Li Li1 3 0.0000 0.0000 0.2576 1
Li Li2 3 0.0000 0.0000 0.6244 1
Ni Ni3 9 0.0124 0.5062 0.1215 1
O O4 3 0.0000 0.0000 0.3868 1
F F5 9 0.0194 0.5097 0.3779 1
F F6 9 0.1753 0.3505 0.2071 1
F F7 3 0.0000 0.0000 0.8643 1
] | 3.677 | 0.038 | 0.5972 | 0.0438 |
MP | C6F5 | data_[C96F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [13.5049]
_cell_length_b [26.4641]
_cell_length_c [6.3081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [C6F5]
_chemical_formula_sum '[C96 F80]'
_cell_volume [2254.4791]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 16 0.0406 0.3315 0.2546 1
C C1 16 0.0435 0.0168 0.0107 1
C C2 16 0.0556 0.2971 0.0896 1
C C3 16 0.0605 0.0515 0.1746 1
C C4 16 0.1078 0.3335 0.4229 1
C C5 16 0.1126 0.0153 0.8450 1
F F6 16 0.0043 0.4450 0.8369 1
F F7 16 0.0094 0.2052 0.4273 1
F F8 16 0.0379 0.1373 0.7503 1
F F9 16 0.0941 0.3670 0.5816 1
F F10 16 0.1016 0.4812 0.1868 1
] | 3.776 | 0.289 | 0.6036 | 0.2033 |
MP | SiHC3O | data_[Si12H12C36O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4153]
_cell_length_b [16.1186]
_cell_length_c [11.8352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3832]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiHC3O]
_chemical_formula_sum '[Si12 H12 C36 O12]'
_cell_volume [1747.3392]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.1120 0.6653 0.4055 1
Si Si1 4 0.2287 0.5818 0.8875 1
Si Si2 4 0.4841 0.1907 0.8785 1
H H3 4 0.2265 0.7241 0.4717 1
H H4 4 0.2800 0.6631 0.8537 1
H H5 4 0.3671 0.6806 0.6414 1
C C6 4 0.0577 0.7120 0.2588 1
C C7 4 0.0590 0.1252 0.0604 1
C C8 4 0.0990 0.5438 0.9698 1
C C9 4 0.1500 0.5544 0.3712 1
C C10 4 0.2293 0.5483 0.0354 1
C C11 4 0.3079 0.1812 0.7790 1
C C12 4 0.3161 0.5226 0.7885 1
C C13 4 0.3228 0.2433 0.3153 1
C C14 4 0.4907 0.6683 0.4661 1
O O15 4 0.0127 0.7311 0.1631 1
O O16 4 0.3584 0.0055 0.2120 1
O O17 4 0.4920 0.6608 0.3684 1
] | 0.204 | 2.016 | 0.1098 | 0.659 |
MP | H4IN | data_[H8I2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [5.2887]
_cell_length_b [7.3084]
_cell_length_c [5.0478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [H4IN]
_chemical_formula_sum '[H8 I2 N2]'
_cell_volume [195.1094]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0000 0.1167 0.1059 1
H H1 4 0.1602 0.0000 0.8699 1
I I2 2 0.0000 0.5000 0.0084 1
N N3 2 0.0000 0.0000 0.9909 1
] | 3.762 | 0.006 | 0.6027 | 0.0101 |
MP | GeO2 | data_[Ge3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [5.0837]
_cell_length_b [5.0837]
_cell_length_c [5.7598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [GeO2]
_chemical_formula_sum '[Ge3 O6]'
_cell_volume [128.9142]
_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
[
Ge Ge0 3 0.0000 0.4550 0.3333 1
O O1 6 0.0991 0.7015 0.5750 1
] | 3.249 | 0.08 | 0.5673 | 0.0783 |
MP | Rb3H12N5 | data_[Rb12H48N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [10.1851]
_cell_length_b [10.1851]
_cell_length_c [10.1851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [Rb3H12N5]
_chemical_formula_sum '[Rb12 H48 N20]'
_cell_volume [1056.5735]
_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 12 0.0000 0.2500 0.4213 1
H H1 24 0.0261 0.4452 0.1930 1
H H2 24 0.1198 0.2944 0.7541 1
N N3 12 0.0000 0.2500 0.9105 1
N N4 8 0.1722 0.3278 0.6722 1
] | 1.775 | 0.0 | 0.4291 | 0.0 |
MP | Cs3LaO3 | data_[Cs12La4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6398]
_cell_length_b [7.8280]
_cell_length_c [12.4786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6196]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3LaO3]
_chemical_formula_sum '[Cs12 La4 O12]'
_cell_volume [841.2143]
_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 0.0580 0.1198 0.6564 1
Cs Cs1 4 0.3476 0.1603 0.4245 1
Cs Cs2 4 0.3815 0.6785 0.3053 1
La La3 4 0.1653 0.5901 0.5703 1
O O4 4 0.1034 0.0526 0.9065 1
O O5 4 0.2511 0.6443 0.0433 1
O O6 4 0.3065 0.0579 0.1962 1
] | 2.098 | 0.024 | 0.4658 | 0.0305 |
MP | K2ZrGe2O7 | data_[K8Zr4Ge8O28]
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
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.1179]
_cell_length_b [5.6472]
_cell_length_c [13.1989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7547]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2ZrGe2O7]
_chemical_formula_sum '[K8 Zr4 Ge8 O28]'
_cell_volume [729.2891]
_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 0.1471 0.2123 0.6778 1
Zr Zr1 4 0.2500 0.2500 0.0000 1
Ge Ge2 8 0.0373 0.2793 0.3778 1
O O3 8 0.1244 0.4525 0.8729 1
O O4 8 0.1249 0.3382 0.1010 1
O O5 8 0.1319 0.0560 0.4558 1
O O6 4 0.0000 0.1396 0.2500 1
] | 3.915 | 0.0 | 0.6125 | 0.0 |
MP | MgTiN2 | data_[Mg4Ti4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.1245]
_cell_length_b [4.2833]
_cell_length_c [7.1206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgTiN2]
_chemical_formula_sum '[Mg4 Ti4 N8]'
_cell_volume [186.7921]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0840 0.7500 0.6199 1
Ti Ti1 4 0.0770 0.7500 0.1281 1
N N2 4 0.0713 0.2500 0.1118 1
N N3 4 0.0969 0.2500 0.6400 1
] | 1.193 | 0.024 | 0.3479 | 0.0305 |
MP | Fe2CoO4 | data_[Fe24Co12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.3391]
_cell_length_b [6.0012]
_cell_length_c [14.6447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0016]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Fe2CoO4]
_chemical_formula_sum '[Fe24 Co12 O48]'
_cell_volume [908.6503]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0010 0.1693 0.8771 1
Fe Fe1 4 0.0826 0.4159 0.6682 1
Fe Fe2 4 0.1668 0.1656 0.3331 1
Fe Fe3 4 0.1670 0.6622 0.2103 1
Fe Fe4 4 0.1686 0.6683 0.4562 1
Fe Fe5 4 0.2492 0.9173 0.9994 1
Co Co6 4 0.0831 0.9152 0.6669 1
Co Co7 4 0.1650 0.6678 0.8348 1
Co Co8 2 0.0000 0.1642 0.5000 1
Co Co9 2 0.0000 0.6679 0.0000 1
O O10 4 0.0046 0.1753 0.2556 1
O O11 4 0.0054 0.6629 0.7470 1
O O12 4 0.0817 0.3992 0.4097 1
O O13 4 0.0854 0.9345 0.4112 1
O O14 4 0.0898 0.9124 0.9198 1
O O15 4 0.0914 0.4245 0.9204 1
O O16 4 0.1585 0.1710 0.5864 1
O O17 4 0.1659 0.6673 0.0760 1
O O18 4 0.1711 0.6594 0.5904 1
O O19 4 0.1726 0.1675 0.0773 1
O O20 4 0.2484 0.4324 0.7439 1
O O21 4 0.2488 0.3958 0.2551 1
] | 0.837 | 0.072 | 0.2836 | 0.0722 |
MP | Cs2KPdF6 | data_[Cs4K2Pd2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [6.4964]
_cell_length_b [6.4964]
_cell_length_c [9.6171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2KPdF6]
_chemical_formula_sum '[Cs4 K2 Pd2 F12]'
_cell_volume [405.8728]
_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 0.0000 0.5000 0.2500 1
K K1 2 0.0000 0.0000 0.5000 1
Pd Pd2 2 0.0000 0.0000 0.0000 1
F F3 8 0.2177 0.2177 0.0000 1
F F4 4 0.0000 0.0000 0.2316 1
] | 0.387 | 0.001 | 0.1727 | 0.0024 |
MP | Mg149Br | data_[Mg149Br1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [15.9079]
_cell_length_b [15.9079]
_cell_length_c [15.6040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg149Br]
_chemical_formula_sum '[Mg149 Br1]'
_cell_volume [3419.7383]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 12 0.0666 0.3333 0.1666 1
Mg Mg1 12 0.2006 0.0001 0.3345 1
Mg Mg2 12 0.4003 0.0000 0.3335 1
Mg Mg3 12 0.4664 0.1334 0.1662 1
Mg Mg4 6 0.0005 0.4017 0.0000 1
Mg Mg5 6 0.0670 0.5335 0.1669 1
Mg Mg6 6 0.0671 0.3337 0.5000 1
Mg Mg7 6 0.0675 0.1350 0.1700 1
Mg Mg8 6 0.1999 0.3998 0.3328 1
Mg Mg9 6 0.2002 0.6001 0.3331 1
Mg Mg10 6 0.2044 0.0010 0.0000 1
Mg Mg11 6 0.2659 0.1330 0.1670 1
Mg Mg12 6 0.2666 0.5332 0.1664 1
Mg Mg13 6 0.3999 0.2000 0.3328 1
Mg Mg14 6 0.4667 0.1334 0.5000 1
Mg Mg15 6 0.6002 0.3998 0.3329 1
Mg Mg16 3 0.0665 0.1331 0.5000 1
Mg Mg17 3 0.0667 0.5333 0.5000 1
Mg Mg18 3 0.2000 0.4000 0.0000 1
Mg Mg19 3 0.2010 0.6005 0.0000 1
Mg Mg20 3 0.2667 0.5333 0.5000 1
Mg Mg21 3 0.2671 0.1336 0.5000 1
Mg Mg22 3 0.4008 0.2004 0.0000 1
Mg Mg23 3 0.6005 0.3995 0.0000 1
Mg Mg24 2 0.0000 0.0000 0.3321 1
Mg Mg25 2 0.6667 0.3333 0.1661 1
Mg Mg26 1 0.6667 0.3333 0.5000 1
Br Br27 1 0.0000 0.0000 0.0000 1
] | 0.002 | 0.019 | 0.0029 | 0.0254 |
MP | CaSnS3 | data_[Ca20Sn20S60]
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 [P4_1]
_cell_length_a [14.5818]
_cell_length_b [14.5818]
_cell_length_c [13.2128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [CaSnS3]
_chemical_formula_sum '[Ca20 Sn20 S60]'
_cell_volume [2809.4191]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0340 0.6601 0.1945 1
Ca Ca1 4 0.1234 0.4623 0.4533 1
Ca Ca2 4 0.1628 0.4446 0.9889 1
Ca Ca3 4 0.2470 0.7321 0.9446 1
Ca Ca4 4 0.2697 0.2874 0.7091 1
Sn Sn5 4 0.0633 0.6290 0.7015 1
Sn Sn6 4 0.0731 0.1241 0.5625 1
Sn Sn7 4 0.0923 0.1962 0.9766 1
Sn Sn8 4 0.2703 0.5641 0.2557 1
Sn Sn9 4 0.3578 0.5610 0.6933 1
S S10 4 0.0039 0.4944 0.1002 1
S S11 4 0.0572 0.5724 0.8717 1
S S12 4 0.0589 0.8752 0.4740 1
S S13 4 0.0834 0.2807 0.1361 1
S S14 4 0.0883 0.8609 0.1369 1
S S15 4 0.1072 0.7818 0.7940 1
S S16 4 0.1144 0.3022 0.8418 1
S S17 4 0.1164 0.2828 0.5652 1
S S18 4 0.1488 0.6381 0.3596 1
S S19 4 0.2034 0.6111 0.0947 1
S S20 4 0.2111 0.5960 0.6044 1
S S21 4 0.2435 0.4092 0.3057 1
S S22 4 0.3232 0.4424 0.8270 1
S S23 4 0.3268 0.3857 0.0741 1
S S24 4 0.3540 0.4098 0.5603 1
] | 0.301 | 0.164 | 0.1451 | 0.1348 |
MP | Rb2Li3GaO4 | data_[Rb8Li12Ga4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [4.9881]
_cell_length_b [9.9103]
_cell_length_c [11.6470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Rb2Li3GaO4]
_chemical_formula_sum '[Rb8 Li12 Ga4 O16]'
_cell_volume [575.7494]
_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
[
Rb Rb0 8 0.2372 0.1281 0.0000 1
Li Li1 8 0.0000 0.2400 0.2500 1
Li Li2 4 0.0000 0.0000 0.2500 1
Ga Ga3 4 0.0000 0.5000 0.2500 1
O O4 16 0.2334 0.3817 0.1707 1
] | 3.518 | 0.0 | 0.5864 | 0.0 |
MP | LiGaH4 | data_[Li4Ga4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.4653]
_cell_length_b [6.9971]
_cell_length_c [6.1349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiGaH4]
_chemical_formula_sum '[Li4 Ga4 H16]'
_cell_volume [277.5304]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.4234 0.7500 1
Ga Ga1 4 0.0000 0.1797 0.2500 1
H H2 8 0.0000 0.3271 0.0469 1
H H3 8 0.2009 0.0504 0.2500 1
] | 4.75 | 0.017 | 0.6603 | 0.0232 |
MP | Gd2HfO5 | data_[Gd8Hf4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.8714]
_cell_length_b [3.7912]
_cell_length_c [11.7069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Gd2HfO5]
_chemical_formula_sum '[Gd8 Hf4 O20]'
_cell_volume [482.5085]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.1176 0.7500 0.7220 1
Gd Gd1 4 0.1302 0.7500 0.0607 1
Hf Hf2 4 0.1746 0.7500 0.3835 1
O O3 4 0.0013 0.7500 0.3428 1
O O4 4 0.0051 0.2500 0.1041 1
O O5 4 0.2294 0.7500 0.5493 1
O O6 4 0.2446 0.2500 0.7284 1
O O7 4 0.2458 0.2500 0.3864 1
] | 3.158 | 0.041 | 0.5605 | 0.0465 |
MP | CaSnO3 | data_[Ca1Sn1O3]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0664]
_cell_length_b [4.0664]
_cell_length_c [4.0664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CaSnO3]
_chemical_formula_sum '[Ca1 Sn1 O3]'
_cell_volume [67.2416]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Sn Sn1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 1.39 | 0.21 | 0.3781 | 0.1617 |
MP | Ti13(Fe5O14)3 | data_[Ti13Fe15O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.9102]
_cell_length_b [9.1774]
_cell_length_c [9.9618]
_cell_angle_alpha [104.5131]
_cell_angle_beta [98.3635]
_cell_angle_gamma [99.2768]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti13(Fe5O14)3]
_chemical_formula_sum '[Ti13 Fe15 O42]'
_cell_volume [763.4255]
_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
[
Ti Ti0 1 0.0168 0.9374 0.1852 1
Ti Ti1 1 0.1232 0.6366 0.0993 1
Ti Ti2 1 0.2626 0.2052 0.3851 1
Ti Ti3 1 0.3053 0.0790 0.7577 1
Ti Ti4 1 0.4070 0.7737 0.6678 1
Ti Ti5 1 0.4524 0.6516 0.0433 1
Ti Ti6 1 0.5516 0.3474 0.9574 1
Ti Ti7 1 0.5915 0.2231 0.3302 1
Ti Ti8 1 0.6922 0.9207 0.2414 1
Ti Ti9 1 0.7341 0.7946 0.6148 1
Ti Ti10 1 0.8389 0.4910 0.5276 1
Ti Ti11 1 0.8798 0.3699 0.9035 1
Ti Ti12 1 0.9781 0.0611 0.8119 1
Fe Fe13 1 0.0489 0.8427 0.4546 1
Fe Fe14 1 0.0920 0.7259 0.8304 1
Fe Fe15 1 0.1646 0.5105 0.4735 1
Fe Fe16 1 0.1922 0.4203 0.7405 1
Fe Fe17 1 0.2344 0.2952 0.1183 1
Fe Fe18 1 0.3343 0.9881 0.0267 1
Fe Fe19 1 0.3788 0.8696 0.4027 1
Fe Fe20 1 0.4749 0.5646 0.3168 1
Fe Fe21 1 0.5196 0.4362 0.6868 1
Fe Fe22 1 0.6250 0.1355 0.6001 1
Fe Fe23 1 0.6595 0.0079 0.9706 1
Fe Fe24 1 0.7646 0.7063 0.8834 1
Fe Fe25 1 0.8097 0.5806 0.2583 1
Fe Fe26 1 0.9094 0.2798 0.1735 1
Fe Fe27 1 0.9473 0.1493 0.5433 1
O O28 1 0.0278 0.2301 0.9837 1
O O29 1 0.0527 0.5036 0.8811 1
O O30 1 0.0918 0.0656 0.3991 1
O O31 1 0.1301 0.3378 0.2934 1
O O32 1 0.1402 0.9584 0.8470 1
O O33 1 0.1415 0.1794 0.7210 1
O O34 1 0.1582 0.7958 0.2637 1
O O35 1 0.1951 0.0748 0.1626 1
O O36 1 0.2359 0.6428 0.6902 1
O O37 1 0.2721 0.9204 0.5930 1
O O38 1 0.2807 0.5203 0.1304 1
O O39 1 0.2874 0.7498 0.0117 1
O O40 1 0.3023 0.3650 0.5531 1
O O41 1 0.3467 0.6527 0.4559 1
O O42 1 0.3716 0.2201 0.9823 1
O O43 1 0.4156 0.4875 0.8783 1
O O44 1 0.4246 0.3220 0.2881 1
O O45 1 0.4259 0.1032 0.4178 1
O O46 1 0.4407 0.9403 0.8412 1
O O47 1 0.4812 0.2155 0.7463 1
O O48 1 0.5184 0.7837 0.2568 1
O O49 1 0.5571 0.0600 0.1638 1
O O50 1 0.5708 0.6763 0.7057 1
O O51 1 0.5761 0.9029 0.5835 1
O O52 1 0.5844 0.5119 0.1241 1
O O53 1 0.6236 0.7861 0.0222 1
O O54 1 0.6623 0.3512 0.5438 1
O O55 1 0.6986 0.6325 0.4484 1
O O56 1 0.7143 0.4659 0.8658 1
O O57 1 0.7180 0.2482 0.9956 1
O O58 1 0.7326 0.0816 0.4088 1
O O59 1 0.7631 0.3587 0.3125 1
O O60 1 0.8073 0.9294 0.8322 1
O O61 1 0.8450 0.2052 0.7400 1
O O62 1 0.8562 0.0383 0.1487 1
O O63 1 0.8565 0.8194 0.2725 1
O O64 1 0.8679 0.6526 0.6957 1
O O65 1 0.9099 0.9305 0.5998 1
O O66 1 0.9480 0.5018 0.1167 1
O O67 1 0.9863 0.7746 0.0206 1
O O68 1 0.9941 0.6133 0.4378 1
O O69 1 0.9985 0.3869 0.5608 1
] | 1.475 | 0.37 | 0.3902 | 0.2415 |
MP | Cs3SbI6 | data_[Cs12Sb4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [13.3163]
_cell_length_b [13.3163]
_cell_length_c [13.3163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs3SbI6]
_chemical_formula_sum '[Cs12 Sb4 I24]'
_cell_volume [2361.2731]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Cs Cs1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2277 1
] | 2.419 | 0.069 | 0.498 | 0.0698 |
MP | Gd2CCl2 | data_[Gd2C1Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7758]
_cell_length_b [3.7758]
_cell_length_c [9.4480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Gd2CCl2]
_chemical_formula_sum '[Gd2 C1 Cl2]'
_cell_volume [116.6489]
_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
[
Gd Gd0 2 0.3333 0.6667 0.3544 1
C C1 1 0.0000 0.0000 0.5000 1
Cl Cl2 2 0.3333 0.6667 0.8312 1
] | 0.486 | 0.0 | 0.2012 | 0.0 |
MP | Se2N2O5 | data_[Se8N8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.5440]
_cell_length_b [7.3460]
_cell_length_c [14.4381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Se2N2O5]
_chemical_formula_sum '[Se8 N8 O20]'
_cell_volume [694.0773]
_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
[
Se Se0 4 0.0239 0.9186 0.2908 1
Se Se1 4 0.2081 0.3120 0.9459 1
N N2 4 0.0123 0.6315 0.8012 1
N N3 4 0.0695 0.8010 0.9803 1
O O4 4 0.0113 0.3902 0.8800 1
O O5 4 0.0123 0.4299 0.5462 1
O O6 4 0.0702 0.7145 0.3683 1
O O7 4 0.1448 0.2022 0.6914 1
O O8 4 0.1581 0.0894 0.3359 1
] | 0.008 | 0.482 | 0.0088 | 0.2887 |
MP | Li2FeCl4 | data_[Li20Fe10Cl40]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.2707]
_cell_length_b [7.3934]
_cell_length_c [30.2360]
_cell_angle_alpha [83.0327]
_cell_angle_beta [84.2778]
_cell_angle_gamma [60.6104]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2FeCl4]
_chemical_formula_sum '[Li20 Fe10 Cl40]'
_cell_volume [1404.1952]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0014 0.4912 0.0061 1
Li Li1 1 0.0034 0.4969 0.4982 1
Li Li2 1 0.0839 0.5126 0.7822 1
Li Li3 1 0.1061 0.0891 0.2020 1
Li Li4 1 0.1069 0.6297 0.6773 1
Li Li5 1 0.1904 0.2082 0.9073 1
Li Li6 1 0.2050 0.6970 0.9021 1
Li Li7 1 0.2732 0.3596 0.5942 1
Li Li8 1 0.3991 0.8985 0.3005 1
Li Li9 1 0.4450 0.6099 0.0092 1
Li Li10 1 0.4843 0.9350 0.5717 1
Li Li11 1 0.6028 0.5923 0.6956 1
Li Li12 1 0.6063 0.1077 0.6967 1
Li Li13 1 0.6838 0.1172 0.9845 1
Li Li14 1 0.7057 0.2186 0.8922 1
Li Li15 1 0.7060 0.6890 0.4062 1
Li Li16 1 0.8051 0.2903 0.5952 1
Li Li17 1 0.8079 0.3037 0.1006 1
Li Li18 1 0.8748 0.9622 0.7986 1
Li Li19 1 0.9902 0.0115 0.4995 1
Fe Fe20 1 0.0979 0.0970 0.6994 1
Fe Fe21 1 0.2041 0.6890 0.3993 1
Fe Fe22 1 0.2849 0.3086 0.1038 1
Fe Fe23 1 0.3996 0.3992 0.2998 1
Fe Fe24 1 0.4148 0.8848 0.8040 1
Fe Fe25 1 0.4886 0.5044 0.4938 1
Fe Fe26 1 0.6021 0.0975 0.2012 1
Fe Fe27 1 0.6829 0.7096 0.8959 1
Fe Fe28 1 0.8050 0.7915 0.1058 1
Fe Fe29 1 0.8980 0.9019 0.2993 1
Cl Cl30 1 0.0335 0.5558 0.8569 1
Cl Cl31 1 0.0545 0.5554 0.3463 1
Cl Cl32 1 0.0603 0.0138 0.3478 1
Cl Cl33 1 0.0686 0.0384 0.8492 1
Cl Cl34 1 0.1410 0.1688 0.5519 1
Cl Cl35 1 0.1423 0.6480 0.0551 1
Cl Cl36 1 0.1510 0.1746 0.0552 1
Cl Cl37 1 0.1655 0.6558 0.5420 1
Cl Cl38 1 0.2389 0.7474 0.2537 1
Cl Cl39 1 0.2389 0.7500 0.7519 1
Cl Cl40 1 0.2729 0.2429 0.2487 1
Cl Cl41 1 0.2740 0.2033 0.7498 1
Cl Cl42 1 0.3427 0.3664 0.4479 1
Cl Cl43 1 0.3550 0.8349 0.4463 1
Cl Cl44 1 0.3664 0.8471 0.9445 1
Cl Cl45 1 0.3675 0.3486 0.9483 1
Cl Cl46 1 0.4354 0.9484 0.6557 1
Cl Cl47 1 0.4509 0.4406 0.6511 1
Cl Cl48 1 0.4545 0.9571 0.1504 1
Cl Cl49 1 0.4573 0.4175 0.1500 1
Cl Cl50 1 0.5273 0.5538 0.3495 1
Cl Cl51 1 0.5441 0.5590 0.8496 1
Cl Cl52 1 0.5537 0.0480 0.8498 1
Cl Cl53 1 0.5603 0.0565 0.3436 1
Cl Cl54 1 0.6323 0.1642 0.5494 1
Cl Cl55 1 0.6453 0.1471 0.0592 1
Cl Cl56 1 0.6612 0.6151 0.5458 1
Cl Cl57 1 0.6727 0.6512 0.0530 1
Cl Cl58 1 0.7419 0.7795 0.2507 1
Cl Cl59 1 0.7475 0.7576 0.7544 1
Cl Cl60 1 0.7476 0.2438 0.2505 1
Cl Cl61 1 0.7704 0.2494 0.7451 1
Cl Cl62 1 0.8259 0.3570 0.4534 1
Cl Cl63 1 0.8408 0.3500 0.9482 1
Cl Cl64 1 0.8618 0.8262 0.9453 1
Cl Cl65 1 0.8807 0.8278 0.4448 1
Cl Cl66 1 0.9306 0.9551 0.1527 1
Cl Cl67 1 0.9383 0.9745 0.6518 1
Cl Cl68 1 0.9549 0.4512 0.1498 1
Cl Cl69 1 0.9572 0.4398 0.6533 1
] | 0.007 | 0.071 | 0.0079 | 0.0714 |
MP | Li3Cr3(CoO6)2 | data_[Li12Cr12Co8O48]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7815]
_cell_length_b [9.2576]
_cell_length_c [15.0529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2701]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Cr3(CoO6)2]
_chemical_formula_sum '[Li12 Cr12 Co8 O48]'
_cell_volume [1011.2829]
_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 0.0133 0.7282 0.6791 1
Li Li1 4 0.2823 0.5087 0.3426 1
Li Li2 4 0.3810 0.5866 0.8032 1
Cr Cr3 4 0.0297 0.1128 0.1459 1
Cr Cr4 4 0.2663 0.6186 0.1484 1
Cr Cr5 4 0.4495 0.2487 0.4919 1
Co Co6 4 0.1211 0.5335 0.8835 1
Co Co7 4 0.3531 0.5304 0.6106 1
O O8 4 0.0207 0.2264 0.6942 1
O O9 4 0.1235 0.5769 0.1944 1
O O10 4 0.1246 0.5116 0.7460 1
O O11 4 0.1492 0.5861 0.0168 1
O O12 4 0.1514 0.1171 0.0939 1
O O13 4 0.1873 0.5556 0.4431 1
O O14 4 0.2400 0.1769 0.4354 1
O O15 4 0.2809 0.6921 0.6666 1
O O16 4 0.3872 0.6225 0.9435 1
O O17 4 0.4542 0.1655 0.8957 1
O O18 4 0.4711 0.5295 0.2272 1
O O19 4 0.4886 0.1328 0.0867 1
] | 0.738 | 0.081 | 0.2627 | 0.079 |
MP | La2SiSeO4 | data_[La8Si4Se4O16]
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
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.3406]
_cell_length_b [7.3762]
_cell_length_c [11.2883]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [La2SiSeO4]
_chemical_formula_sum '[La8 Si4 Se4 O16]'
_cell_volume [527.9508]
_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 4 0.1280 0.0378 0.2500 1
La La1 4 0.3913 0.7500 0.0000 1
Si Si2 4 0.1140 0.2500 0.0000 1
Se Se3 4 0.4262 0.1103 0.7500 1
O O4 8 0.0451 0.7318 0.6160 1
O O5 8 0.2695 0.0779 0.0323 1
] | 2.209 | 0.0 | 0.4773 | 0.0 |
MP | Y3Se2ClO8 | data_[Y12Se8Cl4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5803]
_cell_length_b [14.7692]
_cell_length_c [11.1744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Y3Se2ClO8]
_chemical_formula_sum '[Y12 Se8 Cl4 O32]'
_cell_volume [920.9534]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 8 0.0753 0.0672 0.1435 1
Y Y1 4 0.0619 0.2500 0.3525 1
Se Se2 8 0.0928 0.6085 0.3771 1
Cl Cl3 4 0.0702 0.2500 0.0240 1
O O4 8 0.0699 0.1361 0.5001 1
O O5 8 0.0777 0.0227 0.6899 1
O O6 8 0.1748 0.0455 0.9425 1
O O7 8 0.1854 0.6525 0.7558 1
] | 4.207 | 0.0 | 0.6302 | 0.0 |
MP | Ag2HgSI2 | data_[Ag8Hg4S4I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [14.1237]
_cell_length_b [7.6824]
_cell_length_c [7.3177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ag2HgSI2]
_chemical_formula_sum '[Ag8 Hg4 S4 I8]'
_cell_volume [794.0029]
_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
[
Ag Ag0 8 0.1616 0.3441 0.7298 1
Hg Hg1 4 0.0000 0.0244 0.0858 1
S S2 4 0.0000 0.2029 0.8149 1
I I3 8 0.1592 0.2972 0.3328 1
] | 1.221 | 0.0 | 0.3524 | 0.0 |
MP | Gd(PO3)3 | data_[Gd16P48O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
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 [23.1945]
_cell_length_b [13.7093]
_cell_length_c [10.2441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7583]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Gd(PO3)3]
_chemical_formula_sum '[Gd16 P48 O144]'
_cell_volume [3234.8080]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 8 0.1165 0.1354 0.2693 1
Gd Gd1 8 0.1336 0.3789 0.7342 1
P P2 8 0.0395 0.3181 0.4482 1
P P3 8 0.0515 0.2103 0.9266 1
P P4 8 0.1928 0.0366 0.5640 1
P P5 8 0.2148 0.4310 0.0666 1
P P6 8 0.2450 0.2947 0.2898 1
P P7 4 0.0000 0.0486 0.7500 1
P P8 4 0.0000 0.4695 0.2500 1
O O9 8 0.0012 0.2886 0.9419 1
O O10 8 0.0039 0.3967 0.1285 1
O O11 8 0.0116 0.1183 0.8762 1
O O12 8 0.0503 0.2349 0.3589 1
O O13 8 0.0543 0.0077 0.2356 1
O O14 8 0.0561 0.4756 0.7685 1
O O15 8 0.0833 0.1863 0.0588 1
O O16 8 0.0851 0.2474 0.8205 1
O O17 8 0.0912 0.3680 0.5207 1
O O18 8 0.1436 0.0901 0.4869 1
O O19 8 0.1798 0.0319 0.1710 1
O O20 8 0.1825 0.4009 0.9378 1
O O21 8 0.1841 0.4932 0.1570 1
O O22 8 0.1871 0.2528 0.3111 1
O O23 8 0.2029 0.2704 0.6898 1
O O24 8 0.2246 0.0193 0.9553 1
O O25 8 0.2406 0.3346 0.1413 1
O O26 8 0.2447 0.1102 0.6192 1
] | 3.453 | 0.0 | 0.5819 | 0.0 |
MP | Sr3InP3 | data_[Sr12In4P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.9448]
_cell_length_b [4.3585]
_cell_length_c [13.9789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr3InP3]
_chemical_formula_sum '[Sr12 In4 P12]'
_cell_volume [788.6935]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0724 0.2500 0.6048 1
Sr Sr1 4 0.1439 0.7500 0.0035 1
Sr Sr2 4 0.2260 0.7500 0.2930 1
In In3 4 0.0526 0.2500 0.2019 1
P P4 4 0.0470 0.2500 0.8556 1
P P5 4 0.0959 0.2500 0.3851 1
P P6 4 0.2414 0.2500 0.1277 1
] | 0.812 | 0.0 | 0.2785 | 0.0 |
MP | Cs3TlO3 | data_[Cs12Tl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1564]
_cell_length_b [12.6991]
_cell_length_c [7.5344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3TlO3]
_chemical_formula_sum '[Cs12 Tl4 O12]'
_cell_volume [763.8464]
_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 0.1963 0.0000 1
Cs Cs1 4 0.0000 0.2568 0.5000 1
Cs Cs2 4 0.1333 0.5000 0.8437 1
Tl Tl3 4 0.1789 0.0000 0.6506 1
O O4 8 0.1968 0.3575 0.2269 1
O O5 4 0.0977 0.0000 0.3434 1
] | 1.538 | 0.011 | 0.3988 | 0.0164 |
MP | YHgB | data_[Y4Hg4B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Hg 2.0000 1.5000 1.2450
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1386]
_cell_length_b [6.1386]
_cell_length_c [6.1386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [YHgB]
_chemical_formula_sum '[Y4 Hg4 B4]'
_cell_volume [231.3139]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.0000 0.5000 1
Hg Hg1 4 0.0000 0.0000 0.0000 1
B B2 4 0.2500 0.2500 0.2500 1
] | 0.356 | 0.468 | 0.1631 | 0.2831 |
MP | Re3Se4Cl | data_[Re6Se8Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7008]
_cell_length_b [6.7486]
_cell_length_c [9.2152]
_cell_angle_alpha [77.0701]
_cell_angle_beta [70.7896]
_cell_angle_gamma [86.2015]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Re3Se4Cl]
_chemical_formula_sum '[Re6 Se8 Cl2]'
_cell_volume [383.5266]
_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
[
Re Re0 2 0.1059 0.2460 0.4646 1
Re Re1 2 0.1532 0.6262 0.2895 1
Re Re2 2 0.2286 0.5387 0.5654 1
Se Se3 2 0.0320 0.3370 0.2039 1
Se Se4 2 0.1764 0.1771 0.7256 1
Se Se5 2 0.2807 0.8975 0.3954 1
Se Se6 2 0.4713 0.4050 0.3158 1
Cl Cl7 2 0.3420 0.7819 0.0270 1
] | 1.164 | 0.0 | 0.3432 | 0.0 |
MP | Li2Cr3CuO8 | data_[Li8Cr12Cu4O32]
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
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.3148]
_cell_length_b [8.3580]
_cell_length_c [8.3473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2Cr3CuO8]
_chemical_formula_sum '[Li8 Cr12 Cu4 O32]'
_cell_volume [580.0957]
_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 2 0.0021 0.2512 0.2509 1
Li Li1 2 0.2480 0.4990 0.0035 1
Li Li2 2 0.2529 0.0011 0.5011 1
Li Li3 2 0.4978 0.2489 0.7467 1
Cr Cr4 2 0.1207 0.3760 0.6256 1
Cr Cr5 2 0.1214 0.6258 0.3768 1
Cr Cr6 2 0.1254 0.8770 0.1284 1
Cr Cr7 2 0.3714 0.8743 0.8747 1
Cr Cr8 2 0.3729 0.6270 0.6248 1
Cr Cr9 2 0.3760 0.1238 0.1214 1
Cu Cu10 2 0.1264 0.1249 0.8751 1
Cu Cu11 2 0.3755 0.3744 0.3747 1
O O12 2 0.1063 0.1424 0.6289 1
O O13 2 0.1085 0.8632 0.3706 1
O O14 2 0.1154 0.3664 0.8546 1
O O15 2 0.1202 0.6374 0.1490 1
O O16 2 0.1313 0.3907 0.3967 1
O O17 2 0.1385 0.6156 0.6123 1
O O18 2 0.1410 0.1139 0.1171 1
O O19 2 0.1452 0.8809 0.8919 1
O O20 2 0.3523 0.3878 0.6178 1
O O21 2 0.3556 0.6154 0.3849 1
O O22 2 0.3645 0.8859 0.1119 1
O O23 2 0.3733 0.1035 0.8852 1
O O24 2 0.3835 0.6415 0.8644 1
O O25 2 0.3841 0.8627 0.6392 1
O O26 2 0.3958 0.3644 0.1341 1
O O27 2 0.3989 0.1284 0.3609 1
] | 0.549 | 0.061 | 0.2179 | 0.0635 |
MP | Li3Bi(PO4)2 | data_[Li6Bi2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7575]
_cell_length_b [5.3484]
_cell_length_c [9.5247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1002]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3Bi(PO4)2]
_chemical_formula_sum '[Li6 Bi2 P4 O16]'
_cell_volume [342.2934]
_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 0.2609 0.7500 0.5368 1
Li Li1 2 0.3036 0.2500 0.0475 1
Li Li2 2 0.4699 0.2500 0.7706 1
Bi Bi3 2 0.0123 0.2500 0.7661 1
P P4 2 0.2145 0.7500 0.9483 1
P P5 2 0.2688 0.2500 0.4432 1
O O6 4 0.1502 0.0082 0.3939 1
O O7 4 0.3031 0.5090 0.8878 1
O O8 2 0.0156 0.2500 0.0832 1
O O9 2 0.2740 0.2500 0.6084 1
O O10 2 0.2767 0.7500 0.1130 1
O O11 2 0.4735 0.2500 0.3904 1
] | 3.963 | 0.1 | 0.6155 | 0.0929 |
MP | Be5Pt | data_[Be20Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.9772]
_cell_length_b [5.9772]
_cell_length_c [5.9772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Be5Pt]
_chemical_formula_sum '[Be20 Pt4]'
_cell_volume [213.5517]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 16 0.1245 0.1245 0.3755 1
Be Be1 4 0.2500 0.2500 0.7500 1
Pt Pt2 4 0.0000 0.0000 0.0000 1
] | 0.095 | 0.0 | 0.0619 | 0.0 |
MP | LaMg2NiH7 | data_[La8Mg16Ni8H56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.8693]
_cell_length_b [4.6748]
_cell_length_c [16.0152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaMg2NiH7]
_chemical_formula_sum '[La8 Mg16 Ni8 H56]'
_cell_volume [852.3230]
_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 0.2197 0.2325 0.7127 1
La La1 4 0.2809 0.2413 0.4929 1
Mg Mg2 4 0.0934 0.7412 0.5031 1
Mg Mg3 4 0.1001 0.7469 0.3117 1
Mg Mg4 4 0.4005 0.7394 0.7094 1
Mg Mg5 4 0.4071 0.7362 0.4082 1
Ni Ni6 4 0.0046 0.2219 0.3910 1
Ni Ni7 4 0.4952 0.2249 0.3868 1
H H8 4 0.0150 0.0994 0.6470 1
H H9 4 0.0437 0.1312 0.8261 1
H H10 4 0.1055 0.2262 0.0071 1
H H11 4 0.1222 0.6972 0.6405 1
H H12 4 0.2014 0.7307 0.4623 1
H H13 4 0.2109 0.0324 0.3377 1
H H14 4 0.2383 0.5057 0.3506 1
H H15 4 0.2654 0.5134 0.1132 1
H H16 4 0.2840 0.0381 0.1247 1
H H17 4 0.2995 0.7379 0.7600 1
H H18 4 0.3767 0.7174 0.5188 1
H H19 4 0.3954 0.2271 0.4065 1
H H20 4 0.4420 0.1317 0.7799 1
H H21 4 0.4804 0.0925 0.6343 1
] | 0.951 | 0.005 | 0.3058 | 0.0088 |
MP | BaNb2Bi2O9 | data_[Ba4Nb8Bi8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [25.4706]
_cell_length_b [5.7237]
_cell_length_c [5.7603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaNb2Bi2O9]
_chemical_formula_sum '[Ba4 Nb8 Bi8 O36]'
_cell_volume [839.7582]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2483 0.9648 1
Nb Nb1 8 0.0854 0.2517 0.4771 1
Bi Bi2 8 0.2014 0.2765 0.0728 1
O O3 8 0.0752 0.4967 0.7009 1
O O4 8 0.0831 0.0025 0.1971 1
O O5 8 0.1590 0.2944 0.4335 1
O O6 8 0.2485 0.0147 0.2685 1
O O7 4 0.0000 0.2351 0.4474 1
] | 2.215 | 0.008 | 0.4779 | 0.0128 |
MP | Li6Mg(Ni6O13)2 | data_[Li6Mg1Ni12O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4863]
_cell_length_b [7.6827]
_cell_length_c [8.1284]
_cell_angle_alpha [78.0677]
_cell_angle_beta [75.3577]
_cell_angle_gamma [86.6171]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6Mg(Ni6O13)2]
_chemical_formula_sum '[Li6 Mg1 Ni12 O26]'
_cell_volume [442.5337]
_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 0.3960 0.9334 0.4373 1
Li Li1 1 0.4356 0.3157 0.8120 1
Li Li2 1 0.5311 0.6857 0.1775 1
Li Li3 1 0.8543 0.2497 0.7466 1
Li Li4 1 0.9458 0.6121 0.1096 1
Li Li5 1 0.9761 0.9925 0.4941 1
Mg Mg6 1 0.0047 0.0012 0.0017 1
Ni Ni7 1 0.0767 0.3848 0.3817 1
Ni Ni8 1 0.1529 0.7727 0.7683 1
Ni Ni9 1 0.2341 0.1522 0.1553 1
Ni Ni10 1 0.3032 0.5441 0.5377 1
Ni Ni11 1 0.3872 0.9215 0.9214 1
Ni Ni12 1 0.4619 0.3071 0.3094 1
Ni Ni13 1 0.5371 0.6938 0.6900 1
Ni Ni14 1 0.6177 0.0691 0.0803 1
Ni Ni15 1 0.6918 0.4612 0.4616 1
Ni Ni16 1 0.7710 0.8438 0.8432 1
Ni Ni17 1 0.8467 0.2316 0.2322 1
Ni Ni18 1 0.9215 0.6131 0.6149 1
O O19 1 0.0030 0.0372 0.2398 1
O O20 1 0.0568 0.3692 0.1619 1
O O21 1 0.0793 0.4120 0.6067 1
O O22 1 0.1526 0.7511 0.5417 1
O O23 1 0.1722 0.7863 0.9879 1
O O24 1 0.2399 0.1797 0.3812 1
O O25 1 0.2492 0.1290 0.9279 1
O O26 1 0.3034 0.5656 0.7612 1
O O27 1 0.3074 0.5113 0.3109 1
O O28 1 0.3673 0.9086 0.6981 1
O O29 1 0.4057 0.9278 0.1489 1
O O30 1 0.4580 0.3416 0.5360 1
O O31 1 0.4635 0.2723 0.0849 1
O O32 1 0.5141 0.6819 0.4668 1
O O33 1 0.5452 0.7188 0.9128 1
O O34 1 0.6149 0.0517 0.8526 1
O O35 1 0.6170 0.1016 0.3056 1
O O36 1 0.6825 0.4372 0.2374 1
O O37 1 0.6980 0.4688 0.6854 1
O O38 1 0.7631 0.8587 0.0720 1
O O39 1 0.7727 0.8164 0.6187 1
O O40 1 0.8282 0.2103 0.0103 1
O O41 1 0.8683 0.2452 0.4563 1
O O42 1 0.9220 0.5806 0.3742 1
O O43 1 0.9290 0.6487 0.8549 1
O O44 1 0.9903 0.9713 0.7582 1
] | 0.669 | 0.06 | 0.2472 | 0.0626 |
MP | AgSbS2 | data_[Ag8Sb8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Cc]
_cell_length_a [13.0530]
_cell_length_b [4.5568]
_cell_length_c [13.3034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1614]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [AgSbS2]
_chemical_formula_sum '[Ag8 Sb8 S16]'
_cell_volume [783.2643]
_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
[
Ag Ag0 4 0.4932 0.0110 0.0042 1
Ag Ag1 4 0.4960 0.4928 0.7543 1
Sb Sb2 4 0.2394 0.4712 0.8816 1
Sb Sb3 4 0.2510 0.0325 0.1346 1
S S4 4 0.1049 0.1777 0.4212 1
S S5 4 0.1420 0.3527 0.7060 1
S S6 4 0.3514 0.1529 0.3084 1
S S7 4 0.3863 0.3085 0.5898 1
] | 1.313 | 0.001 | 0.3667 | 0.0024 |
MP | Ti3P4(NO8)2 | data_[Ti6P8N4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0779]
_cell_length_b [17.8435]
_cell_length_c [8.7938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5902]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ti3P4(NO8)2]
_chemical_formula_sum '[Ti6 P8 N4 O32]'
_cell_volume [795.2167]
_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 0.0689 0.3064 0.0666 1
Ti Ti1 2 0.2356 0.9984 0.7515 1
Ti Ti2 2 0.4518 0.6912 0.4399 1
P P3 2 0.0425 0.0878 0.4203 1
P P4 2 0.0726 0.1748 0.8129 1
P P5 2 0.3848 0.8220 0.6855 1
P P6 2 0.4533 0.9095 0.0712 1
N N7 2 0.0600 0.3709 0.6171 1
N N8 2 0.4173 0.6252 0.9126 1
O O9 2 0.0130 0.0534 0.2683 1
O O10 2 0.0904 0.2140 0.9721 1
O O11 2 0.1122 0.0885 0.8392 1
O O12 2 0.1151 0.0311 0.5601 1
O O13 2 0.1194 0.7978 0.7454 1
O O14 2 0.2028 0.6906 0.2595 1
O O15 2 0.2135 0.6289 0.5299 1
O O16 2 0.2430 0.8464 0.0250 1
O O17 2 0.2679 0.3783 0.9696 1
O O18 2 0.2710 0.1473 0.4437 1
O O19 2 0.2979 0.2035 0.7214 1
O O20 2 0.3701 0.9090 0.6636 1
O O21 2 0.3765 0.2986 0.2122 1
O O22 2 0.3860 0.9711 0.9398 1
O O23 2 0.4112 0.7850 0.5261 1
O O24 2 0.4467 0.9369 0.2284 1
] | 0.265 | 0.599 | 0.1326 | 0.3325 |
MP | FePSe3 | data_[Fe6P6Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.1662]
_cell_length_b [6.1662]
_cell_length_c [19.0382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [FePSe3]
_chemical_formula_sum '[Fe6 P6 Se18]'
_cell_volume [626.8895]
_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
[
Fe Fe0 6 0.0000 0.0000 0.1645 1
P P1 6 0.0000 0.0000 0.4430 1
Se Se2 18 0.0058 0.3793 0.4251 1
] | 0.002 | 0.111 | 0.0029 | 0.1005 |
MP | Fe3C | data_[Fe12C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.2666]
_cell_length_b [20.5229]
_cell_length_c [11.8737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Fe3C]
_chemical_formula_sum '[Fe12 C4]'
_cell_volume [3476.5151]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.1691 0.0649 0.3385 1
Fe Fe1 4 0.0257 0.2500 0.8458 1
C C2 4 0.0045 0.2500 0.9754 1
] | 0.159 | 4.326 | 0.0913 | 0.9189 |
MP | Zr3Ti2(PbO3)5 | data_[Zr6Ti4Pb10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [17.4525]
_cell_length_b [5.8419]
_cell_length_c [7.3010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5781]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zr3Ti2(PbO3)5]
_chemical_formula_sum '[Zr6 Ti4 Pb10 O30]'
_cell_volume [717.0263]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.0014 0.0000 0.9722 1
Zr Zr1 2 0.2987 0.5000 0.1697 1
Zr Zr2 2 0.4013 0.0000 0.5716 1
Ti Ti3 2 0.0974 0.5000 0.3622 1
Ti Ti4 2 0.1981 0.0000 0.7613 1
Pb Pb5 2 0.0065 0.0000 0.4371 1
Pb Pb6 2 0.1063 0.5000 0.8228 1
Pb Pb7 2 0.2006 0.0000 0.2203 1
Pb Pb8 2 0.2916 0.5000 0.6252 1
Pb Pb9 2 0.3925 0.0000 0.0218 1
O O10 4 0.0534 0.2487 0.2145 1
O O11 4 0.1512 0.2501 0.6061 1
O O12 4 0.2469 0.2370 0.9926 1
O O13 4 0.3441 0.2591 0.4014 1
O O14 4 0.4472 0.2378 0.8052 1
O O15 2 0.0088 0.5000 0.5032 1
O O16 2 0.1063 0.0000 0.8981 1
O O17 2 0.1980 0.5000 0.3116 1
O O18 2 0.2992 0.0000 0.7103 1
O O19 2 0.4077 0.5000 0.1158 1
] | 2.739 | 0.032 | 0.5268 | 0.0383 |
MP | LiFeSiO4 | data_[Li8Fe8Si8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.8031]
_cell_length_b [7.5174]
_cell_length_c [15.9306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [LiFeSiO4]
_chemical_formula_sum '[Li8 Fe8 Si8 O32]'
_cell_volume [694.9601]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0907 0.2478 0.7676 1
Fe Fe1 8 0.0917 0.6811 0.5341 1
Si Si2 8 0.0958 0.5425 0.8844 1
O O3 8 0.0286 0.6539 0.1232 1
O O4 8 0.0681 0.1720 0.5525 1
O O5 8 0.1348 0.6293 0.7948 1
O O6 8 0.1584 0.0178 0.9406 1
] | 1.83 | 0.093 | 0.4357 | 0.0879 |
MP | Mg48Si34H62O147 | data_[Mg48Si34H62O147]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.3680]
_cell_length_b [9.3432]
_cell_length_c [43.9405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Mg48Si34H62O147]
_chemical_formula_sum '[Mg48 Si34 H62 O147]'
_cell_volume [3024.0550]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.7774 0.3342 0.2208 1
Mg Mg1 2 0.7809 0.1657 0.2831 1
Mg Mg2 2 0.7810 0.1656 0.1583 1
Mg Mg3 2 0.7948 0.3346 0.3453 1
Mg Mg4 2 0.7978 0.3342 0.0959 1
Mg Mg5 2 0.8243 0.1661 0.4075 1
Mg Mg6 2 0.8287 0.1664 0.0329 1
Mg Mg7 2 0.8621 0.3357 0.4704 1
Mg Mg8 2 0.8823 0.3345 0.9699 1
Mg Mg9 2 0.9001 0.1662 0.5333 1
Mg Mg10 2 0.9195 0.1660 0.9070 1
Mg Mg11 2 0.9299 0.3346 0.5956 1
Mg Mg12 2 0.9420 0.3343 0.8446 1
Mg Mg13 2 0.9460 0.1656 0.6578 1
Mg Mg14 2 0.9529 0.1658 0.7822 1
Mg Mg15 2 0.9532 0.3343 0.7200 1
Mg Mg16 1 0.7751 0.0000 0.2212 1
Mg Mg17 1 0.7790 0.5000 0.1588 1
Mg Mg18 1 0.7812 0.5000 0.2834 1
Mg Mg19 1 0.7930 0.0000 0.0961 1
Mg Mg20 1 0.7962 0.0000 0.3457 1
Mg Mg21 1 0.8248 0.5000 0.4081 1
Mg Mg22 1 0.8318 0.5000 0.0336 1
Mg Mg23 1 0.8614 0.0000 0.4704 1
Mg Mg24 1 0.8826 0.0000 0.9694 1
Mg Mg25 1 0.8996 0.5000 0.5328 1
Mg Mg26 1 0.9244 0.5000 0.9066 1
Mg Mg27 1 0.9283 0.0000 0.5952 1
Mg Mg28 1 0.9454 0.5000 0.6574 1
Mg Mg29 1 0.9457 0.0000 0.8442 1
Mg Mg30 1 0.9532 0.0000 0.7196 1
Mg Mg31 1 0.9539 0.5000 0.7818 1
Si Si32 2 0.1571 0.1658 0.2029 1
Si Si33 2 0.1592 0.3342 0.2632 1
Si Si34 2 0.1635 0.3345 0.1429 1
Si Si35 2 0.1696 0.1654 0.3235 1
Si Si36 2 0.1808 0.1646 0.0832 1
Si Si37 2 0.1905 0.3357 0.3832 1
Si Si38 2 0.2230 0.3340 0.0238 1
Si Si39 2 0.2302 0.1642 0.4425 1
Si Si40 2 0.4895 0.1663 0.9781 1
Si Si41 2 0.4935 0.1645 0.4989 1
Si Si42 2 0.5342 0.3354 0.5583 1
Si Si43 2 0.5366 0.3359 0.9187 1
Si Si44 2 0.5558 0.1656 0.6182 1
Si Si45 2 0.5590 0.1651 0.8592 1
Si Si46 2 0.5688 0.3342 0.6785 1
Si Si47 2 0.5711 0.3345 0.7992 1
Si Si48 2 0.5737 0.1658 0.7389 1
H H49 2 0.1489 0.3283 0.5100 1
H H50 2 0.1545 0.1737 0.9520 1
H H51 2 0.1838 0.1701 0.5736 1
H H52 2 0.1925 0.3265 0.8876 1
H H53 2 0.2044 0.3289 0.6368 1
H H54 2 0.2114 0.1735 0.8248 1
H H55 2 0.2151 0.1718 0.6996 1
H H56 2 0.2177 0.3273 0.7621 1
H H57 2 0.5135 0.1735 0.2412 1
H H58 2 0.5152 0.3268 0.1786 1
H H59 2 0.5210 0.3286 0.3038 1
H H60 2 0.5268 0.1736 0.1156 1
H H61 2 0.5404 0.1709 0.3671 1
H H62 2 0.5593 0.3280 0.0513 1
H H63 2 0.5752 0.3287 0.4306 1
H H64 1 0.0614 0.5000 0.2016 1
H H65 1 0.0620 0.0000 0.2629 1
H H66 1 0.0671 0.0000 0.1405 1
H H67 1 0.0730 0.5000 0.3241 1
H H68 1 0.0882 0.5000 0.0798 1
H H69 1 0.0960 0.0000 0.3855 1
H H70 1 0.1104 0.0000 0.0147 1
H H71 1 0.1275 0.5000 0.4485 1
H H72 1 0.1482 0.0000 0.5098 1
H H73 1 0.1614 0.5000 0.9517 1
H H74 1 0.1836 0.5000 0.5718 1
H H75 1 0.1930 0.0000 0.8879 1
H H76 1 0.2044 0.0000 0.6349 1
H H77 1 0.2107 0.5000 0.8241 1
H H78 1 0.2150 0.5000 0.6980 1
H H79 1 0.2175 0.0000 0.7607 1
H H80 1 0.5145 0.5000 0.2425 1
H H81 1 0.5149 0.0000 0.1794 1
H H82 1 0.5213 0.0000 0.3058 1
H H83 1 0.5270 0.5000 0.1158 1
H H84 1 0.5407 0.5000 0.3691 1
H H85 1 0.5526 0.0000 0.0513 1
H H86 1 0.5754 0.0000 0.4309 1
H H87 1 0.5983 0.5000 0.4926 1
H H88 1 0.6004 0.5000 0.9884 1
H H89 1 0.6277 0.0000 0.9236 1
H H90 1 0.6295 0.0000 0.5554 1
H H91 1 0.6524 0.5000 0.6171 1
H H92 1 0.6537 0.5000 0.8620 1
H H93 1 0.6660 0.0000 0.6781 1
H H94 1 0.6689 0.0000 0.8006 1
H H95 1 0.6709 0.5000 0.7391 1
O O96 2 0.0076 0.3280 0.0157 1
O O97 2 0.0145 0.1675 0.4485 1
O O98 2 0.0172 0.3317 0.5104 1
O O99 2 0.0228 0.1686 0.9516 1
O O100 2 0.0519 0.1668 0.5734 1
O O101 2 0.0608 0.3319 0.8879 1
O O102 2 0.0726 0.3328 0.6363 1
O O103 2 0.0796 0.1680 0.8248 1
O O104 2 0.0834 0.1673 0.6991 1
O O105 2 0.0860 0.3325 0.7618 1
O O106 2 0.2412 0.2429 0.2342 1
O O107 2 0.2426 0.2599 0.1747 1
O O108 2 0.2474 0.2558 0.2940 1
O O109 2 0.2537 0.2380 0.1155 1
O O110 2 0.2635 0.2419 0.3539 1
O O111 2 0.2773 0.2622 0.0571 1
O O112 2 0.2895 0.2660 0.4137 1
O O113 2 0.3534 0.2470 0.0009 1
O O114 2 0.3613 0.2223 0.4707 1
O O115 2 0.4352 0.2678 0.5275 1
O O116 2 0.4381 0.2422 0.9452 1
O O117 2 0.4617 0.2392 0.5873 1
O O118 2 0.4665 0.2604 0.8865 1
O O119 2 0.4794 0.2593 0.6473 1
O O120 2 0.4833 0.2395 0.8271 1
O O121 2 0.4886 0.2409 0.7074 1
O O122 2 0.4899 0.2598 0.7674 1
O O123 2 0.6452 0.1678 0.2415 1
O O124 2 0.6470 0.3323 0.1785 1
O O125 2 0.6529 0.3329 0.3043 1
O O126 2 0.6585 0.1679 0.1153 1
O O127 2 0.6723 0.1669 0.3674 1
O O128 2 0.6910 0.3327 0.0516 1
O O129 2 0.7034 0.1729 0.9874 1
O O130 2 0.7070 0.3319 0.4304 1
O O131 2 0.7087 0.1676 0.4925 1
O O132 2 0.7517 0.3335 0.5557 1
O O133 2 0.7535 0.3359 0.9241 1
O O134 2 0.7739 0.1662 0.6170 1
O O135 2 0.7769 0.1656 0.8628 1
O O136 2 0.7872 0.3339 0.6784 1
O O137 2 0.7894 0.3340 0.8013 1
O O138 2 0.7921 0.1660 0.7399 1
O O139 2 0.9386 0.1658 0.2013 1
O O140 2 0.9407 0.3338 0.2628 1
O O141 2 0.9452 0.3342 0.1398 1
O O142 2 0.9513 0.1663 0.3242 1
O O143 2 0.9633 0.1649 0.0783 1
O O144 2 0.9728 0.3338 0.3854 1
O O145 1 0.0160 0.0000 0.5098 1
O O146 1 0.0297 0.5000 0.9518 1
O O147 1 0.0520 0.5000 0.5730 1
O O148 1 0.0612 0.0000 0.8880 1
O O149 1 0.0727 0.0000 0.6361 1
O O150 1 0.0791 0.5000 0.8247 1
O O151 1 0.0835 0.5000 0.6989 1
O O152 1 0.0860 0.0000 0.7616 1
O O153 1 0.2402 0.0000 0.2014 1
O O154 1 0.2421 0.5000 0.2619 1
O O155 1 0.2466 0.5000 0.1414 1
O O156 1 0.2521 0.0000 0.3217 1
O O157 1 0.2649 0.0000 0.0821 1
O O158 1 0.2720 0.5000 0.3796 1
O O159 1 0.2977 0.5000 0.0245 1
O O160 1 0.2992 0.0000 0.4345 1
O O161 1 0.4188 0.0000 0.9753 1
O O162 1 0.4254 0.0000 0.5072 1
O O163 1 0.4522 0.5000 0.9189 1
O O164 1 0.4539 0.5000 0.5625 1
O O165 1 0.4741 0.0000 0.6210 1
O O166 1 0.4754 0.0000 0.8604 1
O O167 1 0.4866 0.5000 0.6807 1
O O168 1 0.4881 0.5000 0.8008 1
O O169 1 0.4909 0.0000 0.7407 1
O O170 1 0.6460 0.5000 0.2415 1
O O171 1 0.6464 0.0000 0.1786 1
O O172 1 0.6529 0.0000 0.3046 1
O O173 1 0.6587 0.5000 0.1153 1
O O174 1 0.6724 0.5000 0.3677 1
O O175 1 0.6843 0.0000 0.0511 1
O O176 1 0.7077 0.0000 0.4309 1
O O177 1 0.7297 0.5000 0.4932 1
O O178 1 0.7321 0.5000 0.9885 1
O O179 1 0.7589 0.0000 0.9257 1
O O180 1 0.7609 0.0000 0.5550 1
O O181 1 0.7837 0.5000 0.6169 1
O O182 1 0.7852 0.5000 0.8634 1
O O183 1 0.7973 0.0000 0.6784 1
O O184 1 0.8003 0.0000 0.8017 1
O O185 1 0.8022 0.5000 0.7400 1
O O186 1 0.9300 0.5000 0.2009 1
O O187 1 0.9306 0.0000 0.2627 1
O O188 1 0.9356 0.0000 0.1391 1
O O189 1 0.9416 0.5000 0.3242 1
O O190 1 0.9573 0.5000 0.0772 1
O O191 1 0.9645 0.0000 0.3859 1
O O192 1 0.9787 0.0000 0.0142 1
O O193 1 0.9959 0.5000 0.4476 1
] | 4.287 | 0.0 | 0.6348 | 0.0 |
MP | NbInO4 | data_[Nb2In2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [4.9208]
_cell_length_b [5.8969]
_cell_length_c [5.2235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9035]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NbInO4]
_chemical_formula_sum '[Nb2 In2 O8]'
_cell_volume [151.5547]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0000 0.1782 0.2500 1
In In1 2 0.5000 0.3191 0.7500 1
O O2 4 0.2144 0.1030 0.9373 1
O O3 4 0.2603 0.3808 0.4018 1
] | 3.028 | 0.0 | 0.5504 | 0.0 |
MP | KInBP2HO9 | data_[K2In2B2P4H2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
B 2.0400 0.8500 0.4100
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 [5.3519]
_cell_length_b [8.3616]
_cell_length_c [8.5359]
_cell_angle_alpha [88.2221]
_cell_angle_beta [79.6389]
_cell_angle_gamma [87.2983]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KInBP2HO9]
_chemical_formula_sum '[K2 In2 B2 P4 H2 O18]'
_cell_volume [375.2422]
_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 0.2808 0.1729 0.8830 1
In In1 2 0.2751 0.6927 0.8007 1
B B2 2 0.1035 0.7670 0.4427 1
P P3 2 0.1944 0.0768 0.3034 1
P P4 2 0.2175 0.5674 0.1886 1
H H5 2 0.3838 0.6067 0.4826 1
O O6 2 0.0282 0.9104 0.7889 1
O O7 2 0.0356 0.6497 0.3338 1
O O8 2 0.0860 0.4217 0.1443 1
O O9 2 0.1348 0.1753 0.4598 1
O O10 2 0.2492 0.8972 0.3501 1
O O11 2 0.2591 0.6960 0.0532 1
O O12 2 0.2741 0.6873 0.5440 1
O O13 2 0.4425 0.1298 0.2017 1
O O14 2 0.4756 0.5215 0.2419 1
] | 4.115 | 0.0 | 0.6247 | 0.0 |
MP | LiZr2(PO4)3 | data_[Li2Zr4P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.8365]
_cell_length_b [8.8900]
_cell_length_c [9.1607]
_cell_angle_alpha [91.1685]
_cell_angle_beta [118.7899]
_cell_angle_gamma [118.8455]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiZr2(PO4)3]
_chemical_formula_sum '[Li2 Zr4 P6 O24]'
_cell_volume [521.6322]
_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 0.3482 0.3175 0.5731 1
Zr Zr1 2 0.2037 0.3569 0.0685 1
Zr Zr2 2 0.2140 0.8577 0.5766 1
P P3 2 0.0151 0.0460 0.2589 1
P P4 2 0.2789 0.5208 0.7431 1
P P5 2 0.2878 0.7528 0.2461 1
O O6 2 0.0795 0.1133 0.8970 1
O O7 2 0.0907 0.6902 0.0630 1
O O8 2 0.1212 0.3339 0.5923 1
O O9 2 0.1547 0.2321 0.2495 1
O O10 2 0.1631 0.9616 0.7422 1
O O11 2 0.1653 0.0427 0.4393 1
O O12 2 0.2283 0.6618 0.6892 1
O O13 2 0.2444 0.7654 0.3880 1
O O14 2 0.2820 0.4982 0.9103 1
O O15 2 0.3495 0.6135 0.2563 1
O O16 2 0.4712 0.9378 0.2766 1
O O17 2 0.4906 0.5813 0.7726 1
] | 4.431 | 0.008 | 0.643 | 0.0128 |
MP | K2Te2W3O5 | data_[K8Te8W12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5884]
_cell_length_b [6.9194]
_cell_length_c [18.6368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5001]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Te2W3O5]
_chemical_formula_sum '[K8 Te8 W12 O20]'
_cell_volume [1098.0438]
_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 0.1507 0.1899 0.2601 1
K K1 4 0.3702 0.5085 0.5813 1
Te Te2 4 0.0534 0.5710 0.4094 1
Te Te3 4 0.3257 0.0959 0.4565 1
W W4 4 0.0986 0.5642 0.1130 1
W W5 4 0.2752 0.6938 0.3148 1
W W6 4 0.4531 0.0120 0.7056 1
O O7 4 0.0831 0.6304 0.6394 1
O O8 4 0.1287 0.2455 0.6090 1
O O9 4 0.2716 0.1609 0.9109 1
O O10 4 0.3538 0.5268 0.8620 1
O O11 4 0.4702 0.6895 0.0073 1
] | 0.035 | 1.445 | 0.0285 | 0.5567 |
MP | Li6V3Ni(PO4)6 | data_[Li6V3Ni1P6O24]
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
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5082]
_cell_length_b [8.5291]
_cell_length_c [8.5663]
_cell_angle_alpha [62.0699]
_cell_angle_beta [62.0533]
_cell_angle_gamma [62.3136]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6V3Ni(PO4)6]
_chemical_formula_sum '[Li6 V3 Ni1 P6 O24]'
_cell_volume [460.6271]
_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 0.1520 0.7909 0.3310 1
Li Li1 1 0.2362 0.6524 0.8585 1
Li Li2 1 0.3306 0.1490 0.7949 1
Li Li3 1 0.5195 0.5046 0.4853 1
Li Li4 1 0.7904 0.3366 0.1474 1
Li Li5 1 0.9823 0.0126 0.0015 1
V V6 1 0.3567 0.3554 0.3535 1
V V7 1 0.6419 0.6456 0.6364 1
V V8 1 0.8594 0.8629 0.8575 1
Ni Ni9 1 0.1454 0.1468 0.1493 1
P P10 1 0.0431 0.4622 0.7494 1
P P11 1 0.2505 0.9492 0.5454 1
P P12 1 0.4561 0.7502 0.0353 1
P P13 1 0.5499 0.2512 0.9464 1
P P14 1 0.7490 0.0405 0.4580 1
P P15 1 0.9497 0.5475 0.2504 1
O O16 1 0.0305 0.6183 0.8020 1
O O17 1 0.0355 0.2773 0.9161 1
O O18 1 0.0981 0.9306 0.7413 1
O O19 1 0.1128 0.5017 0.3141 1
O O20 1 0.1933 0.9683 0.3913 1
O O21 1 0.2400 0.4180 0.6008 1
O O22 1 0.2722 0.9194 0.0409 1
O O23 1 0.3149 0.1084 0.5028 1
O O24 1 0.3874 0.2019 0.9674 1
O O25 1 0.4057 0.7509 0.5773 1
O O26 1 0.4203 0.6025 0.2354 1
O O27 1 0.4826 0.6821 0.8823 1
O O28 1 0.5089 0.3140 0.1066 1
O O29 1 0.5728 0.4160 0.7557 1
O O30 1 0.6018 0.2402 0.4184 1
O O31 1 0.6276 0.7926 0.9959 1
O O32 1 0.6699 0.8847 0.5104 1
O O33 1 0.7382 0.0910 0.9348 1
O O34 1 0.7562 0.5818 0.4065 1
O O35 1 0.8035 0.0077 0.6176 1
O O36 1 0.8793 0.5259 0.6796 1
O O37 1 0.9137 0.0383 0.2712 1
O O38 1 0.9567 0.7304 0.0829 1
O O39 1 0.9651 0.3894 0.1997 1
] | 0.932 | 0.043 | 0.3022 | 0.0483 |
MP | NaCa3C2O7F3 | data_[Na3Ca9C6O21F9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [6.7697]
_cell_length_b [6.7697]
_cell_length_c [15.3348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [NaCa3C2O7F3]
_chemical_formula_sum '[Na3 Ca9 C6 O21 F9]'
_cell_volume [608.6128]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.2760 0.8333 1
Ca Ca1 6 0.0016 0.6333 0.6707 1
Ca Ca2 3 0.0000 0.6195 0.3333 1
C C3 6 0.2428 0.6764 0.4986 1
O O4 6 0.0764 0.7172 0.4977 1
O O5 6 0.3173 0.6449 0.5729 1
O O6 6 0.3294 0.6642 0.7593 1
O O7 3 0.0000 0.7690 0.8333 1
F F8 6 0.0043 0.2731 0.9820 1
F F9 3 0.0000 0.2777 0.3333 1
] | 0.028 | 0.143 | 0.0239 | 0.1217 |
MP | CoNiH24(SO10)2 | data_[Co4Ni4H96S8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
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 [C2/c]
_cell_length_a [10.1064]
_cell_length_b [7.2136]
_cell_length_c [24.6005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2299]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoNiH24(SO10)2]
_chemical_formula_sum '[Co4 Ni4 H96 S8 O80]'
_cell_volume [1764.9548]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.0000 0.0000 1
Ni Ni1 4 0.0000 0.0511 0.7500 1
H H2 8 0.0135 0.2852 0.9320 1
H H3 8 0.0340 0.3264 0.0560 1
H H4 8 0.0686 0.2615 0.2014 1
H H5 8 0.0724 0.6403 0.2006 1
H H6 8 0.1270 0.1887 0.5905 1
H H7 8 0.1597 0.1947 0.0774 1
H H8 8 0.1600 0.0608 0.3439 1
H H9 8 0.1624 0.1624 0.8424 1
H H10 8 0.1644 0.1000 0.1895 1
H H11 8 0.2047 0.1382 0.4499 1
H H12 8 0.2060 0.7232 0.2371 1
H H13 8 0.2231 0.4755 0.4967 1
S S14 8 0.1293 0.4525 0.3761 1
O O15 8 0.0143 0.4445 0.3292 1
O O16 8 0.0351 0.1651 0.5701 1
O O17 8 0.0809 0.4957 0.4290 1
O O18 8 0.0940 0.2313 0.0444 1
O O19 8 0.1157 0.2445 0.7171 1
O O20 8 0.1200 0.1519 0.2189 1
O O21 8 0.1484 0.0495 0.8196 1
O O22 8 0.1905 0.0544 0.4798 1
O O23 8 0.2002 0.2694 0.3828 1
O O24 8 0.2247 0.3985 0.8655 1
] | 3.22 | 0.008 | 0.5651 | 0.0128 |
MP | Cs2Li2TiO4 | data_[Cs4Li4Ti2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8482]
_cell_length_b [5.9666]
_cell_length_c [9.6053]
_cell_angle_alpha [83.8542]
_cell_angle_beta [74.5230]
_cell_angle_gamma [86.1898]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2Li2TiO4]
_chemical_formula_sum '[Cs4 Li4 Ti2 O8]'
_cell_volume [320.9037]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.2174 0.2709 0.9891 1
Cs Cs1 2 0.4715 0.8559 0.7131 1
Li Li2 2 0.0719 0.8173 0.5579 1
Li Li3 2 0.3074 0.4145 0.5761 1
Ti Ti4 2 0.1375 0.6816 0.2914 1
O O5 2 0.0222 0.5730 0.7099 1
O O6 2 0.1000 0.1369 0.5974 1
O O7 2 0.2591 0.7970 0.1064 1
O O8 2 0.3649 0.6384 0.3977 1
] | 3.955 | 0.0 | 0.615 | 0.0 |
MP | LaH6S3(NO3)3 | data_[La2H12S6N6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
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 [P1]
_cell_length_a [6.0794]
_cell_length_b [9.8683]
_cell_length_c [9.8737]
_cell_angle_alpha [60.0940]
_cell_angle_beta [89.3700]
_cell_angle_gamma [89.7236]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaH6S3(NO3)3]
_chemical_formula_sum '[La2 H12 S6 N6 O18]'
_cell_volume [513.4443]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.2510 0.3331 0.3333 1
La La1 1 0.7508 0.6669 0.6667 1
H H2 1 0.1263 0.8880 0.9108 1
H H3 1 0.1271 0.9069 0.2026 1
H H4 1 0.2315 0.3296 0.7328 1
H H5 1 0.2696 0.7335 0.9369 1
H H6 1 0.2697 0.9376 0.3271 1
H H7 1 0.3704 0.2003 0.8871 1
H H8 1 0.6247 0.7984 0.1071 1
H H9 1 0.6312 0.1033 0.0980 1
H H10 1 0.7263 0.0616 0.6777 1
H H11 1 0.7689 0.6748 0.2627 1
H H12 1 0.7754 0.2624 0.0617 1
H H13 1 0.8673 0.0990 0.8006 1
S S14 1 0.2486 0.9135 0.6846 1
S S15 1 0.2500 0.4013 0.9135 1
S S16 1 0.2522 0.6845 0.4015 1
S S17 1 0.7488 0.3174 0.5974 1
S S18 1 0.7508 0.0855 0.3169 1
S S19 1 0.7513 0.5983 0.0851 1
N N20 1 0.2364 0.2722 0.8526 1
N N21 1 0.2616 0.8533 0.8741 1
N N22 1 0.2647 0.8742 0.2704 1
N N23 1 0.7339 0.1293 0.7295 1
N N24 1 0.7628 0.7300 0.1431 1
N N25 1 0.7660 0.1429 0.1284 1
O O26 1 0.0492 0.8542 0.6484 1
O O27 1 0.0499 0.6488 0.4964 1
O O28 1 0.0506 0.4952 0.8531 1
O O29 1 0.2444 0.0848 0.6104 1
O O30 1 0.2524 0.6090 0.3055 1
O O31 1 0.2528 0.3046 0.0846 1
O O32 1 0.4490 0.8522 0.6519 1
O O33 1 0.4497 0.6532 0.4952 1
O O34 1 0.4504 0.4971 0.8536 1
O O35 1 0.5482 0.1438 0.3536 1
O O36 1 0.5500 0.5031 0.1453 1
O O37 1 0.5511 0.3482 0.5028 1
O O38 1 0.7478 0.3936 0.6922 1
O O39 1 0.7506 0.9149 0.3920 1
O O40 1 0.7515 0.6930 0.9147 1
O O41 1 0.9487 0.1500 0.3473 1
O O42 1 0.9503 0.5039 0.1482 1
O O43 1 0.9513 0.3525 0.5026 1
] | 4.215 | 0.093 | 0.6307 | 0.0879 |
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