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 | Sb(PO3)4 | data_[Sb4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pbcn]
_cell_length_a [13.1432]
_cell_length_b [8.3570]
_cell_length_c [9.6704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Sb(PO3)4]
_chemical_formula_sum '[Sb4 P16 O48]'
_cell_volume [1062.1725]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0000 0.3600 0.7500 1
P P1 8 0.1376 0.1737 0.5025 1
P P2 8 0.1563 0.4653 0.0116 1
O O3 8 0.0640 0.1845 0.6259 1
O O4 8 0.0748 0.4535 0.1229 1
O O5 8 0.1070 0.0910 0.3758 1
O O6 8 0.1331 0.3709 0.8802 1
O O7 8 0.1789 0.3546 0.4712 1
O O8 8 0.2401 0.0987 0.5743 1
] | 0.055 | 0.043 | 0.0406 | 0.0483 |
MP | BaHfF6 | data_[Ba4Hf4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hf 1.3000 1.5500 0.8500
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [7.6990]
_cell_length_b [11.4589]
_cell_length_c [5.6010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [BaHfF6]
_chemical_formula_sum '[Ba4 Hf4 F24]'
_cell_volume [494.1328]
_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 0.2500 0.5544 1
Hf Hf1 4 0.2500 0.0000 0.0000 1
F F2 16 0.1933 0.1240 0.2476 1
F F3 8 0.0000 0.0699 0.8522 1
] | 7.123 | 0.0 | 0.7627 | 0.0 |
MP | K3WS3ClO | data_[K12W4S12Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [12.7334]
_cell_length_b [6.4355]
_cell_length_c [12.5844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [K3WS3ClO]
_chemical_formula_sum '[K12 W4 S12 Cl4 O4]'
_cell_volume [1031.2346]
_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 0.0196 0.5847 0.4990 1
K K1 4 0.2036 0.9614 0.0017 1
K K2 4 0.2355 0.3973 0.7599 1
W W3 4 0.0056 0.9972 0.2504 1
S S4 4 0.0051 0.6574 0.7690 1
S S5 4 0.0488 0.0866 0.5867 1
S S6 4 0.1734 0.8990 0.2702 1
Cl Cl7 4 0.2320 0.4747 0.0121 1
O O8 4 0.0748 0.1323 0.8468 1
] | 2.776 | 0.162 | 0.5299 | 0.1336 |
MP | Li4TiO4 | data_[Li32Ti8O32]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [9.2068]
_cell_length_b [9.5416]
_cell_length_c [9.3104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6475]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li4TiO4]
_chemical_formula_sum '[Li32 Ti8 O32]'
_cell_volume [817.8422]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0543 0.3839 0.8181 1
Li Li1 2 0.0929 0.3553 0.4197 1
Li Li2 2 0.0999 0.1297 0.6404 1
Li Li3 2 0.1022 0.0996 0.3615 1
Li Li4 2 0.1302 0.1207 0.1009 1
Li Li5 2 0.3358 0.1332 0.8970 1
Li Li6 2 0.3553 0.1603 0.3185 1
Li Li7 2 0.3573 0.3771 0.5943 1
Li Li8 2 0.3694 0.3999 0.8663 1
Li Li9 2 0.4482 0.3594 0.1184 1
Li Li10 2 0.5970 0.1430 0.8728 1
Li Li11 2 0.6339 0.1112 0.4035 1
Li Li12 2 0.6458 0.3510 0.6793 1
Li Li13 2 0.6480 0.1187 0.1461 1
Li Li14 2 0.7889 0.3977 0.0812 1
Li Li15 2 0.8428 0.1393 0.6088 1
Ti Ti16 2 0.1453 0.3869 0.1195 1
Ti Ti17 2 0.3793 0.1025 0.6159 1
Ti Ti18 2 0.6217 0.3783 0.3805 1
Ti Ti19 2 0.8719 0.1101 0.8938 1
O O20 2 0.0208 0.4763 0.9972 1
O O21 2 0.0690 0.2564 0.2410 1
O O22 2 0.2464 0.4844 0.7266 1
O O23 2 0.2534 0.2045 0.5041 1
O O24 2 0.2550 0.0039 0.7317 1
O O25 2 0.2700 0.2777 0.0122 1
O O26 2 0.4618 0.2326 0.7393 1
O O27 2 0.4861 0.0085 0.9966 1
O O28 2 0.4943 0.4855 0.4904 1
O O29 2 0.5261 0.2415 0.2689 1
O O30 2 0.7185 0.2634 0.5084 1
O O31 2 0.7194 0.4838 0.2556 1
O O32 2 0.7370 0.0195 0.7798 1
O O33 2 0.7462 0.2154 0.9988 1
O O34 2 0.9762 0.2098 0.7651 1
O O35 2 0.9924 0.0092 0.5044 1
] | 3.843 | 0.079 | 0.6079 | 0.0775 |
MP | Li5SbS4 | data_[Li40Sb8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [16.5053]
_cell_length_b [16.5053]
_cell_length_c [5.9339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Li5SbS4]
_chemical_formula_sum '[Li40 Sb8 S32]'
_cell_volume [1616.5394]
_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 16 0.1132 0.3616 0.5627 1
Li Li1 8 0.1281 0.1281 0.5000 1
Li Li2 8 0.2387 0.2387 0.0000 1
Li Li3 4 0.0000 0.5000 0.0898 1
Li Li4 2 0.0000 0.0000 0.0000 1
Li Li5 2 0.0000 0.0000 0.5000 1
Sb Sb6 8 0.0000 0.2318 0.0357 1
S S7 16 0.1337 0.2587 0.2769 1
S S8 8 0.0000 0.1202 0.7285 1
S S9 8 0.0000 0.3804 0.8419 1
] | 0.823 | 0.088 | 0.2807 | 0.0842 |
MP | Ca4Al6SO16 | data_[Ca8Al12S2O32]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [9.1758]
_cell_length_b [9.1758]
_cell_length_c [9.1758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Ca4Al6SO16]
_chemical_formula_sum '[Ca8 Al12 S2 O32]'
_cell_volume [772.5568]
_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 0.1882 0.1882 0.1882 1
Al Al1 12 0.0000 0.2500 0.5000 1
S S2 2 0.0000 0.0000 0.0000 1
O O3 24 0.0710 0.3537 0.6463 1
O O4 8 0.0940 0.0940 0.9060 1
] | 4.668 | 0.029 | 0.656 | 0.0354 |
MP | Ca5P3HO13 | data_[Ca20P12H4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5028]
_cell_length_b [6.9359]
_cell_length_c [18.9932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9903]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca5P3HO13]
_chemical_formula_sum '[Ca20 P12 H4 O52]'
_cell_volume [1084.2467]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1661 0.5003 0.9202 1
Ca Ca1 4 0.1672 0.5019 0.4130 1
Ca Ca2 4 0.2469 0.2465 0.7468 1
Ca Ca3 4 0.2529 0.7436 0.6234 1
Ca Ca4 4 0.4936 0.7435 0.8734 1
P P5 4 0.1019 0.7445 0.7350 1
P P6 4 0.1316 0.2485 0.5509 1
P P7 4 0.4698 0.2451 0.9340 1
H H8 4 0.4999 0.5573 0.7499 1
O O9 4 0.0151 0.2457 0.5860 1
O O10 4 0.0345 0.2323 0.9563 1
O O11 4 0.0877 0.2426 0.3112 1
O O12 4 0.1479 0.5603 0.7049 1
O O13 4 0.1675 0.5790 0.2096 1
O O14 4 0.1719 0.7400 0.8285 1
O O15 4 0.2327 0.0596 0.5710 1
O O16 4 0.2534 0.0812 0.0868 1
O O17 4 0.3434 0.7400 0.5078 1
O O18 4 0.3783 0.2366 0.4829 1
O O19 4 0.4069 0.0584 0.8822 1
O O20 4 0.4215 0.0819 0.3745 1
O O21 4 0.4991 0.6990 0.7498 1
] | 5.213 | 0.0 | 0.6836 | 0.0 |
MP | K2LaNb5O15 | data_[K4La2Nb10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [12.8078]
_cell_length_b [12.8078]
_cell_length_c [3.9772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [K2LaNb5O15]
_chemical_formula_sum '[K4 La2 Nb10 O30]'
_cell_volume [652.4067]
_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 4 0.1711 0.3289 0.5000 1
La La1 2 0.0000 0.0000 0.5000 1
Nb Nb2 8 0.0757 0.7860 0.0000 1
Nb Nb3 2 0.0000 0.5000 0.0000 1
O O4 8 0.0016 0.3429 0.0000 1
O O5 8 0.0610 0.1328 0.0000 1
O O6 8 0.0768 0.8071 0.5000 1
O O7 4 0.2151 0.7151 0.0000 1
O O8 2 0.0000 0.5000 0.5000 1
] | 1.886 | 0.007 | 0.4423 | 0.0115 |
MP | Ba2Ti3Nb4O18 | data_[Ba4Ti6Nb8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1706]
_cell_length_b [10.0750]
_cell_length_c [7.5132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4749]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2Ti3Nb4O18]
_chemical_formula_sum '[Ba4 Ti6 Nb8 O36]'
_cell_volume [716.4240]
_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 0.2047 0.5872 0.5664 1
Ti Ti1 4 0.3758 0.5151 0.0921 1
Ti Ti2 2 0.0000 0.0000 0.5000 1
Nb Nb3 4 0.1029 0.2458 0.3483 1
Nb Nb4 4 0.4852 0.2279 0.9869 1
O O5 4 0.0170 0.0894 0.7443 1
O O6 4 0.0693 0.6613 0.1431 1
O O7 4 0.0986 0.1647 0.1237 1
O O8 4 0.1918 0.0671 0.5222 1
O O9 4 0.2977 0.1751 0.9579 1
O O10 4 0.3213 0.6710 0.9611 1
O O11 4 0.4059 0.5930 0.3398 1
O O12 4 0.4185 0.0835 0.3873 1
O O13 4 0.4915 0.1598 0.7497 1
] | 2.598 | 0.009 | 0.5145 | 0.014 |
MP | CoP4O11 | data_[Co4P16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3258]
_cell_length_b [9.3611]
_cell_length_c [10.7835]
_cell_angle_alpha [109.0034]
_cell_angle_beta [108.7019]
_cell_angle_gamma [90.2853]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoP4O11]
_chemical_formula_sum '[Co4 P16 O44]'
_cell_volume [836.7804]
_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 2 0.2267 0.7675 0.4970 1
Co Co1 2 0.2554 0.2719 0.0208 1
P P2 2 0.0898 0.9468 0.7523 1
P P3 2 0.0982 0.7309 0.9125 1
P P4 2 0.1012 0.4068 0.7639 1
P P5 2 0.2352 0.0776 0.3924 1
P P6 2 0.2621 0.4171 0.5593 1
P P7 2 0.4110 0.5972 0.2800 1
P P8 2 0.4338 0.7477 0.0764 1
P P9 2 0.4438 0.0829 0.2349 1
O O10 2 0.0307 0.2599 0.0362 1
O O11 2 0.0519 0.6833 0.3043 1
O O12 2 0.0851 0.8353 0.6154 1
O O13 2 0.0880 0.0322 0.2566 1
O O14 2 0.0902 0.5878 0.7818 1
O O15 2 0.1370 0.8676 0.8714 1
O O16 2 0.1827 0.0985 0.8212 1
O O17 2 0.1887 0.3631 0.6505 1
O O18 2 0.1929 0.5328 0.5020 1
O O19 2 0.2088 0.4077 0.9005 1
O O20 2 0.2337 0.0101 0.4979 1
O O21 2 0.2524 0.7372 0.0360 1
O O22 2 0.2581 0.2598 0.4405 1
O O23 2 0.2948 0.4623 0.1941 1
O O24 2 0.3207 0.1214 0.1271 1
O O25 2 0.3687 0.0318 0.3346 1
O O26 2 0.3804 0.7297 0.3864 1
O O27 2 0.4127 0.8134 0.6774 1
O O28 2 0.4358 0.4693 0.6469 1
O O29 2 0.4788 0.6585 0.1810 1
O O30 2 0.4952 0.9189 0.1663 1
O O31 2 0.4956 0.6940 0.9613 1
] | 3.15 | 0.006 | 0.5598 | 0.0101 |
MP | Co(BO2)2 | data_[Co4B8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4405]
_cell_length_b [5.6768]
_cell_length_c [4.4563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0677]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Co(BO2)2]
_chemical_formula_sum '[Co4 B8 O16]'
_cell_volume [227.0475]
_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 0.3411 0.2500 1
B B1 8 0.1868 0.1076 0.8758 1
O O2 8 0.1393 0.0865 0.5344 1
O O3 8 0.1451 0.3468 0.9791 1
] | 2.069 | 0.159 | 0.4627 | 0.1317 |
MP | Nb2NiO6 | data_[Nb8Ni4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2029]
_cell_length_b [6.6873]
_cell_length_c [7.4929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7419]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb2NiO6]
_chemical_formula_sum '[Nb8 Ni4 O24]'
_cell_volume [425.2859]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.1551 0.0000 0.6840 1
Nb Nb1 2 0.0000 0.5000 0.0000 1
Nb Nb2 2 0.0000 0.5000 0.5000 1
Ni Ni3 4 0.1582 0.0000 0.1623 1
O O4 8 0.1579 0.3000 0.6589 1
O O5 4 0.0000 0.2090 0.0000 1
O O6 4 0.0664 0.0000 0.3753 1
O O7 4 0.1048 0.5000 0.3007 1
O O8 4 0.2336 0.5000 0.0396 1
] | 1.559 | 0.064 | 0.4016 | 0.0659 |
MP | AlAs3S5Cl4 | data_[Al2As6S10Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6279]
_cell_length_b [10.1933]
_cell_length_c [11.9537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AlAs3S5Cl4]
_chemical_formula_sum '[Al2 As6 S10 Cl8]'
_cell_volume [782.7735]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.4809 0.2500 0.2801 1
As As1 4 0.0518 0.5823 0.3304 1
As As2 2 0.0270 0.7500 0.0519 1
S S3 4 0.0731 0.0709 0.8624 1
S S4 2 0.1175 0.2500 0.6049 1
S S5 2 0.3161 0.7500 0.3253 1
S S6 2 0.3674 0.7500 0.1675 1
Cl Cl7 4 0.3795 0.5755 0.6280 1
Cl Cl8 2 0.1547 0.2500 0.2781 1
Cl Cl9 2 0.4830 0.7500 0.8939 1
] | 2.253 | 0.0 | 0.4818 | 0.0 |
MP | ReO2F3 | data_[Re4O8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
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 [5.7256]
_cell_length_b [5.0984]
_cell_length_c [13.0891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5521]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ReO2F3]
_chemical_formula_sum '[Re4 O8 F12]'
_cell_volume [376.7907]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 4 0.3243 0.2097 0.6372 1
O O1 4 0.1690 0.5674 0.0977 1
O O2 4 0.2560 0.0916 0.0318 1
F F3 4 0.1148 0.1552 0.2185 1
F F4 4 0.3781 0.6037 0.8892 1
F F5 4 0.4613 0.0133 0.7813 1
] | 3.431 | 0.0 | 0.5804 | 0.0 |
MP | Na5Li(Mo3O10)3 | data_[Na40Li8Mo72O240]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [7.4086]
_cell_length_b [37.9224]
_cell_length_c [18.3349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Na5Li(Mo3O10)3]
_chemical_formula_sum '[Na40 Li8 Mo72 O240]'
_cell_volume [5151.1993]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0061 0.2967 0.9468 1
Na Na1 16 0.0151 0.0980 0.4490 1
Na Na2 8 0.0000 0.0000 0.4508 1
Li Li3 8 0.0000 0.0000 0.0450 1
Mo Mo4 16 0.0329 0.2984 0.5338 1
Mo Mo5 16 0.0343 0.4001 0.5439 1
Mo Mo6 16 0.0444 0.2037 0.8559 1
Mo Mo7 16 0.0557 0.1004 0.8565 1
Mo Mo8 8 0.0000 0.0000 0.8778 1
O O9 16 0.0087 0.2507 0.3579 1
O O10 16 0.0247 0.4493 0.3518 1
O O11 16 0.0292 0.3520 0.3531 1
O O12 16 0.0381 0.3504 0.0357 1
O O13 16 0.0463 0.4496 0.0355 1
O O14 16 0.0471 0.2475 0.0384 1
O O15 16 0.0487 0.0532 0.0505 1
O O16 16 0.0502 0.1500 0.0462 1
O O17 16 0.0532 0.1485 0.3625 1
O O18 16 0.0584 0.3500 0.1857 1
O O19 16 0.0688 0.0502 0.2074 1
O O20 16 0.0701 0.0503 0.3591 1
O O21 16 0.0705 0.2538 0.1893 1
O O22 16 0.0776 0.4464 0.1895 1
O O23 16 0.0877 0.1502 0.2115 1
] | 2.976 | 0.0 | 0.5463 | 0.0 |
MP | RuCl(OF3)2 | data_[Ru2Cl2O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.1986]
_cell_length_b [5.8434]
_cell_length_c [10.4171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.1474]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [RuCl(OF3)2]
_chemical_formula_sum '[Ru2 Cl2 O4 F12]'
_cell_volume [319.7016]
_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
[
Ru Ru0 2 0.5000 0.0016 0.2500 1
Cl Cl1 2 0.0000 0.3569 0.7500 1
O O2 4 0.1555 0.4847 0.9101 1
F F3 4 0.2427 0.0013 0.5015 1
F F4 4 0.3205 0.2244 0.2573 1
F F5 4 0.3257 0.2416 0.7584 1
] | 0.562 | 0.0 | 0.2213 | 0.0 |
MP | LiAlVO4 | data_[Li3Al3V3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [5.4881]
_cell_length_b [5.4881]
_cell_length_c [12.2056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [LiAlVO4]
_chemical_formula_sum '[Li3 Al3 V3 O12]'
_cell_volume [318.3698]
_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 0.1667 1
Al Al1 3 0.0000 0.5000 0.1667 1
V V2 3 0.0000 0.5000 0.6667 1
O O3 12 0.1868 0.3858 0.7573 1
] | 1.746 | 0.093 | 0.4256 | 0.0879 |
MP | KIn(WO4)2 | data_[K2In2W4O16]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [5.9040]
_cell_length_b [5.9040]
_cell_length_c [15.1409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [KIn(WO4)2]
_chemical_formula_sum '[K2 In2 W4 O16]'
_cell_volume [457.0586]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.2500 1
In In1 2 0.0000 0.0000 0.0000 1
W W2 4 0.3333 0.6667 0.1233 1
O O3 12 0.1195 0.3301 0.5868 1
O O4 4 0.3333 0.6667 0.7404 1
] | 4.318 | 0.062 | 0.6366 | 0.0643 |
MP | Ce3Si2S8I | data_[Ce12Si8S32I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.0894]
_cell_length_b [7.8901]
_cell_length_c [10.9121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ce3Si2S8I]
_chemical_formula_sum '[Ce12 Si8 S32 I4]'
_cell_volume [1372.0618]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 8 0.1990 0.1221 0.1810 1
Ce Ce1 4 0.0000 0.4046 0.7500 1
Si Si2 8 0.1599 0.4632 0.5298 1
S S3 8 0.0687 0.3461 0.0434 1
S S4 8 0.1446 0.2556 0.6481 1
S S5 8 0.1500 0.4002 0.3389 1
S S6 8 0.2184 0.0688 0.9141 1
I I7 4 0.0000 0.0137 0.2500 1
] | 0.11 | 0.0 | 0.0692 | 0.0 |
MP | Cr2PO5 | data_[Cr8P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5145]
_cell_length_b [6.5320]
_cell_length_c [7.4740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cr2PO5]
_chemical_formula_sum '[Cr8 P4 O20]'
_cell_volume [366.8596]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.0000 0.0000 1
Cr Cr1 4 0.1570 0.2500 0.7189 1
P P2 4 0.1126 0.7500 0.6218 1
O O3 8 0.1308 0.5601 0.7478 1
O O4 4 0.0670 0.2500 0.4739 1
O O5 4 0.0885 0.7500 0.1414 1
O O6 4 0.2296 0.2500 0.9886 1
] | 0.784 | 0.017 | 0.2726 | 0.0232 |
MP | KZnSb | data_[K2Zn2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.5799]
_cell_length_b [4.5799]
_cell_length_c [10.7295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [KZnSb]
_chemical_formula_sum '[K2 Zn2 Sb2]'
_cell_volume [194.9070]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Zn Zn1 2 0.3333 0.6667 0.7500 1
Sb Sb2 2 0.3333 0.6667 0.2500 1
] | 0.443 | 0.0 | 0.1892 | 0.0 |
MP | Ge7(H2O11)2 | data_[Ge21H12O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [11.1391]
_cell_length_b [11.1391]
_cell_length_c [13.6569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ge7(H2O11)2]
_chemical_formula_sum '[Ge21 H12 O66]'
_cell_volume [1467.5264]
_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 9 0.0001 0.5001 0.4995 1
Ge Ge1 9 0.1025 0.2051 0.0500 1
Ge Ge2 3 0.0000 0.0000 0.8475 1
H H3 9 0.2084 0.4167 0.6042 1
H H4 3 0.0000 0.0000 0.1844 1
O O5 18 0.0063 0.2576 0.1257 1
O O6 9 0.0818 0.1635 0.7858 1
O O7 9 0.0986 0.5493 0.2252 1
O O8 9 0.1514 0.0757 0.9620 1
O O9 9 0.1684 0.3369 0.3346 1
O O10 9 0.1703 0.3405 0.9614 1
O O11 3 0.0000 0.0000 0.1127 1
] | 0.741 | 0.522 | 0.2634 | 0.3042 |
MP | K2Cr4Co(HO4)4 | data_[K2Cr4Co1H4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9648]
_cell_length_b [7.8299]
_cell_length_c [7.9869]
_cell_angle_alpha [89.8550]
_cell_angle_beta [81.6775]
_cell_angle_gamma [63.7487]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2Cr4Co(HO4)4]
_chemical_formula_sum '[K2 Cr4 Co1 H4 O16]'
_cell_volume [385.5880]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2930 0.2615 0.8272 1
Cr Cr1 2 0.2615 0.7950 0.8355 1
Cr Cr2 2 0.2707 0.4979 0.3323 1
Co Co3 1 0.0000 0.0000 0.5000 1
H H4 2 0.1936 0.0812 0.2249 1
H H5 2 0.2581 0.1523 0.3830 1
O O6 2 0.0439 0.7840 0.9268 1
O O7 2 0.1486 0.7197 0.4147 1
O O8 2 0.1519 0.4689 0.1822 1
O O9 2 0.2057 0.9395 0.6779 1
O O10 2 0.2445 0.0421 0.3338 1
O O11 2 0.2783 0.3454 0.4753 1
O O12 2 0.3676 0.8719 0.9677 1
O O13 2 0.4545 0.5565 0.7568 1
] | 1.935 | 0.014 | 0.4479 | 0.0199 |
MP | RbFe2F6 | data_[Rb4Fe8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1376]
_cell_length_b [7.5774]
_cell_length_c [10.3353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbFe2F6]
_chemical_formula_sum '[Rb4 Fe8 F24]'
_cell_volume [558.9826]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0077 0.7500 0.6218 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.2028 0.7500 0.2683 1
F F3 8 0.1267 0.5095 0.1670 1
F F4 8 0.2382 0.0630 0.9192 1
F F5 4 0.0641 0.2500 0.6601 1
F F6 4 0.0663 0.7500 0.9640 1
] | 1.542 | 0.0 | 0.3994 | 0.0 |
MP | Fe(AsO2)2 | data_[Fe4As8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [8.6291]
_cell_length_b [8.6291]
_cell_length_c [5.7623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [Fe(AsO2)2]
_chemical_formula_sum '[Fe4 As8 O16]'
_cell_volume [429.0660]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.5000 0.2500 1
As As1 8 0.1753 0.1899 0.0000 1
O O2 8 0.1099 0.3581 0.5000 1
O O3 8 0.1828 0.6828 0.2500 1
] | 2.525 | 0.098 | 0.5079 | 0.0914 |
MP | LaNb7O12 | data_[La4Nb28O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9265]
_cell_length_b [9.3220]
_cell_length_c [10.4701]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3586]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaNb7O12]
_chemical_formula_sum '[La4 Nb28 O48]'
_cell_volume [1033.1449]
_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 0.3369 0.5172 0.0484 1
Nb Nb1 4 0.0002 0.1138 0.6607 1
Nb Nb2 4 0.1491 0.1275 0.9613 1
Nb Nb3 4 0.1552 0.6257 0.6175 1
Nb Nb4 4 0.2802 0.6162 0.4076 1
Nb Nb5 4 0.2823 0.1237 0.2318 1
Nb Nb6 4 0.4122 0.1343 0.0317 1
Nb Nb7 4 0.4194 0.6192 0.6844 1
O O8 4 0.0041 0.7334 0.6827 1
O O9 4 0.1370 0.2415 0.6216 1
O O10 4 0.1391 0.0046 0.7849 1
O O11 4 0.1513 0.5083 0.7930 1
O O12 4 0.1518 0.7358 0.9541 1
O O13 4 0.2812 0.2281 0.4213 1
O O14 4 0.2915 0.7315 0.2206 1
O O15 4 0.4136 0.2296 0.6867 1
O O16 4 0.4236 0.7475 0.0192 1
O O17 4 0.4297 0.0019 0.3570 1
O O18 4 0.4307 0.0005 0.8616 1
O O19 2 0.0000 0.0000 0.0000 1
O O20 2 0.0000 0.0000 0.5000 1
] | 0.416 | 0.0 | 0.1814 | 0.0 |
MP | KRbCl2 | data_[K1Rb1Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.5518]
_cell_length_b [5.5518]
_cell_length_c [3.9259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KRbCl2]
_chemical_formula_sum '[K1 Rb1 Cl2]'
_cell_volume [121.0045]
_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 0.0000 1
Rb Rb1 1 0.5000 0.5000 0.0000 1
Cl Cl2 2 0.0000 0.5000 0.5000 1
] | 4.726 | 0.076 | 0.659 | 0.0752 |
MP | Li3Cr(BO3)2 | data_[Li12Cr4B8O24]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2630]
_cell_length_b [8.7055]
_cell_length_c [10.7711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4444]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Cr(BO3)2]
_chemical_formula_sum '[Li12 Cr4 B8 O24]'
_cell_volume [441.8645]
_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 0.0769 0.0308 0.3866 1
Li Li1 4 0.4406 0.6522 0.1236 1
Li Li2 4 0.4771 0.0425 0.8525 1
Cr Cr3 4 0.0138 0.2099 0.1243 1
B B4 4 0.0296 0.1430 0.8654 1
B B5 4 0.4514 0.1951 0.6179 1
O O6 4 0.1082 0.5033 0.3473 1
O O7 4 0.1664 0.6749 0.5848 1
O O8 4 0.1670 0.2377 0.3324 1
O O9 4 0.2417 0.0894 0.6073 1
O O10 4 0.3268 0.6560 0.9095 1
O O11 4 0.4078 0.1591 0.1566 1
] | 3.135 | 0.04 | 0.5587 | 0.0456 |
MP | Tl2Fe2(SO4)3 | data_[Tl8Fe8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.2580]
_cell_length_b [10.2580]
_cell_length_c [10.2580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Tl2Fe2(SO4)3]
_chemical_formula_sum '[Tl8 Fe8 S12 O48]'
_cell_volume [1079.4220]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0482 0.0482 0.0482 1
Tl Tl1 4 0.1832 0.3168 0.6832 1
Fe Fe2 4 0.0983 0.9017 0.4017 1
Fe Fe3 4 0.1648 0.6648 0.8352 1
S S4 12 0.0181 0.2161 0.3759 1
O O5 12 0.0016 0.0579 0.7345 1
O O6 12 0.0095 0.0782 0.3296 1
O O7 12 0.0406 0.8023 0.2247 1
O O8 12 0.0978 0.8443 0.7526 1
] | 3.806 | 0.269 | 0.6056 | 0.1933 |
MP | Na5GdO4 | data_[Na10Gd2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [7.5984]
_cell_length_b [7.9171]
_cell_length_c [5.5957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Na5GdO4]
_chemical_formula_sum '[Na10 Gd2 O8]'
_cell_volume [336.6247]
_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 8 0.2389 0.1925 0.2552 1
Na Na1 2 0.0000 0.5000 0.2047 1
Gd Gd2 2 0.0000 0.0000 0.7794 1
O O3 4 0.0000 0.2347 0.9884 1
O O4 4 0.2392 0.0000 0.5688 1
] | 2.355 | 0.04 | 0.4919 | 0.0456 |
MP | Tb2TiO5 | data_[Tb16Ti8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.2768]
_cell_length_b [7.3803]
_cell_length_c [18.2583]
_cell_angle_alpha [87.9153]
_cell_angle_beta [88.1231]
_cell_angle_gamma [62.5030]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tb2TiO5]
_chemical_formula_sum '[Tb16 Ti8 O40]'
_cell_volume [869.0711]
_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
[
Tb Tb0 1 0.0228 0.4496 0.9961 1
Tb Tb1 1 0.0253 0.9643 0.4970 1
Tb Tb2 1 0.1506 0.1629 0.8258 1
Tb Tb3 1 0.1754 0.6534 0.8146 1
Tb Tb4 1 0.1966 0.7051 0.3241 1
Tb Tb5 1 0.2980 0.2932 0.1757 1
Tb Tb6 1 0.3411 0.8560 0.6625 1
Tb Tb7 1 0.4896 0.5140 0.4902 1
Tb Tb8 1 0.4987 0.9768 0.0127 1
Tb Tb9 1 0.5370 0.4488 0.0006 1
Tb Tb10 1 0.6504 0.1703 0.8356 1
Tb Tb11 1 0.6651 0.1609 0.3304 1
Tb Tb12 1 0.6678 0.6374 0.8366 1
Tb Tb13 1 0.8130 0.8005 0.1778 1
Tb Tb14 1 0.8444 0.3356 0.6637 1
Tb Tb15 1 0.9955 0.5006 0.4792 1
Ti Ti16 1 0.1639 0.1730 0.3491 1
Ti Ti17 1 0.3110 0.3310 0.6579 1
Ti Ti18 1 0.3385 0.7681 0.1369 1
Ti Ti19 1 0.5586 0.9553 0.5156 1
Ti Ti20 1 0.6616 0.6678 0.3394 1
Ti Ti21 1 0.8250 0.3478 0.1798 1
Ti Ti22 1 0.8636 0.8188 0.6656 1
Ti Ti23 1 0.9532 0.9939 0.9905 1
O O24 1 0.0071 0.5039 0.8686 1
O O25 1 0.0204 0.9447 0.8901 1
O O26 1 0.0653 0.1855 0.2285 1
O O27 1 0.0861 0.3959 0.5911 1
O O28 1 0.1402 0.6435 0.6866 1
O O29 1 0.1676 0.6978 0.1995 1
O O30 1 0.1685 0.1715 0.7014 1
O O31 1 0.1759 0.6514 0.4493 1
O O32 1 0.2210 0.1600 0.4495 1
O O33 1 0.2504 0.8290 0.0429 1
O O34 1 0.2573 0.1459 0.9369 1
O O35 1 0.3221 0.2989 0.3028 1
O O36 1 0.3320 0.3280 0.0544 1
O O37 1 0.3532 0.8286 0.5395 1
O O38 1 0.3584 0.8328 0.7862 1
O O39 1 0.3790 0.3093 0.7620 1
O O40 1 0.3901 0.8816 0.3237 1
O O41 1 0.4635 0.9453 0.1424 1
O O42 1 0.4646 0.4946 0.8806 1
O O43 1 0.4889 0.0591 0.6107 1
O O44 1 0.5110 0.4143 0.6125 1
O O45 1 0.5296 0.4910 0.3639 1
O O46 1 0.5497 0.5254 0.1198 1
O O47 1 0.6276 0.1458 0.4656 1
O O48 1 0.6582 0.6999 0.4486 1
O O49 1 0.6661 0.6672 0.9599 1
O O50 1 0.6678 0.1284 0.9559 1
O O51 1 0.6907 0.1661 0.2027 1
O O52 1 0.7030 0.6746 0.6752 1
O O53 1 0.7033 0.5682 0.2398 1
O O54 1 0.8044 0.8925 0.7636 1
O O55 1 0.8138 0.8162 0.3065 1
O O56 1 0.8140 0.3249 0.7860 1
O O57 1 0.8335 0.8002 0.5460 1
O O58 1 0.8726 0.8343 0.0499 1
O O59 1 0.8846 0.2450 0.0323 1
O O60 1 0.9346 0.4264 0.3643 1
O O61 1 0.9479 0.0190 0.6214 1
O O62 1 0.9639 0.4784 0.1281 1
O O63 1 0.9985 0.0233 0.3705 1
] | 2.47 | 0.126 | 0.5028 | 0.1107 |
MP | H(WO3)4 | data_[H2W8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [7.7077]
_cell_length_b [7.7077]
_cell_length_c [7.8157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [H(WO3)4]
_chemical_formula_sum '[H2 W8 O24]'
_cell_volume [464.3198]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0000 0.0000 0.0000 1
W W1 8 0.2491 0.2491 0.2702 1
O O2 16 0.0001 0.2503 0.2502 1
O O3 8 0.2494 0.2494 0.5039 1
] | 0.59 | 0.186 | 0.2283 | 0.1479 |
MP | K4MoO8 | data_[K4Mo1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2603]
_cell_length_b [6.3417]
_cell_length_c [7.1701]
_cell_angle_alpha [88.9877]
_cell_angle_beta [89.1234]
_cell_angle_gamma [65.4149]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K4MoO8]
_chemical_formula_sum '[K4 Mo1 O8]'
_cell_volume [258.8020]
_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 0.2126 0.4067 0.7456 1
K K1 1 0.6021 0.6599 0.3165 1
K K2 1 0.9083 0.0158 0.9517 1
K K3 1 0.9730 0.0041 0.4278 1
Mo Mo4 1 0.5326 0.7669 0.8102 1
O O5 1 0.0587 0.5464 0.1912 1
O O6 1 0.0707 0.4567 0.3835 1
O O7 1 0.1946 0.6872 0.1658 1
O O8 1 0.2651 0.8207 0.6926 1
O O9 1 0.4590 0.9492 0.0101 1
O O10 1 0.6879 0.4690 0.9471 1
O O11 1 0.7013 0.8786 0.6701 1
O O12 1 0.7306 0.4195 0.7370 1
] | 0.569 | 0.481 | 0.223 | 0.2883 |
MP | Sn4Te5Pb | data_[Sn8Te10Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.5302]
_cell_length_b [4.5302]
_cell_length_c [32.6517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sn4Te5Pb]
_chemical_formula_sum '[Sn8 Te10 Pb2]'
_cell_volume [670.1074]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.0000 0.2000 1
Sn Sn1 4 0.0000 0.0000 0.4000 1
Te Te2 4 0.0000 0.0000 0.1006 1
Te Te3 4 0.0000 0.0000 0.3000 1
Te Te4 2 0.0000 0.0000 0.5000 1
Pb Pb5 2 0.0000 0.0000 0.0000 1
] | 0.457 | 0.009 | 0.1932 | 0.014 |
MP | Ba2TaMnO6 | data_[Ba4Ta2Mn2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.6604]
_cell_length_b [5.6604]
_cell_length_c [8.6986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba2TaMnO6]
_chemical_formula_sum '[Ba4 Ta2 Mn2 O12]'
_cell_volume [278.7053]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.5000 0.2500 1
Ta Ta1 2 0.0000 0.0000 0.0000 1
Mn Mn2 2 0.0000 0.0000 0.5000 1
O O3 8 0.2470 0.7530 0.5000 1
O O4 4 0.0000 0.0000 0.2288 1
] | 1.169 | 0.006 | 0.344 | 0.0101 |
MP | Li3CrBAsO7 | data_[Li6Cr2B2As2O14]
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
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1213]
_cell_length_b [6.5324]
_cell_length_c [8.5621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3095]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3CrBAsO7]
_chemical_formula_sum '[Li6 Cr2 B2 As2 O14]'
_cell_volume [285.2108]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2516 0.5098 0.2747 1
Li Li1 2 0.2387 0.7500 0.5937 1
Cr Cr2 2 0.2121 0.2500 0.8120 1
B B3 2 0.2970 0.2500 0.5369 1
As As4 2 0.2725 0.7500 0.9223 1
O O5 4 0.1748 0.5547 0.7942 1
O O6 2 0.0419 0.2500 0.5859 1
O O7 2 0.1392 0.7500 0.0980 1
O O8 2 0.3604 0.2500 0.3869 1
O O9 2 0.3933 0.2500 0.0328 1
O O10 2 0.4905 0.2500 0.6653 1
] | 3.066 | 0.084 | 0.5534 | 0.0813 |
MP | Rb4CO4 | data_[Rb12C3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.1869]
_cell_length_b [8.1869]
_cell_length_c [10.0831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Rb4CO4]
_chemical_formula_sum '[Rb12 C3 O12]'
_cell_volume [585.2777]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 9 0.0342 0.5300 0.4445 1
Rb Rb1 3 0.0000 0.0000 0.4807 1
C C2 3 0.0000 0.0000 0.2054 1
O O3 9 0.0911 0.1925 0.2531 1
O O4 3 0.0000 0.0000 0.0616 1
] | 1.739 | 0.265 | 0.4247 | 0.1912 |
MP | BaYCl5 | data_[Ba8Y8Cl40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2170]
_cell_length_b [24.0544]
_cell_length_c [11.9411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0943]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaYCl5]
_chemical_formula_sum '[Ba8 Y8 Cl40]'
_cell_volume [1716.6647]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1748 0.2339 0.9920 1
Ba Ba1 4 0.3951 0.0427 0.7438 1
Y Y2 4 0.0949 0.6070 0.3672 1
Y Y3 4 0.2996 0.6296 0.0359 1
Cl Cl4 4 0.0494 0.2100 0.2071 1
Cl Cl5 4 0.0730 0.5890 0.1408 1
Cl Cl6 4 0.1084 0.1544 0.6655 1
Cl Cl7 4 0.1288 0.6200 0.5957 1
Cl Cl8 4 0.2213 0.5277 0.9437 1
Cl Cl9 4 0.2219 0.5037 0.4350 1
Cl Cl10 4 0.3380 0.7237 0.1617 1
Cl Cl11 4 0.3435 0.0793 0.2434 1
Cl Cl12 4 0.4859 0.1361 0.0055 1
Cl Cl13 4 0.4879 0.1612 0.5699 1
] | 4.674 | 0.059 | 0.6563 | 0.0618 |
MP | LiAlSiO4 | data_[Li3Al3Si3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
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 [5.2918]
_cell_length_b [5.2918]
_cell_length_c [11.4500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [181]
_chemical_formula_structural [LiAlSiO4]
_chemical_formula_sum '[Li3 Al3 Si3 O12]'
_cell_volume [277.6797]
_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 0.0000 1
Al Al1 3 0.0000 0.5000 0.8333 1
Si Si2 3 0.0000 0.5000 0.3333 1
O O3 12 0.1939 0.3996 0.2555 1
] | 4.799 | 0.008 | 0.6629 | 0.0128 |
MP | Zr2Sb2Pb4O13 | data_[Zr4Sb4Pb8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.6206]
_cell_length_b [7.6780]
_cell_length_c [10.8535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Zr2Sb2Pb4O13]
_chemical_formula_sum '[Zr4 Sb4 Pb8 O26]'
_cell_volume [635.0503]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.2491 0.5004 1
Sb Sb1 4 0.2495 0.0000 0.7498 1
Pb Pb2 4 0.0000 0.2497 0.9997 1
Pb Pb3 4 0.2481 0.5000 0.7497 1
O O4 8 0.2027 0.1879 0.6268 1
O O5 8 0.2053 0.3097 0.3725 1
O O6 2 0.0000 0.0000 0.4219 1
O O7 2 0.0000 0.0000 0.8169 1
O O8 2 0.0000 0.5000 0.1811 1
O O9 2 0.0000 0.5000 0.5814 1
O O10 2 0.0000 0.5000 0.8774 1
] | 1.828 | 0.0 | 0.4355 | 0.0 |
MP | Ga2O3 | data_[Ga8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4524]
_cell_length_b [3.0830]
_cell_length_c [5.8762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6836]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ga2O3]
_chemical_formula_sum '[Ga8 O12]'
_cell_volume [219.1855]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0899 0.0000 0.7948 1
Ga Ga1 4 0.1584 0.5000 0.3141 1
O O2 4 0.0041 0.5000 0.7435 1
O O3 4 0.1635 0.0000 0.1090 1
O O4 4 0.1736 0.0000 0.5643 1
] | 2.008 | 0.0 | 0.456 | 0.0 |
MP | SrCo2BPO7 | data_[Sr4Co8B4P4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5296]
_cell_length_b [9.0857]
_cell_length_c [10.1614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrCo2BPO7]
_chemical_formula_sum '[Sr4 Co8 B4 P4 O28]'
_cell_volume [562.3107]
_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 0.1645 0.7030 0.5140 1
Co Co1 4 0.2917 0.1784 0.8554 1
Co Co2 4 0.4303 0.0536 0.6207 1
B B3 4 0.4642 0.1227 0.1702 1
P P4 4 0.0413 0.0090 0.3086 1
O O5 4 0.0103 0.0230 0.8507 1
O O6 4 0.0158 0.1762 0.3254 1
O O7 4 0.1237 0.0874 0.6475 1
O O8 4 0.2711 0.5450 0.9094 1
O O9 4 0.4231 0.2267 0.0650 1
O O10 4 0.4692 0.5278 0.6467 1
O O11 4 0.4965 0.6641 0.1908 1
] | 1.208 | 0.304 | 0.3503 | 0.2107 |
MP | Sm5Si3NO12 | data_[Sm10Si6N2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.6450]
_cell_length_b [9.6450]
_cell_length_c [6.9961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Sm5Si3NO12]
_chemical_formula_sum '[Sm10 Si6 N2 O24]'
_cell_volume [563.6331]
_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 6 0.0013 0.7710 0.7500 1
Sm Sm1 4 0.3333 0.6667 0.5007 1
Si Si2 6 0.0342 0.6272 0.2500 1
N N3 2 0.0000 0.0000 0.2500 1
O O4 12 0.0961 0.7435 0.0597 1
O O5 6 0.1360 0.5317 0.2500 1
O O6 6 0.1601 0.4932 0.7500 1
] | 2.261 | 0.054 | 0.4826 | 0.0577 |
MP | Gd2MgS4 | data_[Gd8Mg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.7284]
_cell_length_b [3.8845]
_cell_length_c [13.6198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Gd2MgS4]
_chemical_formula_sum '[Gd8 Mg4 S16]'
_cell_volume [673.4147]
_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 0.1190 0.2500 0.9250 1
Gd Gd1 4 0.1354 0.2500 0.2936 1
Mg Mg2 4 0.1101 0.7500 0.5441 1
S S3 4 0.0059 0.7500 0.3850 1
S S4 4 0.0267 0.2500 0.1153 1
S S5 4 0.2280 0.2500 0.7531 1
S S6 4 0.2349 0.2500 0.4831 1
] | 1.686 | 0.181 | 0.4181 | 0.145 |
MP | NaH2CSO4F3 | data_[Na4H8C4S4O16F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2702]
_cell_length_b [7.5237]
_cell_length_c [10.7076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2499]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaH2CSO4F3]
_chemical_formula_sum '[Na4 H8 C4 S4 O16 F12]'
_cell_volume [771.1242]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.4984 0.0310 0.2313 1
H H1 4 0.1653 0.7391 0.0144 1
H H2 4 0.2208 0.7397 0.0828 1
C C3 4 0.1435 0.1914 0.8947 1
S S4 4 0.3065 0.1715 0.4368 1
O O5 4 0.2658 0.5062 0.8926 1
O O6 4 0.3635 0.2250 0.8372 1
O O7 4 0.3896 0.2058 0.5763 1
O O8 4 0.4793 0.7381 0.6163 1
F F9 4 0.0556 0.2292 0.7699 1
F F10 4 0.0823 0.2333 0.9831 1
F F11 4 0.1754 0.0171 0.9041 1
] | 3.144 | 0.725 | 0.5594 | 0.3748 |
MP | Hg9(AsO4)4 | data_[Hg54As24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [17.1501]
_cell_length_b [17.1501]
_cell_length_c [11.1337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Hg9(AsO4)4]
_chemical_formula_sum '[Hg54 As24 O96]'
_cell_volume [2835.9816]
_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
[
Hg Hg0 18 0.0573 0.1639 0.8453 1
Hg Hg1 18 0.1575 0.4573 0.3087 1
Hg Hg2 18 0.1596 0.3962 0.5372 1
As As3 18 0.0207 0.2593 0.1442 1
As As4 6 0.0000 0.0000 0.0626 1
O O5 18 0.0080 0.1984 0.2730 1
O O6 18 0.0461 0.3678 0.1787 1
O O7 18 0.0683 0.5051 0.7142 1
O O8 18 0.0964 0.0058 0.4998 1
O O9 18 0.1323 0.3809 0.7428 1
O O10 6 0.0000 0.0000 0.2148 1
] | 1.787 | 0.015 | 0.4306 | 0.021 |
MP | CaP2H5NO7 | data_[Ca8P16H40N8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3532]
_cell_length_b [17.8099]
_cell_length_c [12.8770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaP2H5NO7]
_chemical_formula_sum '[Ca8 P16 H40 N8 O56]'
_cell_volume [1396.2933]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1366 0.2208 0.6556 1
Ca Ca1 4 0.2830 0.7466 0.2649 1
P P2 4 0.0150 0.0814 0.8013 1
P P3 4 0.2611 0.1625 0.4336 1
P P4 4 0.2961 0.1067 0.0839 1
P P5 4 0.3559 0.7115 0.0599 1
H H6 4 0.1280 0.0521 0.3367 1
H H7 4 0.1477 0.6209 0.4735 1
H H8 4 0.1598 0.0169 0.1792 1
H H9 4 0.1913 0.0188 0.6637 1
H H10 4 0.2182 0.5665 0.1079 1
H H11 4 0.2696 0.0169 0.5637 1
H H12 4 0.3120 0.5464 0.5499 1
H H13 4 0.3502 0.6006 0.4511 1
H H14 4 0.4104 0.6354 0.5877 1
H H15 4 0.4412 0.5163 0.2139 1
N N16 4 0.2783 0.5120 0.1361 1
N N17 4 0.3060 0.5996 0.5147 1
O O18 4 0.0574 0.0046 0.2147 1
O O19 4 0.0991 0.0959 0.7187 1
O O20 4 0.1011 0.2112 0.3224 1
O O21 4 0.1278 0.1597 0.0764 1
O O22 4 0.1615 0.6315 0.7128 1
O O23 4 0.1747 0.0783 0.4184 1
O O24 4 0.1823 0.6715 0.0700 1
O O25 4 0.2313 0.0852 0.9433 1
O O26 4 0.2469 0.7480 0.9311 1
O O27 4 0.2955 0.0292 0.1404 1
O O28 4 0.3371 0.1884 0.5638 1
O O29 4 0.4701 0.6352 0.3529 1
O O30 4 0.4747 0.1476 0.4280 1
O O31 4 0.4903 0.7333 0.6699 1
] | 5.21 | 0.0 | 0.6835 | 0.0 |
MP | SrHfN2 | data_[Sr3Hf3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3567]
_cell_length_b [3.3567]
_cell_length_c [17.7661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SrHfN2]
_chemical_formula_sum '[Sr3 Hf3 N6]'
_cell_volume [173.3621]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 0.0000 0.0000 0.0000 1
Hf Hf1 3 -0.0000 -0.0000 0.5000 1
N N2 6 0.0000 0.0000 0.2326 1
] | 0.311 | 0.031 | 0.1485 | 0.0374 |
MP | Ba6Sn7S20 | data_[Ba24Sn28S80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [24.8802]
_cell_length_b [6.4959]
_cell_length_c [23.5024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1027]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba6Sn7S20]
_chemical_formula_sum '[Ba24 Sn28 S80]'
_cell_volume [3798.4472]
_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 0.0373 0.2565 0.5756 1
Ba Ba1 8 0.1558 0.3006 0.7991 1
Ba Ba2 8 0.2364 0.3168 0.6009 1
Sn Sn3 8 0.0878 0.1025 0.4017 1
Sn Sn4 8 0.1425 0.2348 0.1755 1
Sn Sn5 8 0.1735 0.2002 0.0003 1
Sn Sn6 4 0.0000 0.1516 0.2500 1
S S7 8 0.0093 0.2446 0.4434 1
S S8 8 0.0345 0.0908 0.8185 1
S S9 8 0.0625 0.4159 0.2134 1
S S10 8 0.0976 0.2674 0.9284 1
S S11 8 0.1299 0.3921 0.0785 1
S S12 8 0.1348 0.1266 0.6697 1
S S13 8 0.1541 0.2092 0.3341 1
S S14 8 0.1592 0.1672 0.4948 1
S S15 8 0.2207 0.3983 0.2128 1
S S16 8 0.2394 0.3272 0.9309 1
] | 1.364 | 0.0 | 0.3743 | 0.0 |
MP | CsUN3O11 | data_[Cs6U6N18O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.8711]
_cell_length_b [9.8711]
_cell_length_c [19.9534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [CsUN3O11]
_chemical_formula_sum '[Cs6 U6 N18 O66]'
_cell_volume [1683.7645]
_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
[
Cs Cs0 6 0.0000 0.0000 0.0000 1
U U1 6 0.0000 0.0000 0.2500 1
N N2 18 0.0000 0.2984 0.2500 1
O O3 36 0.0416 0.5019 0.9123 1
O O4 18 0.0000 0.4228 0.2500 1
O O5 12 0.0000 0.0000 0.1599 1
] | 3.078 | 0.0 | 0.5543 | 0.0 |
MP | Ba3(BN2)2 | data_[Ba12B8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.2999]
_cell_length_b [11.1636]
_cell_length_c [14.9135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ba3(BN2)2]
_chemical_formula_sum '[Ba12 B8 N16]'
_cell_volume [715.8851]
_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 0.1004 0.8121 0.1139 1
Ba Ba1 4 0.1470 0.5379 0.6706 1
Ba Ba2 4 0.2257 0.6551 0.4070 1
B B3 4 0.0930 0.9993 0.4791 1
B B4 4 0.2345 0.8588 0.7383 1
N N5 4 0.0677 0.6003 0.0045 1
N N6 4 0.0936 0.7541 0.7575 1
N N7 4 0.1476 0.0331 0.2162 1
N N8 4 0.2124 0.8887 0.4634 1
] | 2.586 | 0.0 | 0.5134 | 0.0 |
MP | K49Tl108 | data_[K49Tl108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3]
_cell_length_a [17.7796]
_cell_length_b [17.7796]
_cell_length_c [17.7796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [200]
_chemical_formula_structural [K49Tl108]
_chemical_formula_sum '[K49 Tl108]'
_cell_volume [5620.3613]
_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 12 0.0000 0.1228 0.3050 1
K K1 12 0.2051 0.3654 0.5000 1
K K2 8 0.1873 0.1873 0.1873 1
K K3 8 0.3104 0.3104 0.3104 1
K K4 6 0.0000 0.2291 0.5000 1
K K5 3 0.0000 0.5000 0.5000 1
Tl Tl6 24 0.0916 0.3308 0.3342 1
Tl Tl7 24 0.1628 0.4080 0.1786 1
Tl Tl8 12 0.0000 0.1510 0.0922 1
Tl Tl9 12 0.0000 0.3185 0.1739 1
Tl Tl10 12 0.1772 0.5000 0.3407 1
Tl Tl11 12 0.3487 0.5000 0.4092 1
Tl Tl12 6 0.0000 0.5000 0.0917 1
Tl Tl13 6 0.0000 0.5000 0.2763 1
] | 0.049 | 0.0 | 0.0371 | 0.0 |
MP | Li2CdGeO4 | data_[Li4Cd2Ge2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.7056]
_cell_length_b [5.5750]
_cell_length_c [5.2407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li2CdGeO4]
_chemical_formula_sum '[Li4 Cd2 Ge2 O8]'
_cell_volume [195.9168]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2496 0.6697 0.4878 1
Cd Cd1 2 0.0000 0.8242 0.9908 1
Ge Ge2 2 0.0000 0.1845 0.4819 1
O O3 4 0.2129 0.3344 0.6090 1
O O4 2 0.0000 0.2032 0.1423 1
O O5 2 0.0000 0.8717 0.5634 1
] | 2.455 | 0.0 | 0.5014 | 0.0 |
MP | GeTe4Pb3 | data_[Ge1Te4Pb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5638]
_cell_length_b [4.5638]
_cell_length_c [12.9166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [GeTe4Pb3]
_chemical_formula_sum '[Ge1 Te4 Pb3]'
_cell_volume [269.0266]
_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
[
Ge Ge0 1 0.0000 0.0000 0.0000 1
Te Te1 2 0.0000 0.0000 0.2373 1
Te Te2 1 0.5000 0.5000 0.0000 1
Te Te3 1 0.5000 0.5000 0.5000 1
Pb Pb4 2 0.5000 0.5000 0.2470 1
Pb Pb5 1 0.0000 0.0000 0.5000 1
] | 0.623 | 0.042 | 0.2363 | 0.0474 |
MP | CsGeB3O7 | data_[Cs4Ge4B12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.6849]
_cell_length_b [10.0631]
_cell_length_c [7.1036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CsGeB3O7]
_chemical_formula_sum '[Cs4 Ge4 B12 O28]'
_cell_volume [692.3260]
_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 0.0006 0.3268 0.5063 1
Ge Ge1 4 0.2283 0.1101 0.9930 1
B B2 4 0.0423 0.7839 0.4615 1
B B3 4 0.1546 0.9358 0.6959 1
B B4 4 0.1744 0.9885 0.3656 1
O O5 4 0.0767 0.8276 0.6547 1
O O6 4 0.0945 0.8828 0.3198 1
O O7 4 0.1035 0.6516 0.4236 1
O O8 4 0.1081 0.2344 0.9395 1
O O9 4 0.1902 0.9548 0.8826 1
O O10 4 0.2018 0.0214 0.5553 1
O O11 4 0.2368 0.0736 0.2391 1
] | 4.668 | 0.0 | 0.656 | 0.0 |
MP | Ca2ZnPd | data_[Ca4Zn2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.5827]
_cell_length_b [12.0926]
_cell_length_c [17.0762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca2ZnPd]
_chemical_formula_sum '[Ca4 Zn2 Pd2]'
_cell_volume [2391.7864]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2244 0.5000 0.5000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Pd Pd2 2 0.0000 0.5000 0.5000 1
] | 0.1 | 1.579 | 0.0644 | 0.5832 |
MP | Mg149Zr | data_[Mg149Zr1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zr 1.3300 1.5500 0.8600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [15.9198]
_cell_length_b [15.9198]
_cell_length_c [15.5984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg149Zr]
_chemical_formula_sum '[Mg149 Zr1]'
_cell_volume [3423.6382]
_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 0.0002 0.1999 0.3322 1
Mg Mg1 12 0.0676 0.3344 0.1670 1
Mg Mg2 12 0.4000 0.0001 0.3333 1
Mg Mg3 12 0.4659 0.1331 0.1666 1
Mg Mg4 6 0.0015 0.1988 0.0000 1
Mg Mg5 6 0.0661 0.1321 0.1647 1
Mg Mg6 6 0.0665 0.3331 0.5000 1
Mg Mg7 6 0.0667 0.5333 0.1667 1
Mg Mg8 6 0.1999 0.6000 0.3337 1
Mg Mg9 6 0.2003 0.4005 0.3340 1
Mg Mg10 6 0.2653 0.1327 0.1652 1
Mg Mg11 6 0.2669 0.5339 0.1671 1
Mg Mg12 6 0.3987 0.0001 0.0000 1
Mg Mg13 6 0.3999 0.1999 0.3332 1
Mg Mg14 6 0.4670 0.1342 0.5000 1
Mg Mg15 6 0.6000 0.1999 0.3330 1
Mg Mg16 3 0.0658 0.5329 0.5000 1
Mg Mg17 3 0.0667 0.1335 0.5000 1
Mg Mg18 3 0.2000 0.6000 0.0000 1
Mg Mg19 3 0.2006 0.4011 0.0000 1
Mg Mg20 3 0.2665 0.1332 0.5000 1
Mg Mg21 3 0.2665 0.5331 0.5000 1
Mg Mg22 3 0.4007 0.2004 0.0000 1
Mg Mg23 3 0.5998 0.4002 0.0000 1
Mg Mg24 2 0.0000 0.0000 0.3342 1
Mg Mg25 2 0.6667 0.3333 0.1662 1
Mg Mg26 1 0.6667 0.3333 0.5000 1
Zr Zr27 1 0.0000 0.0000 0.0000 1
] | 0.033 | 0.009 | 0.0272 | 0.014 |
MP | K3TaF8 | data_[K6Ta2F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [8.4208]
_cell_length_b [8.4208]
_cell_length_c [6.3831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [K3TaF8]
_chemical_formula_sum '[K6 Ta2 F16]'
_cell_volume [391.9807]
_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 6 0.1531 0.3061 0.2466 1
Ta Ta1 2 0.3333 0.6667 0.7385 1
F F2 6 0.1274 0.5637 0.5343 1
F F3 6 0.2025 0.4049 0.8162 1
F F4 2 0.0000 0.0000 0.0047 1
F F5 2 0.3333 0.6667 0.0508 1
] | 3.85 | 0.001 | 0.6084 | 0.0024 |
MP | Mn3B7BrO13 | data_[Mn24B56Br8O104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43c]
_cell_length_a [12.3989]
_cell_length_b [12.3989]
_cell_length_c [12.3989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [219]
_chemical_formula_structural [Mn3B7BrO13]
_chemical_formula_sum '[Mn24 B56 Br8 O104]'
_cell_volume [1906.1056]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 24 0.0000 0.2500 0.2500 1
B B1 32 0.0797 0.0797 0.0797 1
B B2 24 0.0000 0.0000 0.2500 1
Br Br3 8 0.2500 0.2500 0.2500 1
O O4 96 0.0227 0.0938 0.1802 1
O O5 8 0.0000 0.0000 0.0000 1
] | 3.769 | 0.009 | 0.6032 | 0.014 |
MP | MgH2 | data_[Mg4H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [4.8932]
_cell_length_b [4.6503]
_cell_length_c [4.7691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [MgH2]
_chemical_formula_sum '[Mg4 H8]'
_cell_volume [108.5204]
_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 0.0305 0.2658 0.2519 1
H H1 4 0.1162 0.0989 0.8563 1
H H2 4 0.2412 0.5577 0.0302 1
] | 2.353 | 0.044 | 0.4917 | 0.0492 |
MP | Cs3BO3 | data_[Cs24B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [11.1525]
_cell_length_b [11.1976]
_cell_length_c [10.6151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Cs3BO3]
_chemical_formula_sum '[Cs24 B8 O24]'
_cell_volume [1325.6279]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2466 0.7441 0.2495 1
Cs Cs1 4 0.0000 0.0000 0.1843 1
Cs Cs2 4 0.0000 0.5000 0.3153 1
Cs Cs3 4 0.0204 0.3306 0.0000 1
Cs Cs4 4 0.1695 0.0165 0.5000 1
B B5 4 0.0339 0.7559 0.5000 1
B B6 4 0.2440 0.5332 0.0000 1
O O7 8 0.0073 0.1967 0.3844 1
O O8 8 0.1974 0.4914 0.1157 1
O O9 4 0.1192 0.6641 0.5000 1
O O10 4 0.1654 0.1199 0.0000 1
] | 2.607 | 0.0 | 0.5153 | 0.0 |
MP | NdBMoO6 | data_[Nd4B4Mo4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
B 2.0400 0.8500 0.4100
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3013]
_cell_length_b [4.1741]
_cell_length_c [12.0383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8090]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdBMoO6]
_chemical_formula_sum '[Nd4 B4 Mo4 O24]'
_cell_volume [461.9977]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.1948 0.7060 0.0298 1
B B1 4 0.0045 0.1703 0.8094 1
Mo Mo2 4 0.3547 0.2009 0.8173 1
O O3 4 0.0014 0.2256 0.4135 1
O O4 4 0.0316 0.6565 0.3009 1
O O5 4 0.2585 0.2143 0.1477 1
O O6 4 0.2593 0.2164 0.4093 1
O O7 4 0.3380 0.7246 0.3006 1
O O8 4 0.4543 0.7273 0.1040 1
] | 3.526 | 0.02 | 0.587 | 0.0264 |
MP | KMg30SbO32 | data_[K1Mg30Sb1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6370]
_cell_length_b [8.6370]
_cell_length_c [8.6920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KMg30SbO32]
_chemical_formula_sum '[K1 Mg30 Sb1 O32]'
_cell_volume [648.3994]
_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 0.0000 1
Mg Mg1 8 0.0000 0.2577 0.2443 1
Mg Mg2 8 0.2507 0.5000 0.2486 1
Mg Mg3 4 0.2519 0.2519 0.0000 1
Mg Mg4 4 0.2555 0.2555 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.0000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Sb Sb9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2491 0.2491 0.2506 1
O O11 4 0.0000 0.2649 0.5000 1
O O12 4 0.0000 0.2742 0.0000 1
O O13 4 0.0000 0.5000 0.2532 1
O O14 4 0.2526 0.5000 0.5000 1
O O15 4 0.2545 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2583 1
O O17 2 0.5000 0.5000 0.2513 1
] | 1.835 | 0.097 | 0.4363 | 0.0907 |
MP | UTl4C3O11 | data_[U4Tl16C12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Tl 1.6200 1.9000 1.3325
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9139]
_cell_length_b [9.5152]
_cell_length_c [13.0635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [UTl4C3O11]
_chemical_formula_sum '[U4 Tl16 C12 O44]'
_cell_volume [1352.4951]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.2012 0.7500 1
Tl Tl1 8 0.1066 0.3076 0.0538 1
Tl Tl2 8 0.1863 0.1434 0.3506 1
C C3 8 0.1136 0.0454 0.5903 1
C C4 4 0.0000 0.4951 0.2500 1
O O5 8 0.0469 0.4298 0.6780 1
O O6 8 0.0624 0.0165 0.1665 1
O O7 8 0.0993 0.1830 0.5875 1
O O8 8 0.1534 0.2003 0.8207 1
O O9 8 0.1716 0.0218 0.0259 1
O O10 4 0.0000 0.3614 0.2500 1
] | 1.88 | 0.0 | 0.4416 | 0.0 |
MP | Sr2BN2F | data_[Sr8B4N8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9301]
_cell_length_b [3.9371]
_cell_length_c [10.3045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr2BN2F]
_chemical_formula_sum '[Sr8 B4 N8 F4]'
_cell_volume [402.8630]
_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 0.0276 0.2500 0.1611 1
Sr Sr1 4 0.1774 0.2500 0.5206 1
B B2 4 0.2293 0.2500 0.8270 1
N N3 4 0.1482 0.2500 0.9332 1
N N4 4 0.1837 0.7500 0.2279 1
F F5 4 0.0456 0.7500 0.6018 1
] | 2.567 | 0.0 | 0.5117 | 0.0 |
MP | NiH32C4S2(NO8)2 | data_[Ni4H128C16S8N8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [Pbca]
_cell_length_a [8.9482]
_cell_length_b [13.3068]
_cell_length_c [17.1026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NiH32C4S2(NO8)2]
_chemical_formula_sum '[Ni4 H128 C16 S8 N8 O64]'
_cell_volume [2036.4303]
_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
[
Ni Ni0 4 0.0000 0.0000 0.0000 1
H H1 8 0.0123 0.0163 0.2619 1
H H2 8 0.0219 0.0493 0.3987 1
H H3 8 0.0242 0.0985 0.8680 1
H H4 8 0.0862 0.6609 0.4186 1
H H5 8 0.0867 0.7264 0.1946 1
H H6 8 0.1100 0.1313 0.2444 1
H H7 8 0.1127 0.1579 0.3852 1
H H8 8 0.1434 0.6997 0.0961 1
H H9 8 0.1532 0.5795 0.6214 1
H H10 8 0.1573 0.1683 0.0110 1
H H11 8 0.1724 0.1539 0.7570 1
H H12 8 0.1916 0.6147 0.1727 1
H H13 8 0.1993 0.0298 0.2975 1
H H14 8 0.2103 0.6378 0.4824 1
H H15 8 0.2261 0.6837 0.8292 1
H H16 8 0.2297 0.5881 0.9733 1
C C17 8 0.0944 0.0691 0.2855 1
C C18 8 0.1069 0.6671 0.1514 1
S S19 8 0.0563 0.1574 0.5944 1
N N20 8 0.0349 0.1106 0.3602 1
O O21 8 0.0307 0.7386 0.8663 1
O O22 8 0.0471 0.5756 0.9314 1
O O23 8 0.0517 0.5519 0.6110 1
O O24 8 0.1352 0.2002 0.5243 1
O O25 8 0.1382 0.6050 0.4464 1
O O26 8 0.1684 0.1149 0.6504 1
O O27 8 0.1698 0.1715 0.8131 1
O O28 8 0.1795 0.0955 0.0057 1
] | 4.993 | 0.125 | 0.6728 | 0.11 |
MP | Al2O3 | data_[Al32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7540]
_cell_length_b [5.6789]
_cell_length_c [13.6747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5246]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al32 O48]'
_cell_volume [757.4419]
_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
[
Al Al0 8 0.0819 0.2447 0.3396 1
Al Al1 4 0.0054 0.0000 0.1225 1
Al Al2 4 0.1553 0.5000 0.1604 1
Al Al3 4 0.1635 0.0000 0.6611 1
Al Al4 4 0.1652 0.5000 0.5477 1
Al Al5 4 0.1723 0.5000 0.7932 1
Al Al6 4 0.2500 0.2500 0.0000 1
O O7 8 0.0820 0.2483 0.5943 1
O O8 8 0.0971 0.2517 0.0866 1
O O9 8 0.2429 0.2715 0.2541 1
O O10 4 0.0006 0.0000 0.7419 1
O O11 4 0.0089 0.5000 0.2520 1
O O12 4 0.1658 0.0000 0.4059 1
O O13 4 0.1662 0.5000 0.4127 1
O O14 4 0.1745 0.0000 0.9171 1
O O15 4 0.1786 0.5000 0.9212 1
] | 3.78 | 0.049 | 0.6039 | 0.0535 |
MP | Sb2Te3 | data_[Sb6Te9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3328]
_cell_length_b [4.3328]
_cell_length_c [31.3489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sb2Te3]
_chemical_formula_sum '[Sb6 Te9]'
_cell_volume [509.6802]
_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
[
Sb Sb0 6 0.0000 0.0000 0.3967 1
Te Te1 6 0.0000 0.0000 0.2154 1
Te Te2 3 0.0000 0.0000 0.0000 1
] | 0.131 | 0.0 | 0.079 | 0.0 |
MP | Ca6As4PO35 | data_[Ca36As24P6O210]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [14.6263]
_cell_length_b [14.6263]
_cell_length_c [22.2033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Ca6As4PO35]
_chemical_formula_sum '[Ca36 As24 P6 O210]'
_cell_volume [4113.5815]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 18 0.0488 0.1807 0.3434 1
Ca Ca1 18 0.1355 0.6970 0.3329 1
As As2 18 0.1154 0.3620 0.4592 1
As As3 6 0.0000 0.0000 0.4708 1
P P4 6 0.0000 0.0000 0.2521 1
O O5 18 0.0061 0.6573 0.4355 1
O O6 18 0.0106 0.1068 0.2327 1
O O7 18 0.0408 0.4604 0.3275 1
O O8 18 0.0478 0.1270 0.4448 1
O O9 18 0.0478 0.2645 0.7966 1
O O10 18 0.0509 0.1957 0.0698 1
O O11 18 0.0791 0.7259 0.1215 1
O O12 18 0.0813 0.4093 0.1475 1
O O13 18 0.1390 0.0022 0.5928 1
O O14 18 0.1461 0.3458 0.3874 1
O O15 18 0.1802 0.3956 0.0088 1
O O16 6 0.0000 0.0000 0.0510 1
O O17 6 0.0000 0.0000 0.3237 1
] | 0.101 | 0.802 | 0.0649 | 0.3986 |
MP | LiMnF3 | data_[Li6Mn6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.3700]
_cell_length_b [5.3700]
_cell_length_c [14.2139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li6 Mn6 F18]'
_cell_volume [354.9725]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.1431 1
Mn Mn1 6 0.0000 0.0000 0.3543 1
F F2 18 0.0082 0.7007 0.7501 1
] | 3.786 | 0.041 | 0.6043 | 0.0465 |
MP | Ca3AlN3 | data_[Ca12Al4N12]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9025]
_cell_length_b [6.1389]
_cell_length_c [9.8553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7892]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca3AlN3]
_chemical_formula_sum '[Ca12 Al4 N12]'
_cell_volume [416.6907]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0771 0.6412 0.6505 1
Ca Ca1 4 0.3541 0.2180 0.3058 1
Ca Ca2 4 0.3715 0.7063 0.4237 1
Al Al3 4 0.1602 0.0911 0.5603 1
N N4 4 0.1039 0.5378 0.8823 1
N N5 4 0.2593 0.1234 0.0289 1
N N6 4 0.3390 0.5683 0.1770 1
] | 2.457 | 0.0 | 0.5016 | 0.0 |
MP | Ru(C2N3)3 | data_[Ru4C24N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.0958]
_cell_length_b [13.4644]
_cell_length_c [11.3681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ru(C2N3)3]
_chemical_formula_sum '[Ru4 C24 N36]'
_cell_volume [1086.1115]
_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
[
Ru Ru0 4 0.0000 0.2809 0.2500 1
C C1 16 0.1591 0.1433 0.5953 1
C C2 8 0.1591 0.3703 0.7500 1
N N3 16 0.1901 0.6621 0.6328 1
N N4 8 0.0000 0.1198 0.5483 1
N N5 8 0.1905 0.1668 0.2500 1
N N6 4 0.0000 0.4167 0.7500 1
] | 0.676 | 0.33 | 0.2488 | 0.2232 |
MP | LiNi(PO3)4 | data_[Li4Ni4P16O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5433]
_cell_length_b [9.0904]
_cell_length_c [15.5255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8506]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiNi(PO3)4]
_chemical_formula_sum '[Li4 Ni4 P16 O48]'
_cell_volume [973.6924]
_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 0.1011 0.0790 0.5811 1
Ni Ni1 4 0.3509 0.6368 0.3532 1
P P2 4 0.0742 0.0630 0.3035 1
P P3 4 0.2279 0.7351 0.5464 1
P P4 4 0.3431 0.5542 0.7226 1
P P5 4 0.3683 0.2127 0.9278 1
O O6 4 0.0397 0.5826 0.8385 1
O O7 4 0.1041 0.6558 0.2443 1
O O8 4 0.1133 0.6272 0.0419 1
O O9 4 0.1837 0.6547 0.4555 1
O O10 4 0.1861 0.0548 0.2357 1
O O11 4 0.2018 0.6269 0.6227 1
O O12 4 0.2200 0.1532 0.3942 1
O O13 4 0.2825 0.0767 0.8716 1
O O14 4 0.4196 0.6627 0.8015 1
O O15 4 0.4271 0.1989 0.0321 1
O O16 4 0.4570 0.7220 0.0960 1
O O17 4 0.4903 0.0418 0.2091 1
] | 0.004 | 0.087 | 0.0051 | 0.0835 |
MP | BaTi(SiO3)3 | data_[Ba6Ti6Si18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [11.6303]
_cell_length_b [11.6303]
_cell_length_c [9.8904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [BaTi(SiO3)3]
_chemical_formula_sum '[Ba6 Ti6 Si18 O54]'
_cell_volume [1158.5837]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.4998 1
Ba Ba1 2 0.3333 0.6667 0.0258 1
Ba Ba2 2 0.3333 0.6667 0.5266 1
Ti Ti3 6 0.0004 0.3334 0.0172 1
Si Si4 6 0.0502 0.5475 0.2694 1
Si Si5 6 0.1201 0.8366 0.2622 1
Si Si6 6 0.1686 0.7861 0.7695 1
O O7 6 0.0435 0.8157 0.7744 1
O O8 6 0.0722 0.2526 0.3963 1
O O9 6 0.0769 0.2433 0.1237 1
O O10 6 0.0853 0.4998 0.4102 1
O O11 6 0.0860 0.4887 0.1370 1
O O12 6 0.1044 0.6221 0.7661 1
O O13 6 0.1493 0.7111 0.2604 1
O O14 6 0.1596 0.4137 0.6307 1
O O15 6 0.1625 0.4227 0.9047 1
] | 3.083 | 0.001 | 0.5547 | 0.0024 |
MP | Li3V4(OF3)3 | data_[Li6V8O6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1907]
_cell_length_b [5.5305]
_cell_length_c [17.3197]
_cell_angle_alpha [88.1174]
_cell_angle_beta [82.3259]
_cell_angle_gamma [62.0340]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3V4(OF3)3]
_chemical_formula_sum '[Li6 V8 O6 F18]'
_cell_volume [434.9485]
_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 0.0621 0.5456 0.3256 1
Li Li1 1 0.1984 0.8329 0.8007 1
Li Li2 1 0.3422 0.8991 0.4483 1
Li Li3 1 0.6545 0.6413 0.0517 1
Li Li4 1 0.8900 0.5542 0.6954 1
Li Li5 1 0.9027 0.9688 0.1798 1
V V6 1 0.2167 0.3773 0.1277 1
V V7 1 0.2524 0.8629 0.6285 1
V V8 1 0.5067 0.2876 0.7498 1
V V9 1 0.5372 0.7386 0.2478 1
V V10 1 0.7482 0.6372 0.8758 1
V V11 1 0.7590 0.0912 0.3735 1
V V12 1 0.9730 0.9943 0.9951 1
V V13 1 0.9879 0.5127 0.4990 1
O O14 1 0.2508 0.5783 0.6887 1
O O15 1 0.6678 0.4967 0.7858 1
O O16 1 0.7040 0.9472 0.2820 1
O O17 1 0.7667 0.7935 0.4349 1
O O18 1 0.8025 0.7927 0.9665 1
O O19 1 0.8114 0.6129 0.1528 1
F F20 1 0.1671 0.2107 0.0368 1
F F21 1 0.1792 0.4281 0.8426 1
F F22 1 0.2120 0.7085 0.5273 1
F F23 1 0.2148 0.8594 0.3470 1
F F24 1 0.2273 0.0544 0.1891 1
F F25 1 0.2447 0.6993 0.0667 1
F F26 1 0.2465 0.1685 0.5540 1
F F27 1 0.2973 0.8665 0.9017 1
F F28 1 0.3021 0.3175 0.4042 1
F F29 1 0.3043 0.5304 0.2229 1
F F30 1 0.3133 0.0456 0.7203 1
F F31 1 0.6666 0.1662 0.0988 1
F F32 1 0.7069 0.6614 0.5980 1
F F33 1 0.7313 0.3434 0.9494 1
F F34 1 0.7707 0.9425 0.8062 1
F F35 1 0.7828 0.4123 0.3123 1
F F36 1 0.8229 0.2701 0.4633 1
F F37 1 0.8282 0.1125 0.6555 1
] | 0.14 | 0.094 | 0.0831 | 0.0886 |
MP | C | data_[C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [4.8769]
_cell_length_b [4.8769]
_cell_length_c [4.8769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [C]
_chemical_formula_sum '[C16]'
_cell_volume [115.9951]
_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 0.1626 0.1626 0.1626 1
] | 3.006 | 0.766 | 0.5487 | 0.3877 |
MP | P2Pb3O8 | data_[P6Pb9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.5642]
_cell_length_b [5.5642]
_cell_length_c [20.5312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [P2Pb3O8]
_chemical_formula_sum '[P6 Pb9 O24]'
_cell_volume [550.4885]
_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
[
P P0 6 0.0000 0.0000 0.4033 1
Pb Pb1 6 0.0000 0.0000 0.2134 1
Pb Pb2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0278 0.5139 0.2377 1
O O4 6 0.0000 0.0000 0.3279 1
] | 3.352 | 0.036 | 0.5748 | 0.042 |
MP | LiMg2H7Os | data_[Li2Mg4H14Os2]
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
H 2.2000 0.2500 0.0000
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.7165]
_cell_length_b [4.7165]
_cell_length_c [10.7863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [LiMg2H7Os]
_chemical_formula_sum '[Li2 Mg4 H14 Os2]'
_cell_volume [207.7956]
_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 0.2500 1
Mg Mg1 4 0.3333 0.6667 0.0759 1
H H2 12 0.1667 0.3333 0.5952 1
Os Os3 2 0.0000 0.0000 0.0000 1
H H4 2 0.3333 0.6667 0.2500 1
] | 3.307 | 0.016 | 0.5715 | 0.0221 |
MP | MnZn2Pt | data_[Mn2Zn4Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.0405]
_cell_length_b [10.6892]
_cell_length_c [14.8214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MnZn2Pt]
_chemical_formula_sum '[Mn2 Zn4 Pt2]'
_cell_volume [1590.6983]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
Zn Zn1 4 0.2388 0.5000 0.5000 1
Pt Pt2 2 0.0000 0.5000 0.5000 1
] | 0.068 | 2.011 | 0.0479 | 0.6582 |
MP | Li2FeF4 | data_[Li32Fe16F64]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [12.2997]
_cell_length_b [12.2997]
_cell_length_c [8.3734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Li2FeF4]
_chemical_formula_sum '[Li32 Fe16 F64]'
_cell_volume [1266.7547]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.1314 0.6314 0.2500 1
Li Li1 16 0.1402 0.2500 0.6250 1
Fe Fe2 16 0.0000 0.1325 0.3517 1
F F3 32 0.1270 0.2422 0.3850 1
F F4 16 0.0000 0.1225 0.6056 1
F F5 16 0.0000 0.1277 0.1187 1
] | 3.714 | 0.026 | 0.5996 | 0.0325 |
MP | Li2Fe3F8 | data_[Li4Fe6F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.3661]
_cell_length_b [9.7826]
_cell_length_c [6.2121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Li2Fe3F8]
_chemical_formula_sum '[Li4 Fe6 F16]'
_cell_volume [326.1027]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0145 0.3078 0.5000 1
Fe Fe1 4 0.0000 0.0000 0.2316 1
Fe Fe2 2 0.0000 0.5000 0.0000 1
F F3 8 0.1794 0.3901 0.2416 1
F F4 4 0.1520 0.1161 0.5000 1
F F5 4 0.1690 0.1215 0.0000 1
] | 3.163 | 0.054 | 0.5608 | 0.0577 |
MP | K2Mo(I2O7)2 | data_[K8Mo4I16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.1406]
_cell_length_b [6.3390]
_cell_length_c [17.8188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Mo(I2O7)2]
_chemical_formula_sum '[K8 Mo4 I16 O56]'
_cell_volume [1452.7775]
_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 0.1811 0.0019 0.4615 1
Mo Mo1 4 0.0000 0.1098 0.7500 1
I I2 8 0.0359 0.4166 0.5904 1
I I3 8 0.2114 0.4843 0.3203 1
O O4 8 0.0196 0.1790 0.8605 1
O O5 8 0.0513 0.3239 1.0000 1
O O6 8 0.1066 0.0605 0.2604 1
O O7 8 0.1085 0.3894 0.7453 1
O O8 8 0.1350 0.4012 0.3904 1
O O9 8 0.1544 0.2822 0.5800 1
O O10 8 0.2254 0.2137 0.1310 1
] | 2.939 | 0.0 | 0.5434 | 0.0 |
MP | SiO2 | data_[Si8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.3029]
_cell_length_b [7.3177]
_cell_length_c [7.3289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si8 O16]'
_cell_volume [391.6592]
_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
[
Si Si0 4 0.0012 0.5239 0.4835 1
Si Si1 4 0.2327 0.7445 0.7747 1
O O2 4 0.0796 0.6650 0.6355 1
O O3 4 0.1134 0.1389 0.1665 1
O O4 4 0.1325 0.8746 0.9228 1
O O5 4 0.1715 0.4240 0.3824 1
] | 5.488 | 0.009 | 0.6965 | 0.014 |
MP | LiTiSn(PO4)3 | data_[Li6Ti6Sn6P18O72]
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
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.6907]
_cell_length_b [8.6907]
_cell_length_c [21.4894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [LiTiSn(PO4)3]
_chemical_formula_sum '[Li6 Ti6 Sn6 P18 O72]'
_cell_volume [1405.6197]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.4985 1
Ti Ti1 6 0.0000 0.0000 0.3581 1
Sn Sn2 6 0.0000 0.0000 0.1432 1
P P3 18 0.0416 0.3725 0.4175 1
O O4 18 0.0048 0.2009 0.6908 1
O O5 18 0.0218 0.1854 0.4189 1
O O6 18 0.1490 0.4763 0.4757 1
O O7 18 0.1657 0.4783 0.7471 1
] | 2.512 | 0.007 | 0.5067 | 0.0115 |
MP | KTa(BO3)2 | data_[K2Ta2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.4963]
_cell_length_b [3.9556]
_cell_length_c [9.4724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [KTa(BO3)2]
_chemical_formula_sum '[K2 Ta2 B4 O12]'
_cell_volume [280.8747]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.4762 0.6434 1
Ta Ta1 2 0.0000 0.1754 0.2435 1
B B2 4 0.1664 0.9811 0.9562 1
O O3 4 0.1841 0.1231 0.0866 1
O O4 4 0.1907 0.1483 0.3858 1
O O5 2 0.0000 0.6451 0.2416 1
O O6 2 0.0000 0.9526 0.8875 1
] | 3.614 | 0.0 | 0.593 | 0.0 |
MP | Xe | data_[Xe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Xe 2.6000 2.16 0.6200
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6615]
_cell_length_b [6.6615]
_cell_length_c [6.6615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Xe]
_chemical_formula_sum '[Xe4]'
_cell_volume [295.6047]
_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
[
Xe Xe0 4 0.0000 0.0000 0.0000 1
] | 6.209 | 0.006 | 0.7278 | 0.0101 |
MP | Li2TiFe2O5 | data_[Li4Ti2Fe4O10]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1879]
_cell_length_b [5.1898]
_cell_length_c [7.9554]
_cell_angle_alpha [71.1790]
_cell_angle_beta [83.6804]
_cell_angle_gamma [70.6311]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2TiFe2O5]
_chemical_formula_sum '[Li4 Ti2 Fe4 O10]'
_cell_volume [191.2609]
_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 0.4976 0.4965 0.0046 1
Li Li1 1 0.4999 0.9004 0.1977 1
Li Li2 1 0.9992 0.2035 0.5916 1
Li Li3 1 0.9998 0.4018 0.1984 1
Ti Ti4 1 0.4970 0.3029 0.3858 1
Ti Ti5 1 0.9999 0.0013 0.0055 1
Fe Fe6 1 0.0023 0.8017 0.3933 1
Fe Fe7 1 0.5007 0.0966 0.8056 1
Fe Fe8 1 0.5012 0.6989 0.6041 1
Fe Fe9 1 0.9963 0.5998 0.8014 1
O O10 1 0.2269 0.2237 0.0043 1
O O11 1 0.2382 0.8452 0.8125 1
O O12 1 0.2568 0.6423 0.1999 1
O O13 1 0.2624 0.4363 0.5875 1
O O14 1 0.2660 0.0702 0.3974 1
O O15 1 0.7282 0.5399 0.4040 1
O O16 1 0.7412 0.9745 0.5842 1
O O17 1 0.7453 0.1584 0.2000 1
O O18 1 0.7700 0.3296 0.8196 1
O O19 1 0.7712 0.7765 0.0027 1
] | 1.482 | 0.049 | 0.3912 | 0.0535 |
MP | HoCuO2 | data_[Ho3Cu3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5330]
_cell_length_b [3.5330]
_cell_length_c [17.1716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [HoCuO2]
_chemical_formula_sum '[Ho3 Cu3 O6]'
_cell_volume [185.6217]
_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
[
Ho Ho0 3 -0.0000 -0.0000 0.5000 1
Cu Cu1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.1067 1
] | 2.557 | 0.004 | 0.5108 | 0.0073 |
MP | KNaMg5(Si2O5)6 | data_[K2Na2Mg10Si24O60]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [10.3525]
_cell_length_b [10.3525]
_cell_length_c [14.1778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [KNaMg5(Si2O5)6]
_chemical_formula_sum '[K2 Na2 Mg10 Si24 O60]'
_cell_volume [1315.9304]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Na Na1 2 0.3333 0.6667 0.2500 1
Mg Mg2 6 0.0000 0.5046 0.0000 1
Mg Mg3 4 0.3333 0.6667 0.9948 1
Si Si4 12 0.1133 0.3469 0.6363 1
Si Si5 12 0.1150 0.7689 0.1360 1
O O6 12 0.0553 0.2681 0.1052 1
O O7 12 0.0575 0.7767 0.6081 1
O O8 12 0.1524 0.4960 0.5792 1
O O9 12 0.1598 0.6600 0.0822 1
O O10 6 0.1171 0.3646 0.7500 1
O O11 6 0.1364 0.7586 0.2500 1
] | 4.748 | 0.0 | 0.6602 | 0.0 |
MP | LiFeF3 | data_[Li4Fe4F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [2.9476]
_cell_length_b [9.7133]
_cell_length_c [7.1690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li4 Fe4 F12]'
_cell_volume [205.2516]
_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 0.0000 0.0000 1
Fe Fe1 4 0.0000 0.2490 0.7500 1
F F2 8 0.0000 0.3566 0.0694 1
F F3 4 0.0000 0.0945 0.2500 1
] | 3.586 | 0.088 | 0.5911 | 0.0842 |
MP | Li2Cr2Si2O7 | data_[Li8Cr8Si8O28]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6291]
_cell_length_b [13.6453]
_cell_length_c [9.8093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6254]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Cr2Si2O7]
_chemical_formula_sum '[Li8 Cr8 Si8 O28]'
_cell_volume [620.0156]
_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 0.0230 0.2489 0.3176 1
Li Li1 4 0.2668 0.1523 0.6157 1
Cr Cr2 4 0.1804 0.5086 0.8249 1
Cr Cr3 4 0.4485 0.0832 0.0991 1
Si Si4 4 0.2148 0.6153 0.5442 1
Si Si5 4 0.3633 0.6782 0.0527 1
O O6 4 0.0787 0.6439 0.8692 1
O O7 4 0.0892 0.1659 0.0151 1
O O8 4 0.2062 0.5305 0.4183 1
O O9 4 0.2902 0.6620 0.1895 1
O O10 4 0.3361 0.1298 0.4090 1
O O11 4 0.4026 0.5665 0.7298 1
O O12 4 0.4239 0.7024 0.5454 1
] | 1.106 | 0.102 | 0.3335 | 0.0943 |
MP | AlBiSe4 | data_[Al4Bi4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-42c]
_cell_length_a [7.3484]
_cell_length_b [7.3484]
_cell_length_c [12.2768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [112]
_chemical_formula_structural [AlBiSe4]
_chemical_formula_sum '[Al4 Bi4 Se16]'
_cell_volume [662.9288]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.0000 1
Al Al1 2 0.5000 0.5000 0.2500 1
Bi Bi2 4 0.0000 0.5000 0.0472 1
Se Se3 8 0.1855 0.2254 0.8997 1
Se Se4 8 0.2800 0.2900 0.1641 1
] | 0.019 | 0.195 | 0.0176 | 0.1532 |
MP | Ba6Ti5S15O | data_[Ba24Ti20S60O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [6.7725]
_cell_length_b [15.8166]
_cell_length_c [24.0121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Ba6Ti5S15O]
_chemical_formula_sum '[Ba24 Ti20 S60 O4]'
_cell_volume [2572.1131]
_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 0.2000 0.3554 0.4829 1
Ba Ba1 8 0.2063 0.1084 0.6638 1
Ba Ba2 8 0.2197 0.4008 0.6779 1
Ti Ti3 8 0.1921 0.7432 0.6950 1
Ti Ti4 8 0.2393 0.1283 0.4054 1
Ti Ti5 4 0.1739 0.0000 0.5000 1
S S6 8 0.0229 0.2381 0.1157 1
S S7 8 0.0449 0.2628 0.8902 1
S S8 8 0.0464 0.0174 0.0736 1
S S9 8 0.0464 0.4859 0.9274 1
S S10 8 0.2034 0.1526 0.5064 1
S S11 8 0.2087 0.4006 0.3038 1
S S12 8 0.2147 0.0883 0.3092 1
S S13 4 0.0000 0.2557 0.7500 1
O O14 4 0.0000 0.2438 0.2500 1
] | 0.696 | 0.0 | 0.2534 | 0.0 |
MP | H6CIN | data_[H12C2I2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1838]
_cell_length_b [5.1800]
_cell_length_c [9.1722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1209]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [H6CIN]
_chemical_formula_sum '[H12 C2 I2 N2]'
_cell_volume [246.2925]
_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 0.1501 0.5768 0.4030 1
H H1 4 0.3452 0.5887 0.1630 1
H H2 2 0.0638 0.7500 0.1622 1
H H3 2 0.4501 0.7500 0.4032 1
C C4 2 0.2503 0.7500 0.3653 1
I I5 2 0.2540 0.7500 0.8106 1
N N6 2 0.2498 0.7500 0.2030 1
] | 4.137 | 0.058 | 0.626 | 0.061 |
MP | SrCa2I6 | data_[Sr3Ca6I18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [13.7612]
_cell_length_b [13.7612]
_cell_length_c [7.2246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [SrCa2I6]
_chemical_formula_sum '[Sr3 Ca6 I18]'
_cell_volume [1184.8376]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3333 0.6667 0.4971 1
Sr Sr1 1 0.0000 0.0000 0.0000 1
Ca Ca2 3 0.0000 0.3161 0.5000 1
Ca Ca3 3 0.0000 0.6503 0.0000 1
I I4 6 0.0987 0.8693 0.7491 1
I I5 6 0.1046 0.5367 0.7491 1
I I6 6 0.2165 0.4364 0.2482 1
] | 3.675 | 0.047 | 0.597 | 0.0518 |
MP | Li2CoO2 | data_[Li2Co1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.1530]
_cell_length_b [3.1530]
_cell_length_c [5.1243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li2CoO2]
_chemical_formula_sum '[Li2 Co1 O2]'
_cell_volume [44.1179]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3333 0.6667 0.6425 1
Co Co1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.2371 1
] | 2.545 | 0.027 | 0.5097 | 0.0335 |
MP | K2Ag2GeS4 | data_[K16Ag16Ge8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.4210]
_cell_length_b [13.6265]
_cell_length_c [21.3209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [K2Ag2GeS4]
_chemical_formula_sum '[K16 Ag16 Ge8 S32]'
_cell_volume [1865.4900]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 16 0.0000 0.0000 0.3129 1
Ag Ag1 16 0.0000 0.0000 0.0748 1
Ge Ge2 8 0.0000 0.0000 0.5000 1
S S3 32 0.0575 0.1488 0.8106 1
] | 1.688 | 0.0 | 0.4184 | 0.0 |
MP | K2Co3H6S3O16 | data_[K8Co12H24S12O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
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 [Cmc2_1]
_cell_length_a [17.9680]
_cell_length_b [7.7002]
_cell_length_c [9.9140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2Co3H6S3O16]
_chemical_formula_sum '[K8 Co12 H24 S12 O64]'
_cell_volume [1371.6732]
_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 0.1928 0.0421 0.7303 1
Co Co1 8 0.0854 0.4666 0.1857 1
Co Co2 4 0.0000 0.1981 0.4708 1
H H3 8 0.0845 0.1794 0.0245 1
H H4 8 0.1650 0.2643 0.0210 1
H H5 4 0.0000 0.2032 0.2231 1
H H6 4 0.0000 0.4757 0.9713 1
S S7 8 0.1749 0.3061 0.4564 1
S S8 4 0.0000 0.1834 0.7903 1
O O9 8 0.0680 0.2936 0.7902 1
O O10 8 0.1168 0.1655 0.4635 1
O O11 8 0.1221 0.2378 0.0811 1
O O12 8 0.1595 0.4255 0.3421 1
O O13 8 0.1759 0.4034 0.5870 1
O O14 8 0.2484 0.2235 0.4350 1
O O15 4 0.0000 0.0639 0.6717 1
O O16 4 0.0000 0.0801 0.9189 1
O O17 4 0.0000 0.3133 0.2727 1
O O18 4 0.0000 0.4509 0.5515 1
] | 0.024 | 0.013 | 0.0212 | 0.0188 |
MP | Sm(ClO)3 | data_[Sm4Cl12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.4310]
_cell_length_b [8.7705]
_cell_length_c [4.7898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sm(ClO)3]
_chemical_formula_sum '[Sm4 Cl12 O12]'
_cell_volume [690.2449]
_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
[
Sm Sm0 4 0.0220 0.2500 0.4393 1
Cl Cl1 8 0.0799 0.5381 0.2723 1
Cl Cl2 4 0.1678 0.2500 0.6573 1
O O3 8 0.1781 0.6794 0.7482 1
O O4 4 0.0147 0.2500 0.9261 1
] | 0.26 | 0.672 | 0.1308 | 0.3576 |
MP | B6H10C2SBr | data_[B48H80C16S8Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.7483]
_cell_length_b [9.8919]
_cell_length_c [19.3553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [B6H10C2SBr]
_chemical_formula_sum '[B48 H80 C16 S8 Br8]'
_cell_volume [1866.4175]
_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
[
B B0 4 0.0124 0.3885 0.3602 1
B B1 4 0.0166 0.5725 0.4773 1
B B2 4 0.0201 0.9005 0.0492 1
B B3 4 0.0576 0.0388 0.1041 1
B B4 4 0.0688 0.5515 0.3306 1
B B5 4 0.0721 0.6643 0.4032 1
B B6 4 0.1355 0.3268 0.4202 1
B B7 4 0.1370 0.4411 0.4909 1
B B8 4 0.1895 0.4202 0.3470 1
B B9 4 0.1948 0.6019 0.4634 1
B B10 4 0.2258 0.5893 0.3734 1
B B11 4 0.2316 0.5494 0.9283 1
H H12 4 0.0309 0.5409 0.6280 1
H H13 4 0.0438 0.1279 0.9770 1
H H14 4 0.0456 0.5910 0.2734 1
H H15 4 0.0489 0.7825 0.3970 1
H H16 4 0.0501 0.8132 0.1763 1
H H17 4 0.0522 0.9381 0.5606 1
H H18 4 0.0558 0.8803 0.8798 1
H H19 4 0.0662 0.4058 0.6886 1
H H20 4 0.0848 0.9908 0.6941 1
H H21 4 0.0897 0.5747 0.0828 1
H H22 4 0.1062 0.8338 0.0211 1
H H23 4 0.1160 0.5830 0.9393 1
H H24 4 0.1602 0.2088 0.4268 1
H H25 4 0.1660 0.5676 0.1671 1
H H26 4 0.1819 0.0618 0.5386 1
H H27 4 0.1907 0.8922 0.5044 1
H H28 4 0.1968 0.4328 0.1063 1
H H29 4 0.2159 0.1149 0.6747 1
H H30 4 0.2399 0.3249 0.9999 1
H H31 4 0.2484 0.9832 0.7368 1
C C32 4 0.0396 0.4315 0.6349 1
C C33 4 0.1608 0.9551 0.5486 1
C C34 4 0.1794 0.5412 0.1124 1
C C35 4 0.1953 0.0099 0.6887 1
S S36 4 0.1742 0.3667 0.5803 1
S S37 4 0.2405 0.1010 0.1221 1
Br Br38 4 0.1326 0.2969 0.8265 1
Br Br39 4 0.2049 0.6687 0.7716 1
] | 4.517 | 0.023 | 0.6478 | 0.0295 |
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