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 | Al2InN3 | data_[Al8In4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.8345]
_cell_length_b [5.6553]
_cell_length_c [5.2476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Al2InN3]
_chemical_formula_sum '[Al8 In4 N12]'
_cell_volume [291.8559]
_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 8 0.1717 0.1632 0.9917 1
In In1 4 0.0000 0.3219 0.4868 1
N N2 8 0.1854 0.1482 0.3556 1
N N3 4 0.0000 0.2979 0.9065 1
] | 2.164 | 0.005 | 0.4727 | 0.0088 |
MP | LiNiP2O7 | data_[Li4Ni4P8O28]
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 [Cc]
_cell_length_a [15.2280]
_cell_length_b [5.0472]
_cell_length_c [8.6043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0796]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiNiP2O7]
_chemical_formula_sum '[Li4 Ni4 P8 O28]'
_cell_volume [617.0627]
_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 0.1985 0.3278 0.0406 1
Ni Ni1 4 0.4989 0.0171 0.4956 1
P P2 4 0.0972 0.1474 0.3107 1
P P3 4 0.4006 0.3450 0.6949 1
O O4 4 0.0928 0.3709 0.4351 1
O O5 4 0.0966 0.2845 0.1474 1
O O6 4 0.1763 0.0400 0.8826 1
O O7 4 0.3196 0.4713 0.1399 1
O O8 4 0.4032 0.1706 0.8448 1
O O9 4 0.4065 0.1629 0.5529 1
O O10 4 0.4985 0.4844 0.2595 1
] | 0.576 | 0.181 | 0.2248 | 0.145 |
MP | HoAsO4 | data_[Ho4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.1237]
_cell_length_b [7.1237]
_cell_length_c [6.3425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [HoAsO4]
_chemical_formula_sum '[Ho4 As4 O16]'
_cell_volume [321.8669]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.0000 0.0000 1
As As1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1819 0.3218 1
] | 3.609 | 0.0 | 0.5926 | 0.0 |
MP | Cd4P6SN12 | data_[Cd8P12S2N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [8.5583]
_cell_length_b [8.5583]
_cell_length_c [8.5583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Cd4P6SN12]
_chemical_formula_sum '[Cd8 P12 S2 N24]'
_cell_volume [626.8567]
_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
[
Cd Cd0 8 0.1681 0.8319 0.8319 1
P P1 12 0.0000 0.2500 0.5000 1
S S2 2 0.0000 0.0000 0.0000 1
N N3 24 0.0699 0.3551 0.6449 1
] | 2.99 | 0.0 | 0.5474 | 0.0 |
MP | WO5 | data_[W4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [10.5073]
_cell_length_b [3.8610]
_cell_length_c [12.2502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2019]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [WO5]
_chemical_formula_sum '[W4 O20]'
_cell_volume [489.1129]
_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
[
W W0 2 0.1353 0.0095 0.0369 1
W W1 2 0.1358 0.4570 0.5355 1
O O2 2 0.0729 0.5096 0.0209 1
O O3 2 0.0737 0.9569 0.5193 1
O O4 2 0.2149 0.0061 0.1738 1
O O5 2 0.2152 0.4584 0.6724 1
O O6 2 0.2500 0.0078 0.9513 1
O O7 2 0.2508 0.4589 0.4501 1
O O8 2 0.4558 0.5351 0.8680 1
O O9 2 0.4869 0.3143 0.1297 1
O O10 2 0.4880 0.2373 0.6287 1
O O11 2 0.4894 0.0492 0.3769 1
] | 1.451 | 0.434 | 0.3868 | 0.2692 |
MP | Cu3B6H2O13 | data_[Cu24B48H16O104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [16.3095]
_cell_length_b [16.6979]
_cell_length_c [5.6905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Cu3B6H2O13]
_chemical_formula_sum '[Cu24 B48 H16 O104]'
_cell_volume [1549.7068]
_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
[
Cu Cu0 16 0.0891 0.1709 0.8719 1
Cu Cu1 8 0.0000 0.0000 0.2608 1
B B2 16 0.0177 0.3321 0.9404 1
B B3 16 0.0835 0.2703 0.3004 1
B B4 16 0.1224 0.3770 0.6204 1
H H5 16 0.0224 0.0432 0.7338 1
O O6 16 0.0022 0.2489 0.8674 1
O O7 16 0.0420 0.3846 0.7393 1
O O8 16 0.0599 0.1368 0.5430 1
O O9 16 0.0824 0.3327 0.1188 1
O O10 16 0.1161 0.0482 0.2511 1
O O11 16 0.1212 0.1957 0.2026 1
O O12 8 0.0000 0.0000 0.6388 1
] | 0.361 | 0.042 | 0.1647 | 0.0474 |
MP | BaZrF6 | data_[Ba4Zr4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6830]
_cell_length_b [9.7208]
_cell_length_c [9.3363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.3523]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaZrF6]
_chemical_formula_sum '[Ba4 Zr4 F24]'
_cell_volume [482.1384]
_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 0.4091 0.1804 0.1359 1
Zr Zr1 4 0.1190 0.5356 0.8656 1
F F2 4 0.0169 0.6230 0.0290 1
F F3 4 0.0711 0.6041 0.6410 1
F F4 4 0.1654 0.1520 0.2894 1
F F5 4 0.2702 0.0390 0.8224 1
F F6 4 0.3195 0.7166 0.9688 1
F F7 4 0.4472 0.0318 0.6151 1
] | 6.33 | 0.0 | 0.7327 | 0.0 |
MP | K6Te2P6(H4O11)3 | data_[K36Te12P36H72O198]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
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 [R-3c]
_cell_length_a [13.2329]
_cell_length_b [13.2329]
_cell_length_c [34.9749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [K6Te2P6(H4O11)3]
_chemical_formula_sum '[K36 Te12 P36 H72 O198]'
_cell_volume [5303.9009]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 18 0.0000 0.4362 0.7500 1
K K1 18 0.0000 0.5000 0.5000 1
Te Te2 12 0.0000 0.0000 0.1390 1
P P3 36 0.0380 0.2268 0.9844 1
H H4 36 0.0513 0.9015 0.4120 1
H H5 36 0.0913 0.2048 0.1668 1
O O6 36 0.0127 0.2133 0.5549 1
O O7 36 0.0131 0.4188 0.8314 1
O O8 36 0.0336 0.1346 0.6706 1
O O9 36 0.0368 0.1366 0.3927 1
O O10 36 0.0525 0.1904 0.4839 1
O O11 18 0.0000 0.2111 0.7500 1
] | 0.356 | 0.143 | 0.1631 | 0.1217 |
MP | Li3Co2(SiO4)2 | data_[Li12Co8Si8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.7836]
_cell_length_b [9.9245]
_cell_length_c [9.9675]
_cell_angle_alpha [95.4951]
_cell_angle_beta [116.0859]
_cell_angle_gamma [115.9764]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Co2(SiO4)2]
_chemical_formula_sum '[Li12 Co8 Si8 O32]'
_cell_volume [729.8835]
_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 1 0.0070 0.3198 0.1817 1
Li Li1 1 0.1356 0.2028 0.4645 1
Li Li2 1 0.1968 0.7020 0.2292 1
Li Li3 1 0.2470 0.0070 0.7495 1
Li Li4 1 0.3779 0.7993 0.0447 1
Li Li5 1 0.4858 0.6504 0.3251 1
Li Li6 1 0.5114 0.3428 0.6763 1
Li Li7 1 0.6222 0.1983 0.9576 1
Li Li8 1 0.7562 0.9955 0.2512 1
Li Li9 1 0.8103 0.2838 0.7898 1
Li Li10 1 0.8651 0.7987 0.5404 1
Li Li11 1 0.9944 0.6791 0.8184 1
Co Co12 1 0.0001 0.4016 0.5954 1
Co Co13 1 0.0065 0.0964 0.9059 1
Co Co14 1 0.4972 0.9011 0.5936 1
Co Co15 1 0.4975 0.4013 0.0926 1
Co Co16 1 0.5022 0.6023 0.9015 1
Co Co17 1 0.5048 0.1039 0.4049 1
Co Co18 1 0.9956 0.9008 0.0963 1
Co Co19 1 0.9964 0.5970 0.4059 1
Si Si20 1 0.1730 0.4664 0.9640 1
Si Si21 1 0.1752 0.9621 0.4543 1
Si Si22 1 0.3177 0.5336 0.5314 1
Si Si23 1 0.3254 0.0343 0.0423 1
Si Si24 1 0.6766 0.9658 0.9598 1
Si Si25 1 0.6782 0.4651 0.4660 1
Si Si26 1 0.8261 0.0403 0.5447 1
Si Si27 1 0.8267 0.5363 0.0314 1
O O28 1 0.0354 0.3022 0.9737 1
O O29 1 0.0373 0.4782 0.7947 1
O O30 1 0.0392 0.9811 0.2931 1
O O31 1 0.0571 0.8126 0.4924 1
O O32 1 0.1772 0.5610 0.5685 1
O O33 1 0.1795 0.0567 0.0696 1
O O34 1 0.2044 0.3684 0.3876 1
O O35 1 0.2288 0.8717 0.8980 1
O O36 1 0.2786 0.6263 0.1160 1
O O37 1 0.2876 0.1272 0.6024 1
O O38 1 0.3090 0.9265 0.4130 1
O O39 1 0.3241 0.4506 0.9395 1
O O40 1 0.4257 0.6884 0.4925 1
O O41 1 0.4369 0.1860 0.0018 1
O O42 1 0.4508 0.5209 0.7019 1
O O43 1 0.4575 0.0182 0.2089 1
O O44 1 0.5494 0.4799 0.3024 1
O O45 1 0.5522 0.9900 0.8019 1
O O46 1 0.5589 0.8062 0.9945 1
O O47 1 0.5614 0.3017 0.4987 1
O O48 1 0.6751 0.5590 0.0484 1
O O49 1 0.6923 0.0835 0.5792 1
O O50 1 0.7120 0.8804 0.3902 1
O O51 1 0.7207 0.3759 0.8800 1
O O52 1 0.7756 0.1225 0.1123 1
O O53 1 0.7926 0.6247 0.6170 1
O O54 1 0.8190 0.4286 0.4388 1
O O55 1 0.8228 0.9359 0.9406 1
O O56 1 0.9471 0.1976 0.5106 1
O O57 1 0.9595 0.0180 0.6985 1
O O58 1 0.9595 0.7037 0.0163 1
O O59 1 0.9641 0.5291 0.1983 1
] | 0.518 | 0.098 | 0.2099 | 0.0914 |
MP | Sc2Te3 | data_[Sc32Te48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.3227]
_cell_length_b [11.7494]
_cell_length_c [24.8349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Sc2Te3]
_chemical_formula_sum '[Sc32 Te48]'
_cell_volume [2428.5326]
_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
[
Sc Sc0 16 0.0000 0.0000 0.0820 1
Sc Sc1 16 0.0000 0.0000 0.2496 1
Te Te2 32 0.0008 0.2504 0.4170 1
Te Te3 16 0.0024 0.2500 0.7500 1
] | 0.013 | 0.001 | 0.013 | 0.0024 |
MP | Gd2GeMoO8 | data_[Gd4Ge2Mo2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ge 2.0100 1.2500 0.7700
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.1965]
_cell_length_b [5.1965]
_cell_length_c [11.2972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Gd2GeMoO8]
_chemical_formula_sum '[Gd4 Ge2 Mo2 O16]'
_cell_volume [305.0653]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 2 0.0000 0.0000 0.5000 1
Gd Gd1 2 0.0000 0.5000 0.2500 1
Ge Ge2 2 0.0000 0.5000 0.7500 1
Mo Mo3 2 0.0000 0.0000 0.0000 1
O O4 8 0.1531 0.7413 0.0810 1
O O5 8 0.1639 0.2570 0.6646 1
] | 2.479 | 0.0 | 0.5036 | 0.0 |
MP | Rb2Mn(Cl2O)2 | data_[Rb2Mn1Cl4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9578]
_cell_length_b [6.8218]
_cell_length_c [6.8591]
_cell_angle_alpha [60.8738]
_cell_angle_beta [84.4494]
_cell_angle_gamma [86.7773]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2Mn(Cl2O)2]
_chemical_formula_sum '[Rb2 Mn1 Cl4 O2]'
_cell_volume [242.3698]
_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
[
Rb Rb0 2 0.2430 0.1353 0.1720 1
Mn Mn1 1 0.0000 0.5000 0.5000 1
Cl Cl2 2 0.2117 0.6407 0.1484 1
Cl Cl3 2 0.2369 0.1783 0.6473 1
O O4 2 0.1709 0.6416 0.5791 1
] | 0.358 | 0.334 | 0.1637 | 0.2251 |
MP | Li2Mn2P4H3O16 | data_[Li2Mn2P4H3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8640]
_cell_length_b [7.3913]
_cell_length_c [8.2183]
_cell_angle_alpha [92.1220]
_cell_angle_beta [90.1680]
_cell_angle_gamma [104.4430]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Mn2P4H3O16]
_chemical_formula_sum '[Li2 Mn2 P4 H3 O16]'
_cell_volume [285.9038]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.3904 0.8491 0.1395 1
Li Li1 1 0.5853 0.1428 0.8664 1
Mn Mn2 1 0.4974 0.0013 0.5027 1
Mn Mn3 1 0.9920 0.4977 0.9988 1
P P4 1 0.1138 0.2660 0.6584 1
P P5 1 0.3733 0.2501 0.1504 1
P P6 1 0.6192 0.7524 0.8513 1
P P7 1 0.8737 0.7381 0.3447 1
H H8 1 0.4281 0.5033 0.5445 1
H H9 1 0.6740 0.4252 0.3788 1
H H10 1 0.9565 0.9824 0.0003 1
O O11 1 0.0041 0.3007 0.8323 1
O O12 1 0.1275 0.8527 0.4424 1
O O13 1 0.1580 0.3745 0.1618 1
O O14 1 0.2298 0.4597 0.5833 1
O O15 1 0.2468 0.0576 0.0659 1
O O16 1 0.3448 0.1551 0.6732 1
O O17 1 0.3631 0.6590 0.9592 1
O O18 1 0.4882 0.2330 0.3218 1
O O19 1 0.5440 0.8112 0.6872 1
O O20 1 0.6203 0.3435 0.0336 1
O O21 1 0.6495 0.8547 0.3277 1
O O22 1 0.7349 0.5560 0.4374 1
O O23 1 0.7457 0.9399 0.9591 1
O O24 1 0.8340 0.6303 0.8380 1
O O25 1 0.8651 0.1573 0.5525 1
O O26 1 0.9707 0.6878 0.1724 1
] | 0.881 | 0.036 | 0.2924 | 0.042 |
MP | K9Ni2O7 | data_[K36Ni8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [11.0215]
_cell_length_b [11.0215]
_cell_length_c [11.0215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K9Ni2O7]
_chemical_formula_sum '[K36 Ni8 O28]'
_cell_volume [1338.8365]
_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 12 0.0036 0.7103 0.6621 1
K K1 12 0.0389 0.2175 0.3340 1
K K2 4 0.0661 0.9339 0.4339 1
K K3 4 0.0977 0.4023 0.5977 1
K K4 4 0.2286 0.7714 0.2714 1
Ni Ni5 4 0.0751 0.0751 0.0751 1
Ni Ni6 4 0.0970 0.5970 0.9030 1
O O7 12 0.0572 0.6826 0.4198 1
O O8 12 0.0649 0.1582 0.5916 1
O O9 4 0.1982 0.6982 0.8018 1
] | 0.504 | 0.0 | 0.2061 | 0.0 |
MP | CsMn(PO3)6 | data_[Cs1Mn1P6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3320]
_cell_length_b [9.0898]
_cell_length_c [9.3981]
_cell_angle_alpha [82.6643]
_cell_angle_beta [75.2960]
_cell_angle_gamma [74.4431]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsMn(PO3)6]
_chemical_formula_sum '[Cs1 Mn1 P6 O18]'
_cell_volume [423.5717]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Mn Mn1 1 0.5000 0.0000 0.5000 1
P P2 2 0.1395 0.7843 0.4574 1
P P3 2 0.2503 0.2390 0.2556 1
P P4 2 0.3752 0.5540 0.2294 1
O O5 2 0.0333 0.7273 0.6255 1
O O6 2 0.0727 0.0994 0.6026 1
O O7 2 0.2034 0.6236 0.3833 1
O O8 2 0.2134 0.2334 0.1064 1
O O9 2 0.2594 0.6300 0.0996 1
O O10 2 0.3395 0.4313 0.8034 1
O O11 2 0.3627 0.3824 0.2733 1
O O12 2 0.4055 0.8196 0.4475 1
O O13 2 0.4424 0.1005 0.3122 1
] | 0.305 | 0.055 | 0.1464 | 0.0585 |
MP | K5H3S5O14 | data_[K20H12S20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.7153]
_cell_length_b [5.9842]
_cell_length_c [15.0107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4924]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K5H3S5O14]
_chemical_formula_sum '[K20 H12 S20 O56]'
_cell_volume [1801.5922]
_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 0.0761 0.0000 0.6975 1
K K1 4 0.0848 0.0000 0.2155 1
K K2 4 0.2071 0.5000 0.6288 1
K K3 4 0.2222 0.5000 0.1140 1
K K4 2 0.0000 0.5000 0.0000 1
K K5 2 0.0000 0.5000 0.5000 1
H H6 4 0.0942 0.0000 0.9259 1
H H7 4 0.1138 0.5000 0.3568 1
H H8 4 0.1685 0.0000 0.4655 1
S S9 4 0.0453 0.5000 0.7880 1
S S10 4 0.1071 0.0000 0.4826 1
S S11 4 0.1298 0.0000 0.0153 1
S S12 4 0.1592 0.5000 0.8431 1
S S13 4 0.1783 0.5000 0.3487 1
O O14 8 0.0202 0.2934 0.8234 1
O O15 8 0.1048 0.2039 0.5368 1
O O16 8 0.1089 0.2050 0.0553 1
O O17 8 0.1745 0.2925 0.7953 1
O O18 8 0.1837 0.2946 0.2968 1
O O19 4 0.0336 0.5000 0.6864 1
O O20 4 0.0587 0.0000 0.3927 1
O O21 4 0.2006 0.0000 0.0160 1
O O22 4 0.2211 0.5000 0.4422 1
] | 3.656 | 0.104 | 0.5958 | 0.0957 |
MP | Nb4VO12 | data_[Nb4V1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1832]
_cell_length_b [5.6598]
_cell_length_c [7.7764]
_cell_angle_alpha [84.9226]
_cell_angle_beta [89.6045]
_cell_angle_gamma [89.6688]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nb4VO12]
_chemical_formula_sum '[Nb4 V1 O12]'
_cell_volume [227.2238]
_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
[
Nb Nb0 1 0.0090 0.9936 0.4997 1
Nb Nb1 1 0.4834 0.5059 0.0180 1
Nb Nb2 1 0.5079 0.5257 0.4902 1
Nb Nb3 1 0.9776 0.9936 0.0191 1
V V4 1 0.0149 0.3983 0.7190 1
O O5 1 0.0931 0.0696 0.7679 1
O O6 1 0.1961 0.7318 0.0584 1
O O7 1 0.2051 0.3337 0.4850 1
O O8 1 0.2968 0.2360 0.0658 1
O O9 1 0.3253 0.5293 0.7598 1
O O10 1 0.3284 0.8434 0.4670 1
O O11 1 0.6049 0.5235 0.2596 1
O O12 1 0.6877 0.8365 0.9624 1
O O13 1 0.7385 0.2617 0.5773 1
O O14 1 0.8077 0.3623 0.9254 1
O O15 1 0.8324 0.7038 0.5938 1
O O16 1 0.8911 0.0329 0.2723 1
] | 1.878 | 0.059 | 0.4413 | 0.0618 |
MP | CaMgCd2 | data_[Ca2Mg2Cd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.9150]
_cell_length_b [13.4111]
_cell_length_c [18.2659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaMgCd2]
_chemical_formula_sum '[Ca2 Mg2 Cd4]'
_cell_volume [3163.7275]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.5000 0.0000 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Cd Cd2 4 0.0000 0.2389 0.0000 1
] | 0.08 | 1.308 | 0.0543 | 0.5278 |
MP | NaCuSe | data_[Na2Cu2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0876]
_cell_length_b [4.0876]
_cell_length_c [6.8749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NaCuSe]
_chemical_formula_sum '[Na2 Cu2 Se2]'
_cell_volume [114.8715]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.8380 1
Cu Cu1 2 0.0000 0.0000 0.5000 1
Se Se2 2 0.0000 0.5000 0.2769 1
] | 0.048 | 0.0 | 0.0365 | 0.0 |
MP | ZnH12N3Cl5 | data_[Zn4H48N12Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8486]
_cell_length_b [9.9781]
_cell_length_c [12.5912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZnH12N3Cl5]
_chemical_formula_sum '[Zn4 H48 N12 Cl20]'
_cell_volume [1111.7041]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1850 0.7500 0.6064 1
H H1 8 0.0053 0.0763 0.6640 1
H H2 8 0.0659 0.6658 0.0012 1
H H3 8 0.0788 0.0447 0.2628 1
H H4 8 0.1088 0.0377 0.3945 1
H H5 8 0.1820 0.5838 0.3130 1
H H6 4 0.0036 0.2500 0.8933 1
H H7 4 0.1857 0.7500 0.0818 1
N N8 8 0.0913 0.5188 0.3269 1
N N9 4 0.0796 0.7500 0.0477 1
Cl Cl10 8 0.1909 0.0571 0.0638 1
Cl Cl11 4 0.0393 0.2500 0.4885 1
Cl Cl12 4 0.1268 0.7500 0.7819 1
Cl Cl13 4 0.1671 0.2500 0.7638 1
] | 4.686 | 0.0 | 0.6569 | 0.0 |
MP | ZnH6(CO3)2 | data_[Zn4H24C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8175]
_cell_length_b [7.2404]
_cell_length_c [9.3753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5005]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnH6(CO3)2]
_chemical_formula_sum '[Zn4 H24 C8 O24]'
_cell_volume [593.4204]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
Zn Zn1 2 0.5000 0.0000 0.5000 1
H H2 4 0.0574 0.6994 0.7793 1
H H3 4 0.2155 0.1124 0.5105 1
H H4 4 0.2375 0.6027 0.0481 1
H H5 4 0.3046 0.0987 0.2646 1
H H6 4 0.3201 0.0242 0.8899 1
H H7 4 0.4705 0.1511 0.2229 1
C C8 4 0.0435 0.2266 0.2743 1
C C9 4 0.3202 0.6177 0.4334 1
O O10 4 0.0944 0.2274 0.9028 1
O O11 4 0.1031 0.1009 0.2052 1
O O12 4 0.2064 0.6670 0.4965 1
O O13 4 0.2813 0.0229 0.5706 1
O O14 4 0.4126 0.1201 0.3043 1
O O15 4 0.4330 0.7201 0.4158 1
] | 4.506 | 0.076 | 0.6472 | 0.0752 |
MP | H4CN4O3 | data_[H32C8N32O24]
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
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 [11.2522]
_cell_length_b [7.8623]
_cell_length_c [13.9163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.1977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H4CN4O3]
_chemical_formula_sum '[H32 C8 N32 O24]'
_cell_volume [993.5210]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0961 0.2271 0.2259 1
H H1 4 0.0983 0.7268 0.3724 1
H H2 4 0.1462 0.7431 0.6448 1
H H3 4 0.1485 0.1166 0.0530 1
H H4 4 0.1535 0.1726 0.5664 1
H H5 4 0.2103 0.2337 0.9313 1
H H6 4 0.3293 0.6355 0.3405 1
H H7 4 0.3357 0.6527 0.8508 1
C C8 4 0.0126 0.7485 0.6979 1
C C9 4 0.4545 0.7300 0.1230 1
N N10 4 0.0031 0.7460 0.2894 1
N N11 4 0.0972 0.2279 0.0093 1
N N12 4 0.1097 0.2448 0.9152 1
N N13 4 0.1438 0.7459 0.7173 1
N N14 4 0.2723 0.7420 0.3337 1
N N15 4 0.3723 0.6188 0.5955 1
N N16 4 0.3868 0.5686 0.1081 1
N N17 4 0.4002 0.2329 0.3436 1
O O18 4 0.2359 0.6316 0.5461 1
O O19 4 0.2906 0.5578 0.1259 1
O O20 4 0.3169 0.1096 0.2843 1
O O21 4 0.3566 0.1434 0.8718 1
O O22 4 0.4253 0.0546 0.5757 1
O O23 4 0.4353 0.0217 0.1202 1
] | 2.161 | 0.575 | 0.4724 | 0.3239 |
MP | Hg3(AsO4)2 | data_[Hg12As8O32]
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 [P2_1/c]
_cell_length_a [10.3795]
_cell_length_b [12.0345]
_cell_length_c [6.6769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hg3(AsO4)2]
_chemical_formula_sum '[Hg12 As8 O32]'
_cell_volume [822.9691]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0456 0.1190 0.1698 1
Hg Hg1 4 0.2990 0.1021 0.6758 1
Hg Hg2 4 0.3420 0.6711 0.5892 1
As As3 4 0.0981 0.6330 0.9061 1
As As4 4 0.3940 0.0948 0.1987 1
O O5 4 0.0444 0.2090 0.5847 1
O O6 4 0.0860 0.5579 0.6808 1
O O7 4 0.1295 0.5544 0.1195 1
O O8 4 0.2204 0.7268 0.8695 1
O O9 4 0.2767 0.0827 0.9808 1
O O10 4 0.2937 0.1431 0.3672 1
O O11 4 0.4528 0.5387 0.7614 1
O O12 4 0.4838 0.6863 0.3181 1
] | 1.097 | 0.0 | 0.332 | 0.0 |
MP | GaAs | data_[Ga4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.7502]
_cell_length_b [5.7502]
_cell_length_c [5.7502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [GaAs]
_chemical_formula_sum '[Ga4 As4]'
_cell_volume [190.1274]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0000 0.0000 0.0000 1
As As1 4 0.2500 0.2500 0.2500 1
] | 0.186 | 0.0 | 0.1026 | 0.0 |
MP | K2UH6C2SO13 | data_[K4U2H12C4S2O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8368]
_cell_length_b [9.6343]
_cell_length_c [11.9460]
_cell_angle_alpha [89.5488]
_cell_angle_beta [85.9349]
_cell_angle_gamma [82.4827]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2UH6C2SO13]
_chemical_formula_sum '[K4 U2 H12 C4 S2 O26]'
_cell_volume [664.3237]
_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 0.2081 0.8526 0.5661 1
K K1 2 0.2532 0.4819 0.3563 1
U U2 2 0.2297 0.2645 0.8992 1
H H3 2 0.0076 0.2777 0.1899 1
H H4 2 0.1575 0.9578 0.2702 1
H H5 2 0.1822 0.5976 0.7781 1
H H6 2 0.3452 0.1508 0.2942 1
H H7 2 0.3705 0.9499 0.3449 1
H H8 2 0.4963 0.7794 0.7952 1
C C9 2 0.0288 0.0191 0.0596 1
C C10 2 0.4998 0.5386 0.9436 1
S S11 2 0.2665 0.2687 0.5967 1
O O12 2 0.0330 0.0596 0.8612 1
O O13 2 0.0447 0.6321 0.0617 1
O O14 2 0.0627 0.6647 0.7465 1
O O15 2 0.0707 0.3092 0.5265 1
O O16 2 0.1309 0.1261 0.0686 1
O O17 2 0.1715 0.3122 0.7182 1
O O18 2 0.2133 0.9995 0.3363 1
O O19 2 0.3413 0.1160 0.5967 1
O O20 2 0.4124 0.4817 0.8637 1
O O21 2 0.4144 0.3475 0.0610 1
O O22 2 0.4620 0.3471 0.5656 1
O O23 2 0.4650 0.2149 0.2854 1
O O24 2 0.4975 0.8426 0.1372 1
] | 1.716 | 0.037 | 0.4219 | 0.0429 |
MP | LiCo2P3O10 | data_[Li2Co4P6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.6562]
_cell_length_b [8.5707]
_cell_length_c [9.0733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiCo2P3O10]
_chemical_formula_sum '[Li2 Co4 P6 O20]'
_cell_volume [358.6778]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Co Co1 4 0.0367 0.5699 0.3361 1
P P2 2 0.3283 0.7500 0.8226 1
P P3 2 0.3946 0.2500 0.4614 1
P P4 2 0.4575 0.7500 0.1446 1
O O5 4 0.1585 0.5995 0.8138 1
O O6 4 0.2239 0.0997 0.4820 1
O O7 4 0.2834 0.6006 0.1584 1
O O8 2 0.2423 0.2500 0.7606 1
O O9 2 0.3028 0.7500 0.4474 1
O O10 2 0.4356 0.2500 0.2876 1
O O11 2 0.4508 0.2500 0.0241 1
] | 2.759 | 0.002 | 0.5285 | 0.0042 |
MP | ScAgHg2 | data_[Sc2Ag2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.4651]
_cell_length_b [12.1872]
_cell_length_c [17.2778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [ScAgHg2]
_chemical_formula_sum '[Sc2 Ag2 Hg4]'
_cell_volume [2414.1739]
_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
[
Sc Sc0 2 0.0000 0.0000 0.0000 1
Ag Ag1 2 0.0000 0.5000 0.5000 1
Hg Hg2 4 0.2423 0.5000 0.5000 1
] | 0.093 | 1.415 | 0.0609 | 0.5506 |
MP | Fe(SeO3)2 | data_[Fe4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6339]
_cell_length_b [10.0412]
_cell_length_c [8.1789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5867]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe(SeO3)2]
_chemical_formula_sum '[Fe4 Se8 O24]'
_cell_volume [544.7827]
_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 0.4480 0.0063 0.8021 1
Se Se1 4 0.0595 0.0835 0.2203 1
Se Se2 4 0.4079 0.7109 0.9785 1
O O3 4 0.0211 0.1491 0.4042 1
O O4 4 0.1472 0.0029 0.8503 1
O O5 4 0.2463 0.5341 0.7301 1
O O6 4 0.4012 0.1245 0.6144 1
O O7 4 0.4376 0.6631 0.1783 1
O O8 4 0.4787 0.1283 0.0033 1
] | 0.324 | 0.095 | 0.1528 | 0.0893 |
MP | Li2P2PdO7 | data_[Li8P8Pd4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.0430]
_cell_length_b [13.1298]
_cell_length_c [6.5331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li2P2PdO7]
_chemical_formula_sum '[Li8 P8 Pd4 O28]'
_cell_volume [604.1353]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.0216 0.7500 1
P P1 8 0.0000 0.1399 0.4200 1
Pd Pd2 4 0.2500 0.2500 0.7500 1
O O3 16 0.1849 0.1353 0.5506 1
O O4 8 0.0000 0.0553 0.2629 1
O O5 4 0.0000 0.2500 0.3063 1
] | 1.189 | 0.008 | 0.3473 | 0.0128 |
MP | LiCuPO4 | data_[Li12Cu12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [18.6171]
_cell_length_b [8.4720]
_cell_length_c [5.6550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiCuPO4]
_chemical_formula_sum '[Li12 Cu12 P12 O48]'
_cell_volume [891.9380]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0002 0.2608 0.6733 1
Li Li1 4 0.1552 0.2400 0.7141 1
Li Li2 4 0.1794 0.7720 0.3166 1
Cu Cu3 4 0.0688 0.9730 0.8253 1
Cu Cu4 4 0.1030 0.4884 0.1602 1
Cu Cu5 4 0.2332 0.5394 0.7589 1
P P6 4 0.0688 0.6009 0.6739 1
P P7 4 0.0924 0.1024 0.2598 1
P P8 4 0.2399 0.9069 0.7714 1
O O9 4 0.0002 0.5013 0.6564 1
O O10 4 0.0321 0.9737 0.2878 1
O O11 4 0.0622 0.7443 0.8391 1
O O12 4 0.0832 0.1792 0.0081 1
O O13 4 0.0876 0.2294 0.4505 1
O O14 4 0.0955 0.6498 0.4254 1
O O15 4 0.1270 0.4883 0.7932 1
O O16 4 0.1633 0.0051 0.2772 1
O O17 4 0.1692 0.9995 0.7657 1
O O18 4 0.2057 0.5303 0.1619 1
O O19 4 0.2369 0.3570 0.5243 1
O O20 4 0.2384 0.7600 0.6107 1
] | 0.21 | 0.082 | 0.1121 | 0.0798 |
MP | LiYSi | data_[Li4Y4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6579]
_cell_length_b [6.6579]
_cell_length_c [6.6579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiYSi]
_chemical_formula_sum '[Li4 Y4 Si4]'
_cell_volume [295.1226]
_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
Y Y1 4 0.2500 0.2500 0.2500 1
Si Si2 4 0.0000 0.0000 0.5000 1
] | 0.397 | 0.672 | 0.1757 | 0.3576 |
MP | BaMnO3 | data_[Ba9Mn9O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7661]
_cell_length_b [5.7661]
_cell_length_c [21.4735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaMnO3]
_chemical_formula_sum '[Ba9 Mn9 O27]'
_cell_volume [618.2943]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.2207 1
Ba Ba1 3 0.0000 0.0000 0.0000 1
Mn Mn2 6 0.0000 0.0000 0.3812 1
Mn Mn3 3 -0.0000 -0.0000 0.5000 1
O O4 18 0.0392 0.5196 0.2250 1
O O5 9 0.0000 0.5000 0.0000 1
] | 0.895 | 0.0 | 0.2951 | 0.0 |
MP | Ba2LaBiO6 | data_[Ba4La2Bi2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8527]
_cell_length_b [6.2894]
_cell_length_c [6.3225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0558]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2LaBiO6]
_chemical_formula_sum '[Ba4 La2 Bi2 O12]'
_cell_volume [353.2659]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2486 0.0000 0.2410 1
La La1 2 0.0000 0.0000 0.5000 1
Bi Bi2 2 0.0000 0.5000 0.0000 1
O O3 8 0.0398 0.2610 0.8030 1
O O4 4 0.2366 0.5000 0.3083 1
] | 1.828 | 0.0 | 0.4355 | 0.0 |
MP | RbSe | data_[Rb6Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [9.4217]
_cell_length_b [9.4217]
_cell_length_c [6.3653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [RbSe]
_chemical_formula_sum '[Rb6 Se6]'
_cell_volume [489.3398]
_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
[
Rb Rb0 3 0.0000 0.3125 0.5000 1
Rb Rb1 3 0.0000 0.6474 0.0000 1
Se Se2 4 0.3333 0.6667 0.3081 1
Se Se3 2 0.0000 0.0000 0.1909 1
] | 0.925 | 0.0 | 0.3009 | 0.0 |
MP | RbNbN2 | data_[Rb16Nb16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.1140]
_cell_length_b [12.3054]
_cell_length_c [17.1961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [RbNbN2]
_chemical_formula_sum '[Rb16 Nb16 N32]'
_cell_volume [1293.7521]
_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
[
Rb Rb0 8 0.1989 0.7429 0.8133 1
Rb Rb1 8 0.2470 0.5009 0.9377 1
Nb Nb2 8 0.2162 0.7376 0.5625 1
Nb Nb3 8 0.2433 0.0075 0.1880 1
N N4 8 0.0568 0.0140 0.7756 1
N N5 8 0.0818 0.2238 0.9782 1
N N6 8 0.1925 0.0977 0.6054 1
N N7 8 0.2237 0.6545 0.1464 1
] | 1.879 | 0.0 | 0.4415 | 0.0 |
MP | Li2MgSi | data_[Li8Mg4Si4]
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
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3695]
_cell_length_b [6.3695]
_cell_length_c [6.3695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Li2MgSi]
_chemical_formula_sum '[Li8 Mg4 Si4]'
_cell_volume [258.4176]
_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 0.5000 1
Li Li1 4 0.2500 0.2500 0.7500 1
Mg Mg2 4 0.2500 0.2500 0.2500 1
Si Si3 4 0.0000 0.0000 0.0000 1
] | 0.143 | 0.011 | 0.0844 | 0.0164 |
MP | TbMoBrO4 | data_[Tb4Mo4Br4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mo 2.1600 1.4500 0.7750
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9448]
_cell_length_b [7.3162]
_cell_length_c [11.1005]
_cell_angle_alpha [105.6211]
_cell_angle_beta [107.2875]
_cell_angle_gamma [92.7372]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TbMoBrO4]
_chemical_formula_sum '[Tb4 Mo4 Br4 O16]'
_cell_volume [513.6140]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.3560 0.8779 0.2695 1
Tb Tb1 2 0.3926 0.6510 0.7686 1
Mo Mo2 2 0.2248 0.4082 0.3703 1
Mo Mo3 2 0.2659 0.1862 0.8661 1
Br Br4 2 0.1950 0.7165 0.9811 1
Br Br5 2 0.2588 0.9854 0.5171 1
O O6 2 0.0030 0.8657 0.2066 1
O O7 2 0.0436 0.6438 0.6751 1
O O8 2 0.2920 0.5822 0.2974 1
O O9 2 0.3247 0.4937 0.5466 1
O O10 2 0.3300 0.2720 0.0408 1
O O11 2 0.3426 0.2039 0.2991 1
O O12 2 0.3749 0.3495 0.7980 1
O O13 2 0.3930 0.9792 0.8184 1
] | 1.856 | 0.0 | 0.4388 | 0.0 |
MP | In4Te3 | data_[In16Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [12.9952]
_cell_length_b [16.0001]
_cell_length_c [4.5159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [In4Te3]
_chemical_formula_sum '[In16 Te12]'
_cell_volume [938.9637]
_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
[
In In0 4 0.0255 0.6830 0.5000 1
In In1 4 0.1031 0.9275 0.5000 1
In In2 4 0.1464 0.5356 0.5000 1
In In3 4 0.1552 0.2148 0.5000 1
Te Te4 4 0.1362 0.7745 0.0000 1
Te Te5 4 0.1394 0.0960 0.0000 1
Te Te6 4 0.1483 0.4226 0.0000 1
] | 0.122 | 0.0 | 0.0749 | 0.0 |
MP | Rb2TeO3 | data_[Rb8Te4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8424]
_cell_length_b [6.5896]
_cell_length_c [7.6750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9846]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2TeO3]
_chemical_formula_sum '[Rb8 Te4 O12]'
_cell_volume [596.6644]
_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 0.1829 0.5000 0.1383 1
Rb Rb1 2 0.0000 0.0000 0.0000 1
Rb Rb2 2 0.0000 0.0000 0.5000 1
Te Te3 4 0.1631 0.5000 0.6602 1
O O4 8 0.1130 0.2782 0.7879 1
O O5 4 0.1809 0.0000 0.2692 1
] | 3.588 | 0.0 | 0.5912 | 0.0 |
MP | AgBH2OF4 | data_[Ag8B8H16O8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.9797]
_cell_length_b [13.4795]
_cell_length_c [8.0592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [AgBH2OF4]
_chemical_formula_sum '[Ag8 B8 H16 O8 F32]'
_cell_volume [866.8629]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.1068 0.1616 0.7645 1
B B1 8 0.1185 0.6216 0.1504 1
H H2 8 0.1587 0.5380 0.6037 1
H H3 8 0.1590 0.6352 0.4949 1
O O4 8 0.1515 0.6108 0.6104 1
F F5 8 0.0105 0.6795 0.0503 1
F F6 8 0.0379 0.5359 0.2078 1
F F7 8 0.1684 0.6812 0.2901 1
F F8 8 0.2359 0.0947 0.0584 1
] | 3.044 | 0.0 | 0.5517 | 0.0 |
MP | RbScO2 | data_[Rb3Sc3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.2863]
_cell_length_b [3.2863]
_cell_length_c [19.3485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbScO2]
_chemical_formula_sum '[Rb3 Sc3 O6]'
_cell_volume [180.9633]
_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 3 0.0000 0.0000 0.0000 1
Sc Sc1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.2226 1
] | 3.301 | 0.003 | 0.5711 | 0.0058 |
MP | Ce2Nd2O7 | data_[Ce16Nd16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Nd 1.1400 1.8500 1.2765
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.1041]
_cell_length_b [11.1041]
_cell_length_c [11.1041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ce2Nd2O7]
_chemical_formula_sum '[Ce16 Nd16 O56]'
_cell_volume [1369.1300]
_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
[
Ce Ce0 16 0.1250 0.1250 0.6250 1
Nd Nd1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2774 1
O O3 8 0.0000 0.0000 0.0000 1
] | 2.075 | 0.048 | 0.4633 | 0.0526 |
MP | Y2TeO2 | data_[Y4Te2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9494]
_cell_length_b [3.9494]
_cell_length_c [12.5540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Y2TeO2]
_chemical_formula_sum '[Y4 Te2 O4]'
_cell_volume [195.8166]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.0000 0.3373 1
Te Te1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.5000 0.2500 1
] | 0.74 | 0.0 | 0.2632 | 0.0 |
MP | CrPb5O8 | data_[Cr8Pb40O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.1495]
_cell_length_b [11.9873]
_cell_length_c [11.9798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0968]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrPb5O8]
_chemical_formula_sum '[Cr8 Pb40 O64]'
_cell_volume [2175.1585]
_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
[
Cr Cr0 4 0.0708 0.5977 0.8497 1
Cr Cr1 4 0.4266 0.1089 0.6579 1
Pb Pb2 4 0.0623 0.2391 0.4010 1
Pb Pb3 4 0.0627 0.5539 0.3835 1
Pb Pb4 4 0.1890 0.0867 0.1096 1
Pb Pb5 4 0.1901 0.0816 0.6375 1
Pb Pb6 4 0.1905 0.7394 0.6083 1
Pb Pb7 4 0.2938 0.2458 0.8892 1
Pb Pb8 4 0.3109 0.5875 0.3928 1
Pb Pb9 4 0.3259 0.5814 0.8726 1
Pb Pb10 4 0.4249 0.7444 0.1131 1
Pb Pb11 4 0.4397 0.0693 0.1079 1
O O12 4 0.0292 0.0552 0.6115 1
O O13 4 0.0542 0.1002 0.0057 1
O O14 4 0.0715 0.5993 0.7092 1
O O15 4 0.0904 0.7258 0.8980 1
O O16 4 0.1511 0.5124 0.8950 1
O O17 4 0.1714 0.1772 0.7987 1
O O18 4 0.1818 0.2250 0.5188 1
O O19 4 0.1845 0.5811 0.5042 1
O O20 4 0.3070 0.7273 0.9863 1
O O21 4 0.3105 0.6746 0.7098 1
O O22 4 0.3145 0.0886 0.9901 1
O O23 4 0.3444 0.2030 0.6519 1
O O24 4 0.3932 0.5049 0.0910 1
O O25 4 0.4398 0.5953 0.5058 1
O O26 4 0.4458 0.0785 0.7923 1
O O27 4 0.4815 0.6636 0.8963 1
] | 1.944 | 0.015 | 0.4489 | 0.021 |
MP | NaNd3GeS7 | data_[Na2Nd6Ge2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.2967]
_cell_length_b [10.2967]
_cell_length_c [5.8672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [NaNd3GeS7]
_chemical_formula_sum '[Na2 Nd6 Ge2 S14]'
_cell_volume [538.7063]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.4796 1
Nd Nd1 6 0.1302 0.3609 0.2513 1
Ge Ge2 2 0.3333 0.6667 0.8341 1
S S3 6 0.0943 0.2590 0.7264 1
S S4 6 0.1055 0.5853 0.9895 1
S S5 2 0.3333 0.6667 0.4577 1
] | 2.055 | 0.012 | 0.4612 | 0.0176 |
MP | CsRe6S8Br3 | data_[Cs4Re24S32Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4319]
_cell_length_b [18.8539]
_cell_length_c [15.8554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3757]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsRe6S8Br3]
_chemical_formula_sum '[Cs4 Re24 S32 Br12]'
_cell_volume [1844.7322]
_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 0.4656 0.0203 0.2519 1
Re Re1 4 0.0025 0.1609 0.4531 1
Re Re2 4 0.0328 0.7051 0.6017 1
Re Re3 4 0.0409 0.7027 0.8948 1
Re Re4 4 0.0765 0.6635 0.4498 1
Re Re5 4 0.2599 0.2408 0.0443 1
Re Re6 4 0.3339 0.7382 0.0409 1
S S7 4 0.1972 0.2036 0.1800 1
S S8 4 0.2059 0.1202 0.9917 1
S S9 4 0.2671 0.2195 0.3942 1
S S10 4 0.2688 0.1369 0.5920 1
S S11 4 0.2708 0.7012 0.1768 1
S S12 4 0.2796 0.6175 0.9881 1
S S13 4 0.3413 0.7221 0.3910 1
S S14 4 0.3431 0.6395 0.5886 1
Br Br15 4 0.0325 0.6326 0.7472 1
Br Br16 4 0.0527 0.0411 0.3844 1
Br Br17 4 0.1260 0.5436 0.3815 1
] | 1.614 | 0.006 | 0.4089 | 0.0101 |
MP | As(BrF2)3 | data_[As2Br6F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7872]
_cell_length_b [7.8757]
_cell_length_c [9.9589]
_cell_angle_alpha [88.0271]
_cell_angle_beta [82.1954]
_cell_angle_gamma [82.5077]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [As(BrF2)3]
_chemical_formula_sum '[As2 Br6 F12]'
_cell_volume [445.8051]
_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
[
As As0 2 0.4340 0.7853 0.7988 1
Br Br1 2 0.0909 0.3889 0.8200 1
Br Br2 2 0.1779 0.7945 0.2173 1
Br Br3 2 0.1968 0.7719 0.4501 1
F F4 2 0.1994 0.7754 0.6974 1
F F5 2 0.2150 0.8621 0.9329 1
F F6 2 0.3448 0.2078 0.0981 1
F F7 2 0.3614 0.2966 0.3376 1
F F8 2 0.4002 0.5690 0.8578 1
F F9 2 0.4561 0.9984 0.7400 1
] | 1.627 | 0.0 | 0.4106 | 0.0 |
MP | Li3Mn4(PO4)6 | data_[Li6Mn8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.2577]
_cell_length_b [8.5259]
_cell_length_c [12.0442]
_cell_angle_alpha [90.2375]
_cell_angle_beta [90.5612]
_cell_angle_gamma [90.0407]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Mn4(PO4)6]
_chemical_formula_sum '[Li6 Mn8 P12 O48]'
_cell_volume [847.9141]
_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 0.0772 0.4938 0.3368 1
Li Li1 1 0.0833 0.0983 0.6919 1
Li Li2 1 0.4228 0.6001 0.8039 1
Li Li3 1 0.5768 0.3924 0.1949 1
Li Li4 1 0.8046 0.2013 0.8292 1
Li Li5 1 0.9268 0.9094 0.3016 1
Mn Mn6 1 0.2451 0.5334 0.6071 1
Mn Mn7 1 0.2474 0.4692 0.1120 1
Mn Mn8 1 0.2517 0.0266 0.8939 1
Mn Mn9 1 0.2572 0.9701 0.3847 1
Mn Mn10 1 0.7437 0.0294 0.6118 1
Mn Mn11 1 0.7450 0.4709 0.3970 1
Mn Mn12 1 0.7452 0.9691 0.1072 1
Mn Mn13 1 0.7548 0.5358 0.8859 1
P P14 1 0.0377 0.2475 0.4943 1
P P15 1 0.1114 0.3818 0.8615 1
P P16 1 0.1167 0.1148 0.1446 1
P P17 1 0.3872 0.6153 0.3491 1
P P18 1 0.3902 0.8864 0.6462 1
P P19 1 0.4602 0.7491 0.0073 1
P P20 1 0.5335 0.2493 0.9925 1
P P21 1 0.6102 0.1172 0.3620 1
P P22 1 0.6146 0.3883 0.6457 1
P P23 1 0.8866 0.6148 0.1469 1
P P24 1 0.8885 0.8867 0.8508 1
P P25 1 0.9619 0.7538 0.5062 1
O O26 1 0.0559 0.8736 0.4341 1
O O27 1 0.0620 0.6806 0.5994 1
O O28 1 0.0632 0.5688 0.1828 1
O O29 1 0.0692 0.8839 0.8877 1
O O30 1 0.0981 0.3584 0.5868 1
O O31 1 0.1159 0.1988 0.8397 1
O O32 1 0.1270 0.4076 0.9873 1
O O33 1 0.1316 0.0054 0.2482 1
O O34 1 0.1757 0.2791 0.1846 1
O O35 1 0.1864 0.1705 0.4410 1
O O36 1 0.2306 0.4743 0.7936 1
O O37 1 0.2306 0.0551 0.0516 1
O O38 1 0.2637 0.5484 0.4299 1
O O39 1 0.2751 0.9821 0.7225 1
O O40 1 0.3072 0.6681 0.0523 1
O O41 1 0.3410 0.7842 0.3155 1
O O42 1 0.3553 0.9184 0.5235 1
O O43 1 0.3767 0.7067 0.6663 1
O O44 1 0.3837 0.5129 0.2411 1
O O45 1 0.4002 0.8599 0.9137 1
O O46 1 0.4334 0.1722 0.8988 1
O O47 1 0.4361 0.0755 0.3232 1
O O48 1 0.4376 0.3891 0.6084 1
O O49 1 0.4431 0.3799 0.0569 1
O O50 1 0.5562 0.6261 0.9372 1
O O51 1 0.5612 0.8240 0.0997 1
O O52 1 0.5642 0.6133 0.3938 1
O O53 1 0.5665 0.9297 0.6790 1
O O54 1 0.5976 0.1441 0.0862 1
O O55 1 0.6181 0.2998 0.3413 1
O O56 1 0.6254 0.0940 0.4883 1
O O57 1 0.6295 0.4990 0.7491 1
O O58 1 0.6781 0.2256 0.6867 1
O O59 1 0.6827 0.3273 0.9367 1
O O60 1 0.7310 0.4456 0.5535 1
O O61 1 0.7337 0.0280 0.2946 1
O O62 1 0.7715 0.5179 0.2218 1
O O63 1 0.7761 0.9616 0.9344 1
O O64 1 0.8074 0.8312 0.5517 1
O O65 1 0.8383 0.7186 0.8162 1
O O66 1 0.8588 0.5819 0.0232 1
O O67 1 0.8755 0.7939 0.1673 1
O O68 1 0.8804 0.9947 0.7442 1
O O69 1 0.9040 0.6349 0.4144 1
O O70 1 0.9312 0.4151 0.8261 1
O O71 1 0.9378 0.1124 0.1095 1
O O72 1 0.9392 0.3292 0.4000 1
O O73 1 0.9410 0.1222 0.5582 1
] | 0.428 | 0.018 | 0.1849 | 0.0243 |
MP | Pr2MgSe4 | data_[Pr16Mg8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [12.0675]
_cell_length_b [12.0675]
_cell_length_c [12.0675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Pr2MgSe4]
_chemical_formula_sum '[Pr16 Mg8 Se32]'
_cell_volume [1757.3339]
_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
[
Pr Pr0 16 0.1250 0.1250 0.6250 1
Mg Mg1 8 0.0000 0.0000 0.0000 1
Se Se2 32 0.1227 0.1227 0.3773 1
] | 1.033 | 0.065 | 0.3208 | 0.0667 |
MP | HoH9C5(NO4)2 | data_[Ho4H36C20N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [6.7609]
_cell_length_b [18.4309]
_cell_length_c [8.6061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [HoH9C5(NO4)2]
_chemical_formula_sum '[Ho4 H36 C20 N8 O32]'
_cell_volume [1072.3920]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.3577 0.2500 1
H H1 8 0.1518 0.9936 0.8286 1
H H2 8 0.2129 0.2109 0.4423 1
H H3 8 0.2337 0.0927 0.1038 1
H H4 4 0.0000 0.1546 0.2500 1
H H5 4 0.0000 0.1857 0.7500 1
H H6 4 0.2334 0.5000 0.0000 1
C C7 8 0.2379 0.2562 0.5252 1
C C8 4 0.0000 0.0951 0.2500 1
C C9 4 0.0000 0.1255 0.7500 1
C C10 4 0.0693 0.5000 0.0000 1
N N11 8 0.1363 0.0619 0.1674 1
O O12 8 0.0195 0.5495 0.5737 1
O O13 8 0.1649 0.0934 0.7351 1
O O14 8 0.1743 0.2580 0.1519 1
O O15 8 0.1773 0.3186 0.4857 1
] | 4.62 | 0.108 | 0.6534 | 0.0985 |
MP | Rh2S3 | data_[Rh12S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.0256]
_cell_length_b [6.0256]
_cell_length_c [15.9197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Rh2S3]
_chemical_formula_sum '[Rh12 S18]'
_cell_volume [500.5773]
_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
[
Rh Rh0 12 0.0000 0.0000 0.1497 1
S S1 18 0.0000 0.2995 0.2500 1
] | 0.42 | 0.0 | 0.1826 | 0.0 |
MP | KNa2CuO2 | data_[K2Na4Cu2O4]
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
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.3904]
_cell_length_b [4.3904]
_cell_length_c [10.9442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [KNa2CuO2]
_chemical_formula_sum '[K2 Na4 Cu2 O4]'
_cell_volume [210.9534]
_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 0.5725 1
Na Na1 4 0.0000 0.5000 0.2728 1
Cu Cu2 2 0.0000 0.0000 0.9953 1
O O3 2 0.0000 0.0000 0.1615 1
O O4 2 0.0000 0.0000 0.8300 1
] | 1.514 | 0.0 | 0.3956 | 0.0 |
MP | KFeO3 | data_[K4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.0899]
_cell_length_b [5.6113]
_cell_length_c [13.3292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KFeO3]
_chemical_formula_sum '[K4 Fe4 O12]'
_cell_volume [380.6896]
_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 0.2384 0.7500 0.5908 1
Fe Fe1 4 0.1865 0.2500 0.8294 1
O O2 8 0.2481 0.0050 0.8968 1
O O3 4 0.1558 0.7500 0.2054 1
] | 0.526 | 0.162 | 0.212 | 0.1336 |
MP | Li4MnCrO6 | data_[Li8Mn2Cr2O12]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0490]
_cell_length_b [8.6423]
_cell_length_c [5.1141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li4MnCrO6]
_chemical_formula_sum '[Li8 Mn2 Cr2 O12]'
_cell_volume [209.7916]
_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 0.3413 0.0000 1
Li Li1 2 0.0000 0.4967 0.5000 1
Li Li2 2 0.0000 0.6619 0.0000 1
Li Li3 2 0.0000 0.9984 0.0000 1
Mn Mn4 2 0.0000 0.1679 0.5000 1
Cr Cr5 2 0.0000 0.8292 0.5000 1
O O6 4 0.2172 0.0006 0.7273 1
O O7 4 0.2447 0.1810 0.2775 1
O O8 4 0.2499 0.8207 0.2722 1
] | 1.13 | 0.038 | 0.3376 | 0.0438 |
MP | Na2YPCO7 | data_[Na4Y2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2259]
_cell_length_b [7.0036]
_cell_length_c [9.2866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2YPCO7]
_chemical_formula_sum '[Na4 Y2 P2 C2 O14]'
_cell_volume [339.8694]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2312 0.5002 0.2077 1
Y Y1 2 0.2237 0.7500 0.6299 1
P P2 2 0.2946 0.2500 0.5825 1
C C3 2 0.2689 0.7500 0.9277 1
O O4 4 0.1827 0.0690 0.6527 1
O O5 2 0.0425 0.7500 0.8641 1
O O6 2 0.2243 0.2500 0.4165 1
O O7 2 0.2998 0.7500 0.0623 1
O O8 2 0.4065 0.7500 0.4067 1
O O9 2 0.4642 0.7500 0.8375 1
] | 4.771 | 0.027 | 0.6614 | 0.0335 |
MP | Cd3(InN2)2 | data_[Cd12In8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6946]
_cell_length_b [10.5866]
_cell_length_c [5.9386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9664]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cd3(InN2)2]
_chemical_formula_sum '[Cd12 In8 N16]'
_cell_volume [604.9945]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 8 0.1140 0.1510 0.0911 1
Cd Cd1 4 0.0000 0.3494 0.7500 1
In In2 8 0.2126 0.3876 0.3690 1
N N3 8 0.1017 0.2161 0.4846 1
N N4 8 0.1882 0.4212 0.9975 1
] | 0.127 | 0.34 | 0.0772 | 0.2279 |
MP | Nd4AlSi5(NO)7 | data_[Nd12Al3Si15N21O21]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
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 [P1]
_cell_length_a [6.8560]
_cell_length_b [6.9595]
_cell_length_c [20.5632]
_cell_angle_alpha [94.1336]
_cell_angle_beta [92.4459]
_cell_angle_gamma [91.4042]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nd4AlSi5(NO)7]
_chemical_formula_sum '[Nd12 Al3 Si15 N21 O21]'
_cell_volume [977.3427]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.1704 0.6276 0.8871 1
Nd Nd1 1 0.1843 0.6230 0.5783 1
Nd Nd2 1 0.2500 0.6349 0.2531 1
Nd Nd3 1 0.2759 0.3923 0.7237 1
Nd Nd4 1 0.2972 0.4111 0.4157 1
Nd Nd5 1 0.3636 0.3631 0.0977 1
Nd Nd6 1 0.6737 0.3786 0.9109 1
Nd Nd7 1 0.7189 0.4182 0.5805 1
Nd Nd8 1 0.7326 0.3275 0.2711 1
Nd Nd9 1 0.7629 0.6301 0.7359 1
Nd Nd10 1 0.8154 0.6761 0.4255 1
Nd Nd11 1 0.8216 0.5827 0.1118 1
Al Al12 1 0.0140 0.9293 0.6674 1
Al Al13 1 0.6231 0.7992 0.3025 1
Al Al14 1 0.6464 0.8039 0.9954 1
Si Si15 1 0.0339 0.0286 0.9869 1
Si Si16 1 0.0760 0.1657 0.5540 1
Si Si17 1 0.0977 0.1427 0.2003 1
Si Si18 1 0.1605 0.1505 0.8636 1
Si Si19 1 0.2916 0.8520 0.0208 1
Si Si20 1 0.3588 0.8681 0.3828 1
Si Si21 1 0.3669 0.8475 0.7030 1
Si Si22 1 0.4602 0.9342 0.1608 1
Si Si23 1 0.4996 0.0904 0.5031 1
Si Si24 1 0.5463 0.9251 0.8621 1
Si Si25 1 0.5860 0.8341 0.6047 1
Si Si26 1 0.8528 0.0973 0.1162 1
Si Si27 1 0.8787 0.2403 0.4599 1
Si Si28 1 0.8901 0.1813 0.7951 1
Si Si29 1 0.9816 0.0445 0.3483 1
N N30 1 0.0068 0.7816 0.3256 1
N N31 1 0.0805 0.6844 0.0136 1
N N32 1 0.1198 0.3777 0.1770 1
N N33 1 0.1498 0.7103 0.6972 1
N N34 1 0.1563 0.6941 0.3691 1
N N35 1 0.4578 0.6226 0.8053 1
N N36 1 0.4719 0.6643 0.1538 1
N N37 1 0.4777 0.8553 0.4666 1
N N38 1 0.4897 0.7065 0.5226 1
N N39 1 0.5004 0.8092 0.7778 1
N N40 1 0.5148 0.4904 0.6631 1
N N41 1 0.5377 0.1850 0.1802 1
N N42 1 0.5434 0.6726 0.8720 1
N N43 1 0.5629 0.5502 0.3349 1
N N44 1 0.6024 0.7737 0.2084 1
N N45 1 0.6245 0.2644 0.4670 1
N N46 1 0.6875 0.2747 0.1415 1
N N47 1 0.8119 0.7545 0.6262 1
N N48 1 0.9147 0.4252 0.8170 1
N N49 1 0.9256 0.7930 0.9715 1
N N50 1 0.9894 0.4767 0.4911 1
O O51 1 0.0222 0.1890 0.9304 1
O O52 1 0.0495 0.1715 0.2778 1
O O53 1 0.0576 0.3281 0.6185 1
O O54 1 0.1142 0.9598 0.5861 1
O O55 1 0.2381 0.0775 0.3803 1
O O56 1 0.2537 0.9570 0.2058 1
O O57 1 0.2694 0.0631 0.7088 1
O O58 1 0.2918 0.9553 0.8696 1
O O59 1 0.2945 0.2139 0.5189 1
O O60 1 0.3257 0.3275 0.8730 1
O O61 1 0.3392 0.9959 0.0907 1
O O62 1 0.6000 0.0598 0.5769 1
O O63 1 0.6226 0.0067 0.9400 1
O O64 1 0.6400 0.5392 0.0146 1
O O65 1 0.6823 0.1098 0.8307 1
O O66 1 0.7231 0.9020 0.0857 1
O O67 1 0.7434 0.0275 0.3121 1
O O68 1 0.8709 0.0785 0.7211 1
O O69 1 0.9079 0.0007 0.4286 1
O O70 1 0.9419 0.2954 0.3810 1
O O71 1 0.9557 0.1753 0.0496 1
] | 1.62 | 0.627 | 0.4097 | 0.3423 |
MP | Li6AsS5I | data_[Li24As4S20I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.6416]
_cell_length_b [7.3104]
_cell_length_c [12.7337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0911]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li6AsS5I]
_chemical_formula_sum '[Li24 As4 S20 I4]'
_cell_volume [1112.0687]
_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 0.0022 0.0265 0.5004 1
Li Li1 4 0.0027 0.3437 0.2703 1
Li Li2 4 0.0030 0.4770 0.4925 1
Li Li3 4 0.2241 0.0841 0.7726 1
Li Li4 4 0.2898 0.2466 0.0098 1
Li Li5 4 0.3281 0.4713 0.2705 1
As As6 4 0.2652 0.2494 0.5099 1
S S7 4 0.2038 0.0087 0.5755 1
S S8 4 0.2054 0.2454 0.3287 1
S S9 4 0.2064 0.4952 0.5731 1
S S10 4 0.3887 0.2533 0.8807 1
S S11 4 0.4491 0.2464 0.5728 1
I I12 4 0.0114 0.2554 0.7573 1
] | 1.6 | 0.005 | 0.4071 | 0.0088 |
MP | Li4Cr5Co3O16 | data_[Li4Cr5Co3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8310]
_cell_length_b [5.8377]
_cell_length_c [9.4967]
_cell_angle_alpha [89.0692]
_cell_angle_beta [89.5931]
_cell_angle_gamma [60.5373]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Cr5Co3O16]
_chemical_formula_sum '[Li4 Cr5 Co3 O16]'
_cell_volume [281.4193]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.3335 0.3324 0.6042 1
Li Li1 1 0.6748 0.6626 0.1070 1
Li Li2 1 0.9938 0.9976 0.5024 1
Li Li3 1 0.9942 0.9971 0.0041 1
Cr Cr4 1 0.1662 0.1672 0.2918 1
Cr Cr5 1 0.3366 0.8295 0.7915 1
Cr Cr6 1 0.3434 0.3341 0.0175 1
Cr Cr7 1 0.6581 0.6761 0.5152 1
Cr Cr8 1 0.8315 0.3363 0.7905 1
Co Co9 1 0.1647 0.6600 0.2830 1
Co Co10 1 0.6590 0.1698 0.2864 1
Co Co11 1 0.8289 0.8282 0.7792 1
O O12 1 0.0457 0.4734 0.1616 1
O O13 1 0.1668 0.1636 0.8936 1
O O14 1 0.1813 0.6695 0.9000 1
O O15 1 0.3250 0.8438 0.3946 1
O O16 1 0.3452 0.3248 0.3942 1
O O17 1 0.4804 0.0409 0.1678 1
O O18 1 0.4988 0.4652 0.1616 1
O O19 1 0.5061 0.9622 0.6590 1
O O20 1 0.5184 0.5227 0.6666 1
O O21 1 0.6711 0.1785 0.8975 1
O O22 1 0.6713 0.6684 0.8968 1
O O23 1 0.8236 0.8500 0.3952 1
O O24 1 0.8378 0.3264 0.3922 1
O O25 1 0.9595 0.5099 0.6574 1
O O26 1 0.9871 0.0102 0.1906 1
O O27 1 0.9975 0.9992 0.6905 1
] | 0.046 | 0.074 | 0.0353 | 0.0737 |
MP | K2NaTmCl6 | data_[K8Na4Tm4Cl24]
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
Tm 1.2500 1.7500 1.0950
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.6546]
_cell_length_b [10.6546]
_cell_length_c [10.6546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2NaTmCl6]
_chemical_formula_sum '[K8 Na4 Tm4 Cl24]'
_cell_volume [1209.5271]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Tm Tm2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2432 1
] | 4.972 | 0.018 | 0.6717 | 0.0243 |
MP | Ho2TiO5 | data_[Ho8Ti4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.7036]
_cell_length_b [5.2767]
_cell_length_c [7.5386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6161]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ho2TiO5]
_chemical_formula_sum '[Ho8 Ti4 O20]'
_cell_volume [426.5674]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.1386 0.4903 0.7525 1
Ti Ti1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0712 0.3182 0.4560 1
O O3 8 0.1690 0.1437 0.1396 1
O O4 4 0.0000 0.1676 0.7500 1
] | 2.933 | 0.095 | 0.5429 | 0.0893 |
MP | Er2O3 | data_[Er12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9475]
_cell_length_b [3.4604]
_cell_length_c [8.5652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3787]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er2O3]
_chemical_formula_sum '[Er12 O18]'
_cell_volume [406.6319]
_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
[
Er Er0 4 0.0321 0.5000 0.8140 1
Er Er1 4 0.1351 0.0000 0.4876 1
Er Er2 4 0.1914 0.0000 0.1372 1
O O3 4 0.0297 0.0000 0.6571 1
O O4 4 0.1276 0.5000 0.2815 1
O O5 4 0.1746 0.5000 0.9690 1
O O6 4 0.2070 0.5000 0.6226 1
O O7 2 0.0000 0.0000 0.0000 1
] | 4.102 | 0.034 | 0.6239 | 0.0402 |
MP | K2RbAsBr6 | data_[K8Rb4As4Br24]
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
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.7774]
_cell_length_b [11.7774]
_cell_length_c [11.7774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2RbAsBr6]
_chemical_formula_sum '[K8 Rb4 As4 Br24]'
_cell_volume [1633.6221]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2259 1
] | 3.096 | 0.088 | 0.5557 | 0.0842 |
MP | Ba2LaCl7 | data_[Ba8La4Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0767]
_cell_length_b [16.0108]
_cell_length_c [10.7990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8958]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2LaCl7]
_chemical_formula_sum '[Ba8 La4 Cl28]'
_cell_volume [1223.4085]
_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 0.2686 0.0617 0.6757 1
Ba Ba1 4 0.2694 0.7211 0.5504 1
La La2 4 0.2191 0.1264 0.2174 1
Cl Cl3 4 0.0035 0.7241 0.7944 1
Cl Cl4 4 0.0045 0.6035 0.0662 1
Cl Cl5 4 0.1406 0.5711 0.3766 1
Cl Cl6 4 0.2967 0.1418 0.9626 1
Cl Cl7 4 0.3026 0.5448 0.7125 1
Cl Cl8 4 0.4936 0.1038 0.4203 1
Cl Cl9 4 0.4946 0.2402 0.6953 1
] | 4.147 | 0.012 | 0.6266 | 0.0176 |
MP | Dy2Te4O11 | data_[Dy8Te16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.4996]
_cell_length_b [5.1768]
_cell_length_c [16.3071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3442]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Dy2Te4O11]
_chemical_formula_sum '[Dy8 Te16 O44]'
_cell_volume [1017.5921]
_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
[
Dy Dy0 8 0.1192 0.7500 0.5371 1
Te Te1 8 0.1216 0.2784 0.6984 1
Te Te2 8 0.1285 0.2821 0.3747 1
O O3 8 0.0243 0.4220 0.5961 1
O O4 8 0.0693 0.1072 0.4551 1
O O5 8 0.1490 0.0573 0.1673 1
O O6 8 0.2079 0.4550 0.9477 1
O O7 8 0.2474 0.4374 0.6276 1
O O8 4 0.0000 0.1454 0.7500 1
] | 3.242 | 0.005 | 0.5667 | 0.0088 |
MP | CeSe2 | data_[Ce1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.1168]
_cell_length_b [5.5452]
_cell_length_c [28.3870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce1 Se2]'
_cell_volume [648.0295]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.0000 0.5000 0.5000 1
Se Se1 2 0.5000 0.5000 0.4352 1
] | 0.734 | 0.693 | 0.2618 | 0.3645 |
MP | Na6NiO4 | data_[Na24Ni4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.6455]
_cell_length_b [13.2501]
_cell_length_c [5.9210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6712]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na6NiO4]
_chemical_formula_sum '[Na24 Ni4 O16]'
_cell_volume [599.7765]
_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 0.0001 0.1421 0.5321 1
Na Na1 4 0.1951 0.2677 0.8643 1
Na Na2 4 0.2122 0.0710 0.0327 1
Na Na3 4 0.2890 0.4293 0.5330 1
Na Na4 4 0.3083 0.2303 0.3675 1
Na Na5 4 0.4986 0.0391 0.3652 1
Ni Ni6 4 0.0020 0.3339 0.2606 1
O O7 4 0.2165 0.4058 0.1370 1
O O8 4 0.2846 0.9052 0.1446 1
O O9 4 0.4940 0.8317 0.5951 1
O O10 4 0.4997 0.3100 0.6440 1
] | 1.26 | 0.008 | 0.3586 | 0.0128 |
MP | LiSeO3 | data_[Li4Se4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.4172]
_cell_length_b [5.4367]
_cell_length_c [11.5340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LiSeO3]
_chemical_formula_sum '[Li4 Se4 O12]'
_cell_volume [339.6923]
_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 0.1986 0.2646 0.5855 1
Se Se1 4 0.2106 0.9102 0.3580 1
O O2 4 0.0947 0.4483 0.1281 1
O O3 4 0.1445 0.8814 0.9450 1
O O4 4 0.1979 0.0440 0.7199 1
] | 0.531 | 0.208 | 0.2133 | 0.1606 |
MP | WS2 | data_[W3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.1907]
_cell_length_b [3.1907]
_cell_length_c [31.3036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [WS2]
_chemical_formula_sum '[W3 S6]'
_cell_volume [275.9976]
_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
[
W W0 2 0.6667 0.3333 0.2732 1
W W1 1 0.0000 0.0000 0.5000 1
S S2 2 0.0000 0.0000 0.2229 1
S S3 2 0.0000 0.0000 0.3234 1
S S4 2 0.6667 0.3333 0.4497 1
] | 1.635 | 0.005 | 0.4116 | 0.0088 |
MP | SnBr2 | data_[Sn2Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.0943]
_cell_length_b [7.0943]
_cell_length_c [4.4915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [SnBr2]
_chemical_formula_sum '[Sn2 Br4]'
_cell_volume [226.0560]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0000 0.0000 0.0000 1
Br Br1 4 0.2008 0.7992 0.5000 1
] | 1.656 | 0.04 | 0.4143 | 0.0456 |
MP | Li2Cr3Ni(SO4)6 | data_[Li2Cr3Ni1S6O24]
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
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3247]
_cell_length_b [8.3789]
_cell_length_c [8.9315]
_cell_angle_alpha [91.0038]
_cell_angle_beta [116.8506]
_cell_angle_gamma [119.6906]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Cr3Ni(SO4)6]
_chemical_formula_sum '[Li2 Cr3 Ni1 S6 O24]'
_cell_volume [458.8611]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0521 0.2342 0.6262 1
Li Li1 1 0.8067 0.5719 0.6232 1
Cr Cr2 1 0.2973 0.6539 0.9406 1
Cr Cr3 1 0.3003 0.1466 0.4506 1
Cr Cr4 1 0.7135 0.3549 0.0696 1
Ni Ni5 1 0.6820 0.8443 0.5340 1
S S6 1 0.2026 0.7436 0.2487 1
S S7 1 0.2102 0.9666 0.7457 1
S S8 1 0.4996 0.5355 0.7526 1
S S9 1 0.5011 0.4526 0.2506 1
S S10 1 0.7840 0.2447 0.7479 1
S S11 1 0.8006 0.0517 0.2512 1
O O12 1 0.0411 0.0068 0.7029 1
O O13 1 0.1251 0.7672 0.7558 1
O O14 1 0.1805 0.7004 0.0771 1
O O15 1 0.2595 0.9775 0.6031 1
O O16 1 0.2756 0.9497 0.2960 1
O O17 1 0.3151 0.3411 0.6082 1
O O18 1 0.3427 0.3178 0.2967 1
O O19 1 0.3551 0.7091 0.3865 1
O O20 1 0.3837 0.4845 0.0890 1
O O21 1 0.3904 0.6226 0.7698 1
O O22 1 0.4098 0.1041 0.9181 1
O O23 1 0.6053 0.9016 0.0888 1
O O24 1 0.6119 0.3651 0.2307 1
O O25 1 0.6158 0.5050 0.9191 1
O O26 1 0.6323 0.2886 0.6086 1
O O27 1 0.6549 0.6554 0.6998 1
O O28 1 0.6799 0.6375 0.4021 1
O O29 1 0.7016 0.0408 0.6984 1
O O30 1 0.7661 0.0470 0.4030 1
O O31 1 0.8163 0.3061 0.9201 1
O O32 1 0.8687 0.2480 0.2322 1
O O33 1 0.9777 0.0235 0.2935 1
O O34 1 0.9839 0.6179 0.2269 1
O O35 1 0.9953 0.3706 0.7581 1
] | 0.523 | 0.028 | 0.2112 | 0.0345 |
MP | Mg2(SiO3)3 | data_[Mg16Si24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3364]
_cell_length_b [11.7389]
_cell_length_c [24.4405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1768]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg2(SiO3)3]
_chemical_formula_sum '[Mg16 Si24 O72]'
_cell_volume [1496.5891]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0840 0.2418 0.8034 1
Mg Mg1 4 0.1784 0.1078 0.9145 1
Mg Mg2 4 0.2713 0.5319 0.5247 1
Mg Mg3 4 0.3719 0.6818 0.6480 1
Si Si4 4 0.0169 0.1229 0.4208 1
Si Si5 4 0.1177 0.2359 0.0314 1
Si Si6 4 0.2515 0.5333 0.3021 1
Si Si7 4 0.2974 0.5305 0.7545 1
Si Si8 4 0.3295 0.6674 0.4131 1
Si Si9 4 0.4593 0.0583 0.3684 1
O O10 4 0.0128 0.7383 0.1190 1
O O11 4 0.0268 0.0471 0.2433 1
O O12 4 0.0613 0.1583 0.4870 1
O O13 4 0.0904 0.7390 0.4282 1
O O14 4 0.0918 0.1158 0.9958 1
O O15 4 0.1931 0.5477 0.6020 1
O O16 4 0.2191 0.2153 0.7293 1
O O17 4 0.2434 0.5460 0.0967 1
O O18 4 0.2487 0.6517 0.7214 1
O O19 4 0.2636 0.0483 0.4118 1
O O20 4 0.2675 0.0908 0.8335 1
O O21 4 0.2702 0.6390 0.3460 1
O O22 4 0.3601 0.5459 0.4477 1
O O23 4 0.3917 0.5451 0.8221 1
O O24 4 0.4080 0.2429 0.0701 1
O O25 4 0.4156 0.1785 0.3342 1
O O26 4 0.4498 0.6667 0.5682 1
O O27 4 0.4836 0.5440 0.2683 1
] | 0.018 | 0.161 | 0.0168 | 0.133 |
MP | MnH6SO6 | data_[Mn4H24S4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.6746]
_cell_length_b [9.6069]
_cell_length_c [9.9240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [MnH6SO6]
_chemical_formula_sum '[Mn4 H24 S4 O24]'
_cell_volume [541.0124]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2461 0.1905 0.2750 1
H H1 4 0.0026 0.7363 0.5396 1
H H2 4 0.0127 0.5987 0.6303 1
H H3 4 0.0192 0.4008 0.1270 1
H H4 4 0.1036 0.9672 0.1013 1
H H5 4 0.1181 0.0321 0.5942 1
H H6 4 0.1837 0.7902 0.3513 1
S S7 4 0.2452 0.3421 0.5651 1
O O8 4 0.0095 0.2028 0.8653 1
O O9 4 0.0105 0.7974 0.3687 1
O O10 4 0.0294 0.4240 0.6198 1
O O11 4 0.0364 0.5762 0.1173 1
O O12 4 0.2424 0.3708 0.4113 1
O O13 4 0.2455 0.0140 0.1352 1
] | 4.537 | 0.046 | 0.6489 | 0.0509 |
MP | CsSbS2 | data_[Cs4Sb4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9983]
_cell_length_b [9.9551]
_cell_length_c [7.1881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsSbS2]
_chemical_formula_sum '[Cs4 Sb4 S8]'
_cell_volume [559.2343]
_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 0.3462 0.5718 0.2124 1
Sb Sb1 4 0.1013 0.1634 0.1453 1
S S2 4 0.1868 0.5675 0.6951 1
S S3 4 0.3080 0.2454 0.9550 1
] | 1.736 | 0.0 | 0.4244 | 0.0 |
MP | Na4SeS | data_[Na4Se1S1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.7500]
_cell_length_b [4.7500]
_cell_length_c [6.7237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Na4SeS]
_chemical_formula_sum '[Na4 Se1 S1]'
_cell_volume [151.7032]
_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
[
Na Na0 4 0.0000 0.5000 0.2438 1
Se Se1 1 0.5000 0.5000 0.5000 1
S S2 1 0.0000 0.0000 0.0000 1
] | 2.178 | 0.004 | 0.4742 | 0.0073 |
MP | Be3Bi(RhO2)9 | data_[Be18Bi6Rh54O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Bi 2.0200 1.6000 1.0350
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.7731]
_cell_length_b [15.7731]
_cell_length_c [9.3688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Be3Bi(RhO2)9]
_chemical_formula_sum '[Be18 Bi6 Rh54 O108]'
_cell_volume [2018.5820]
_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
[
Be Be0 18 0.0004 0.6659 0.0833 1
Bi Bi1 6 0.0000 0.0000 0.2500 1
Rh Rh2 18 0.0993 0.5354 0.4166 1
Rh Rh3 18 0.1003 0.2308 0.0814 1
Rh Rh4 18 0.1005 0.2315 0.4187 1
O O5 18 0.0178 0.4390 0.2505 1
O O6 18 0.0183 0.4384 0.5838 1
O O7 18 0.0183 0.4401 0.9156 1
O O8 18 0.0396 0.8836 0.9131 1
O O9 18 0.0396 0.8833 0.5868 1
O O10 18 0.0402 0.8758 0.2501 1
] | 0.414 | 0.02 | 0.1808 | 0.0264 |
MP | CsHF2 | data_[Cs4H4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.2392]
_cell_length_b [6.2392]
_cell_length_c [7.9282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [CsHF2]
_chemical_formula_sum '[Cs4 H4 F8]'
_cell_volume [308.6245]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.2500 1
H H1 4 0.0000 0.5000 0.0000 1
F F2 8 0.1308 0.3692 0.0000 1
] | 6.512 | 0.0 | 0.7399 | 0.0 |
MP | V2Cd6Se5O21 | data_[V8Cd24Se20O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.6290]
_cell_length_b [5.5494]
_cell_length_c [24.5014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3486]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V2Cd6Se5O21]
_chemical_formula_sum '[V8 Cd24 Se20 O84]'
_cell_volume [2118.9175]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0970 0.2231 0.2719 1
V V1 4 0.2088 0.7389 0.3133 1
Cd Cd2 4 0.0121 0.7024 0.8753 1
Cd Cd3 4 0.0874 0.7372 0.5274 1
Cd Cd4 4 0.2271 0.2173 0.5855 1
Cd Cd5 4 0.3764 0.6807 0.6444 1
Cd Cd6 4 0.4554 0.7102 0.7970 1
Cd Cd7 4 0.4693 0.2442 0.5427 1
Se Se8 4 0.1188 0.2052 0.9437 1
Se Se9 4 0.1419 0.7398 0.1581 1
Se Se10 4 0.3179 0.7145 0.5012 1
Se Se11 4 0.3391 0.1854 0.7212 1
Se Se12 4 0.4252 0.2195 0.8898 1
O O13 4 0.0303 0.2075 0.2143 1
O O14 4 0.0342 0.5042 0.4423 1
O O15 4 0.0462 0.1830 0.3293 1
O O16 4 0.0605 0.0427 0.4603 1
O O17 4 0.1070 0.5201 0.1069 1
O O18 4 0.1346 0.5127 0.6160 1
O O19 4 0.1610 0.7436 0.8726 1
O O20 4 0.1627 0.0093 0.7738 1
O O21 4 0.1675 0.1062 0.0054 1
O O22 4 0.1806 0.5043 0.7704 1
O O23 4 0.2425 0.6110 0.0303 1
O O24 4 0.2483 0.6626 0.1636 1
O O25 4 0.3166 0.7159 0.3245 1
O O26 4 0.3273 0.2099 0.1541 1
O O27 4 0.3514 0.5194 0.5567 1
O O28 4 0.4036 0.5890 0.9981 1
O O29 4 0.4119 0.5513 0.2149 1
O O30 4 0.4174 0.1092 0.2437 1
O O31 4 0.4425 0.0931 0.9539 1
O O32 4 0.4887 0.0189 0.8558 1
O O33 4 0.4930 0.0311 0.3868 1
] | 2.377 | 0.015 | 0.494 | 0.021 |
MP | Li2VFeO5 | data_[Li4V2Fe2O10]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [6.6459]
_cell_length_b [6.6459]
_cell_length_c [4.6383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Li2VFeO5]
_chemical_formula_sum '[Li4 V2 Fe2 O10]'
_cell_volume [204.8635]
_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 0.2500 0.2500 0.5000 1
V V1 2 0.0000 0.5000 0.1270 1
Fe Fe2 2 0.0000 0.0000 0.0000 1
O O3 8 0.0000 0.2272 0.2451 1
O O4 2 0.0000 0.5000 0.7672 1
] | 2.005 | 0.08 | 0.4557 | 0.0783 |
MP | K4In2Si8O21 | data_[K8In4Si16O42]
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
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 [8.5403]
_cell_length_b [11.6671]
_cell_length_c [13.6074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.6196]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4In2Si8O21]
_chemical_formula_sum '[K8 In4 Si16 O42]'
_cell_volume [1059.3327]
_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 0.1979 0.0325 0.1917 1
K K1 4 0.2205 0.6422 0.2046 1
In In2 4 0.2622 0.1662 0.9601 1
Si Si3 4 0.0247 0.6630 0.8358 1
Si Si4 4 0.2962 0.6320 0.5028 1
Si Si5 4 0.3137 0.0429 0.4956 1
Si Si6 4 0.3843 0.1735 0.7113 1
O O7 4 0.0347 0.6527 0.7216 1
O O8 4 0.0922 0.7134 0.4085 1
O O9 4 0.1545 0.5640 0.9449 1
O O10 4 0.2046 0.1540 0.4091 1
O O11 4 0.2129 0.1399 0.7267 1
O O12 4 0.2139 0.5042 0.4917 1
O O13 4 0.3403 0.2083 0.1388 1
O O14 4 0.3997 0.6818 0.6468 1
O O15 4 0.4021 0.0617 0.6431 1
O O16 4 0.4387 0.6495 0.4644 1
O O17 2 0.5000 0.0000 0.5000 1
] | 3.837 | 0.0 | 0.6076 | 0.0 |
MP | Co(AsO3)2 | data_[Co1As2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [4.8610]
_cell_length_b [4.8610]
_cell_length_c [4.5557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Co(AsO3)2]
_chemical_formula_sum '[Co1 As2 O6]'
_cell_volume [93.2271]
_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
[
Co Co0 1 0.0000 0.0000 0.0000 1
As As1 2 0.3333 0.6667 0.5000 1
O O2 6 0.0000 0.3628 0.2743 1
] | 2.066 | 0.0 | 0.4623 | 0.0 |
MP | Li2ZrFe(PO4)3 | data_[Li8Zr4Fe4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.9407]
_cell_length_b [8.7910]
_cell_length_c [12.3787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li2ZrFe(PO4)3]
_chemical_formula_sum '[Li8 Zr4 Fe4 P12 O48]'
_cell_volume [972.9260]
_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 0.2162 0.0310 0.3164 1
Li Li1 4 0.2271 0.5349 0.1774 1
Zr Zr2 4 0.0396 0.5017 0.3858 1
Fe Fe3 4 0.0410 0.0037 0.1102 1
P P4 4 0.1017 0.8599 0.8519 1
P P5 4 0.1106 0.3493 0.6478 1
P P6 4 0.2488 0.7930 0.5054 1
O O7 4 0.0132 0.5800 0.2219 1
O O8 4 0.0171 0.0759 0.2742 1
O O9 4 0.0677 0.9073 0.9687 1
O O10 4 0.0722 0.3998 0.5310 1
O O11 4 0.1063 0.1750 0.6566 1
O O12 4 0.1073 0.6829 0.8435 1
O O13 4 0.1415 0.6967 0.4357 1
O O14 4 0.1426 0.1950 0.0701 1
O O15 4 0.1619 0.8989 0.5821 1
O O16 4 0.1672 0.3989 0.9235 1
O O17 4 0.2343 0.9124 0.1803 1
O O18 4 0.2400 0.4185 0.3173 1
] | 2.457 | 0.003 | 0.5016 | 0.0058 |
MP | V2Se2O11 | data_[V8Se8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.7027]
_cell_length_b [5.6905]
_cell_length_c [9.7565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.6939]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [V2Se2O11]
_chemical_formula_sum '[V8 Se8 O44]'
_cell_volume [804.3043]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.1217 0.0764 0.2895 1
Se Se1 8 0.1464 0.3822 0.5937 1
O O2 8 0.0909 0.3820 0.1104 1
O O3 8 0.0922 0.1358 0.6161 1
O O4 8 0.1465 0.3677 0.4204 1
O O5 8 0.1581 0.1120 0.9214 1
O O6 8 0.2449 0.1343 0.2764 1
O O7 4 0.0000 0.0964 0.2500 1
] | 2.181 | 0.0 | 0.4745 | 0.0 |
MP | KNd(PO3)4 | data_[K4Nd4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.0078]
_cell_length_b [12.6701]
_cell_length_c [10.7489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4372]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KNd(PO3)4]
_chemical_formula_sum '[K4 Nd4 P16 O48]'
_cell_volume [1021.9376]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1838 0.7500 1
Nd Nd1 4 0.0000 0.1207 0.2500 1
P P2 8 0.0427 0.3305 0.4996 1
P P3 8 0.2180 0.4772 0.9435 1
O O4 8 0.0571 0.2470 0.0971 1
O O5 8 0.0730 0.4278 0.4144 1
O O6 8 0.0928 0.3749 0.9300 1
O O7 8 0.1538 0.0140 0.9161 1
O O8 8 0.2079 0.3002 0.6131 1
O O9 8 0.2158 0.0271 0.1700 1
] | 5.356 | 0.002 | 0.6904 | 0.0042 |
MP | BaLa2Br8 | data_[Ba4La8Br32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [13.9417]
_cell_length_b [13.9417]
_cell_length_c [8.3482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [BaLa2Br8]
_chemical_formula_sum '[Ba4 La8 Br32]'
_cell_volume [1622.6352]
_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 2 0.0000 0.0000 0.0000 1
Ba Ba1 2 0.0000 0.5000 0.7500 1
La La2 8 0.1364 0.7897 0.4468 1
Br Br3 8 0.0269 0.2380 0.6942 1
Br Br4 8 0.0469 0.1436 0.2917 1
Br Br5 8 0.0882 0.3929 0.0634 1
Br Br6 8 0.1711 0.7527 0.0861 1
] | 3.13 | 0.069 | 0.5583 | 0.0698 |
MP | Li5Co3O8 | data_[Li5Co3O8]
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-1]
_cell_length_a [5.0306]
_cell_length_b [5.7499]
_cell_length_c [5.7896]
_cell_angle_alpha [60.4825]
_cell_angle_beta [74.3798]
_cell_angle_gamma [73.7543]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Co3O8]
_chemical_formula_sum '[Li5 Co3 O8]'
_cell_volume [138.1679]
_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 0.4963 0.7560 0.2483 1
Li Li1 2 0.4971 0.7559 0.7472 1
Li Li2 1 0.0000 0.0000 0.5000 1
Co Co3 1 0.0000 0.0000 0.0000 1
Co Co4 1 0.0000 0.5000 0.0000 1
Co Co5 1 0.0000 0.5000 0.5000 1
O O6 2 0.2168 0.1331 0.6493 1
O O7 2 0.2200 0.6087 0.6229 1
O O8 2 0.2220 0.1332 0.1120 1
O O9 2 0.2379 0.6435 0.1151 1
] | 0.271 | 0.042 | 0.1347 | 0.0474 |
MP | Ca(BiO2)2 | data_[Ca16Bi32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.0244]
_cell_length_b [11.8407]
_cell_length_c [12.5429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9903]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca(BiO2)2]
_chemical_formula_sum '[Ca16 Bi32 O64]'
_cell_volume [2071.3920]
_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
[
Ca Ca0 8 0.0476 0.0997 0.4187 1
Ca Ca1 8 0.2050 0.2129 0.3374 1
Bi Bi2 8 0.0622 0.4066 0.4386 1
Bi Bi3 8 0.0854 0.2601 0.9927 1
Bi Bi4 8 0.1477 0.0958 0.7662 1
Bi Bi5 8 0.1901 0.4591 0.7822 1
O O6 8 0.0033 0.1078 0.9252 1
O O7 8 0.0521 0.3753 0.6008 1
O O8 8 0.0639 0.2832 0.1419 1
O O9 8 0.1012 0.0630 0.2840 1
O O10 8 0.1464 0.7297 0.9574 1
O O11 8 0.1870 0.9228 0.1327 1
O O12 8 0.1994 0.4902 0.6201 1
O O13 8 0.2288 0.1911 0.1658 1
] | 2.609 | 0.0 | 0.5154 | 0.0 |
MP | Li7Mn4CoO12 | data_[Li7Mn4Co1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.8324]
_cell_length_b [2.8680]
_cell_length_c [13.3262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1343]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li7Mn4CoO12]
_chemical_formula_sum '[Li7 Mn4 Co1 O12]'
_cell_volume [217.9346]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1666 0.0000 0.3260 1
Li Li1 1 0.1682 0.5000 0.8379 1
Li Li2 1 0.3349 0.5000 0.1678 1
Li Li3 1 0.4990 0.5000 0.4954 1
Li Li4 1 0.4997 0.0000 0.0097 1
Li Li5 1 0.8334 0.5000 0.1671 1
Li Li6 1 0.8340 0.0000 0.6644 1
Mn Mn7 1 0.0122 0.0000 0.0138 1
Mn Mn8 1 0.3288 0.0000 0.6634 1
Mn Mn9 1 0.6581 0.0000 0.3228 1
Mn Mn10 1 0.6699 0.5000 0.8381 1
Co Co11 1 0.9951 0.5000 0.4932 1
O O12 1 0.0787 0.0000 0.1516 1
O O13 1 0.0998 0.5000 0.6667 1
O O14 1 0.2179 0.0000 0.4949 1
O O15 1 0.2264 0.5000 0.9994 1
O O16 1 0.4412 0.0000 0.8372 1
O O17 1 0.4429 0.5000 0.3363 1
O O18 1 0.5602 0.5000 0.6615 1
O O19 1 0.5914 0.0000 0.1847 1
O O20 1 0.7688 0.0000 0.4895 1
O O21 1 0.7784 0.5000 0.0046 1
O O22 1 0.8919 0.5000 0.3322 1
O O23 1 0.9026 0.0000 0.8417 1
] | 0.981 | 0.063 | 0.3114 | 0.0651 |
MP | H2PbCl2O7 | data_[H8Pb4Cl8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6668]
_cell_length_b [7.9435]
_cell_length_c [8.9525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.8008]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [H2PbCl2O7]
_chemical_formula_sum '[H8 Pb4 Cl8 O28]'
_cell_volume [660.9301]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0407 0.2405 0.8693 1
Pb Pb1 4 0.0000 0.3835 0.2500 1
Cl Cl2 8 0.1970 0.0180 0.6896 1
O O3 8 0.1156 0.1452 0.1105 1
O O4 8 0.1452 0.4764 0.6291 1
O O5 8 0.1977 0.0846 0.5323 1
O O6 4 0.0000 0.3115 0.7500 1
] | 4.457 | 0.011 | 0.6445 | 0.0164 |
MP | Ni(SO6)2 | data_[Ni1S2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2892]
_cell_length_b [6.9920]
_cell_length_c [7.9196]
_cell_angle_alpha [73.2604]
_cell_angle_beta [70.5798]
_cell_angle_gamma [88.7566]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ni(SO6)2]
_chemical_formula_sum '[Ni1 S2 O12]'
_cell_volume [313.4692]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 1 0.0000 0.0000 0.0000 1
S S1 2 0.4849 0.4259 0.3041 1
O O2 2 0.0205 0.9374 0.7745 1
O O3 2 0.0574 0.7530 0.0836 1
O O4 2 0.1919 0.0657 0.1254 1
O O5 2 0.2919 0.6036 0.6853 1
O O6 2 0.3098 0.2649 0.4009 1
O O7 2 0.4376 0.6169 0.2007 1
] | 0.684 | 0.739 | 0.2506 | 0.3793 |
MP | Na5Zr2MnF15 | data_[Na20Zr8Mn4F60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [21.5060]
_cell_length_b [7.8049]
_cell_length_c [7.6041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Na5Zr2MnF15]
_chemical_formula_sum '[Na20 Zr8 Mn4 F60]'
_cell_volume [1276.3716]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1231 0.2455 0.2500 1
Na Na1 8 0.2415 0.0000 0.0000 1
Na Na2 4 0.0000 0.5000 0.0000 1
Zr Zr3 8 0.1353 0.2785 0.7500 1
Mn Mn4 4 0.0000 0.0000 0.0000 1
F F5 16 0.0662 0.2004 0.5649 1
F F6 16 0.1831 0.2604 0.5143 1
F F7 8 0.0729 0.4906 0.7500 1
F F8 8 0.1627 0.0234 0.7500 1
F F9 8 0.1944 0.4878 0.7500 1
F F10 4 0.0000 0.1105 0.2500 1
] | 3.851 | 0.006 | 0.6084 | 0.0101 |
MP | Hg2TeBr3 | data_[Hg8Te4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8578]
_cell_length_b [10.2822]
_cell_length_c [12.3206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hg2TeBr3]
_chemical_formula_sum '[Hg8 Te4 Br12]'
_cell_volume [830.1339]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0018 0.6892 0.5016 1
Hg Hg1 4 0.4767 0.5487 0.1591 1
Te Te2 4 0.0963 0.5703 0.1191 1
Br Br3 4 0.2441 0.2386 0.2686 1
Br Br4 4 0.2569 0.5013 0.5121 1
Br Br5 4 0.3407 0.6544 0.8636 1
] | 1.882 | 0.0 | 0.4418 | 0.0 |
MP | TlAsO6 | data_[Tl8As8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.0117]
_cell_length_b [10.8918]
_cell_length_c [10.7283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [TlAsO6]
_chemical_formula_sum '[Tl8 As8 O48]'
_cell_volume [1053.0156]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.1423 0.6739 0.1238 1
As As1 8 0.0416 0.1313 0.6631 1
O O2 8 0.0146 0.0178 0.3300 1
O O3 8 0.0464 0.1988 0.8104 1
O O4 8 0.0780 0.7196 0.9264 1
O O5 8 0.1869 0.0260 0.0590 1
O O6 8 0.2207 0.1422 0.6004 1
O O7 8 0.2398 0.1777 0.3158 1
] | 0.527 | 0.443 | 0.2122 | 0.2729 |
MP | Li3Cr4P9O32 | data_[Li6Cr8P18O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [13.7703]
_cell_length_b [13.7703]
_cell_length_c [6.2575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [Li3Cr4P9O32]
_chemical_formula_sum '[Li6 Cr8 P18 O64]'
_cell_volume [1186.5607]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.5000 0.3542 1
Li Li1 2 0.0000 0.0000 0.0000 1
Cr Cr2 8 0.1203 0.8050 0.3769 1
P P3 8 0.0587 0.3040 0.6097 1
P P4 8 0.1075 0.7523 0.8666 1
P P5 2 0.0000 0.0000 0.5000 1
O O6 8 0.0037 0.2764 0.8326 1
O O7 8 0.0057 0.2499 0.4284 1
O O8 8 0.0571 0.4128 0.5948 1
O O9 8 0.0626 0.9371 0.3472 1
O O10 8 0.1065 0.8120 0.0727 1
O O11 8 0.1337 0.8202 0.6803 1
O O12 8 0.1590 0.6659 0.3773 1
O O13 8 0.1598 0.2566 0.6397 1
] | 0.601 | 0.072 | 0.231 | 0.0722 |
MP | ZnCu2GeS4 | data_[Zn2Cu4Ge2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [5.3338]
_cell_length_b [5.3338]
_cell_length_c [10.7085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [ZnCu2GeS4]
_chemical_formula_sum '[Zn2 Cu4 Ge2 S8]'
_cell_volume [304.6441]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
Cu Cu1 4 0.0000 0.5000 0.2500 1
Ge Ge2 2 0.0000 0.0000 0.5000 1
S S3 8 0.2425 0.2425 0.3723 1
] | 0.369 | 0.0 | 0.1672 | 0.0 |
MP | Rh2O3 | data_[Rh12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.2101]
_cell_length_b [5.2101]
_cell_length_c [14.0898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Rh2O3]
_chemical_formula_sum '[Rh12 O18]'
_cell_volume [331.2337]
_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
[
Rh Rh0 12 0.0000 0.0000 0.1506 1
O O1 18 0.0000 0.2996 0.2500 1
] | 0.619 | 0.03 | 0.2354 | 0.0364 |
MP | Ba5Li2(WO5)3 | data_[Ba10Li4W6O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.8464]
_cell_length_b [5.8464]
_cell_length_c [24.3400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Ba5Li2(WO5)3]
_chemical_formula_sum '[Ba10 Li4 W6 O30]'
_cell_volume [720.5009]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.1497 1
Ba Ba1 2 0.0000 0.0000 0.3499 1
Ba Ba2 2 0.3333 0.6667 0.0530 1
Ba Ba3 2 0.3333 0.6667 0.4577 1
Ba Ba4 2 0.3333 0.6667 0.7424 1
Li Li5 2 0.0000 0.0000 0.0092 1
Li Li6 2 0.3333 0.6667 0.1812 1
W W7 2 0.3333 0.6667 0.2991 1
W W8 2 0.3333 0.6667 0.5993 1
W W9 2 0.3333 0.6667 0.9024 1
O O10 6 0.0004 0.5002 0.8509 1
O O11 6 0.0187 0.5093 0.6468 1
O O12 6 0.1759 0.8241 0.5528 1
O O13 6 0.1768 0.3537 0.9428 1
O O14 6 0.1774 0.3547 0.2587 1
] | 2.291 | 0.0 | 0.4856 | 0.0 |
MP | Rb3As11 | data_[Rb12As44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [11.6756]
_cell_length_b [15.4186]
_cell_length_c [11.1669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Rb3As11]
_chemical_formula_sum '[Rb12 As44]'
_cell_volume [2010.2787]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2311 0.0164 0.4103 1
Rb Rb1 4 0.0000 0.2938 0.2500 1
As As2 8 0.0373 0.1462 0.0033 1
As As3 8 0.0675 0.3643 0.6025 1
As As4 8 0.0770 0.1165 0.6731 1
As As5 8 0.1132 0.2829 0.9318 1
As As6 8 0.1792 0.2551 0.7213 1
As As7 4 0.0000 0.4683 0.7500 1
] | 1.554 | 0.0 | 0.401 | 0.0 |
MP | CeS2NO8 | data_[Ce2S4N2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0163]
_cell_length_b [5.3484]
_cell_length_c [9.1280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6552]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CeS2NO8]
_chemical_formula_sum '[Ce2 S4 N2 O16]'
_cell_volume [337.6877]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.1958 0.2500 0.7718 1
S S1 2 0.1881 0.7500 0.5763 1
S S2 2 0.2755 0.7500 0.0646 1
N N3 2 0.3167 0.2500 0.3072 1
O O4 4 0.2766 0.5224 0.9700 1
O O5 4 0.3082 0.5187 0.5917 1
O O6 2 0.0620 0.7500 0.4284 1
O O7 2 0.0758 0.7500 0.7017 1
O O8 2 0.0964 0.7500 0.1311 1
O O9 2 0.4479 0.7500 0.1811 1
] | 0.509 | 0.46 | 0.2075 | 0.2799 |
MP | BaGa4O7 | data_[Ba4Ga16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.8413]
_cell_length_b [9.5065]
_cell_length_c [5.8597]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaGa4O7]
_chemical_formula_sum '[Ba4 Ga16 O28]'
_cell_volume [746.0362]
_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 0.3100 0.2500 1
Ga Ga1 8 0.1201 0.0645 0.7684 1
Ga Ga2 8 0.1737 0.4133 0.8010 1
O O3 8 0.1222 0.4616 0.0531 1
O O4 8 0.1263 0.2440 0.6669 1
O O5 8 0.1862 0.0578 0.0974 1
O O6 4 0.0000 0.0234 0.2500 1
] | 2.577 | 0.0 | 0.5126 | 0.0 |
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