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 | CrP2H15N2O11 | data_[Cr4P8H60N8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3042]
_cell_length_b [12.2463]
_cell_length_c [7.5341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6527]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CrP2H15N2O11]
_chemical_formula_sum '[Cr4 P8 H60 N8 O44]'
_cell_volume [1181.9934]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.2204 0.0000 0.2833 1
P P1 8 0.1302 0.3773 0.3541 1
H H2 8 0.0691 0.2103 0.7323 1
H H3 8 0.1019 0.0668 0.4966 1
H H4 8 0.1258 0.1233 0.9853 1
H H5 8 0.1591 0.1982 0.1692 1
H H6 8 0.1776 0.4328 0.9567 1
H H7 8 0.1844 0.1620 0.7604 1
H H8 4 0.0000 0.3264 0.5000 1
H H9 4 0.0319 0.0000 0.3131 1
H H10 4 0.0950 0.5000 0.7909 1
N N11 4 0.1010 0.0000 0.4144 1
N N12 4 0.1701 0.5000 0.8726 1
O O13 8 0.0273 0.3197 0.3596 1
O O14 8 0.1123 0.1440 0.7665 1
O O15 8 0.1404 0.1208 0.1240 1
O O16 8 0.1796 0.3266 0.2145 1
O O17 8 0.2027 0.3863 0.5495 1
O O18 4 0.0935 0.5000 0.2792 1
] | 3.781 | 0.022 | 0.604 | 0.0285 |
MP | Li5Fe4(PO4)4 | data_[Li20Fe16P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.4823]
_cell_length_b [10.2557]
_cell_length_c [10.3875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0009]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li5Fe4(PO4)4]
_chemical_formula_sum '[Li20 Fe16 P16 O64]'
_cell_volume [1436.2899]
_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 0.0948 0.0272 0.0837 1
Li Li1 4 0.2300 0.0313 0.3459 1
Li Li2 4 0.2312 0.4705 0.8468 1
Li Li3 4 0.4752 0.2176 0.6613 1
Li Li4 4 0.4756 0.2824 0.1559 1
Fe Fe5 4 0.2285 0.2265 0.6548 1
Fe Fe6 4 0.2287 0.2884 0.1581 1
Fe Fe7 4 0.4710 0.4650 0.8443 1
Fe Fe8 4 0.4801 0.0283 0.3513 1
P P9 4 0.1028 0.2802 0.4039 1
P P10 4 0.1044 0.2172 0.9061 1
P P11 4 0.3475 0.0320 0.0967 1
P P12 4 0.3575 0.4656 0.5924 1
O O13 4 0.0060 0.2373 0.3381 1
O O14 4 0.0095 0.2734 0.8412 1
O O15 4 0.1015 0.2444 0.0553 1
O O16 4 0.1027 0.2382 0.5496 1
O O17 4 0.1088 0.4321 0.3889 1
O O18 4 0.1102 0.0668 0.8915 1
O O19 4 0.1961 0.2186 0.3396 1
O O20 4 0.1976 0.2803 0.8439 1
O O21 4 0.2454 0.0191 0.6525 1
O O22 4 0.2678 0.4762 0.1696 1
O O23 4 0.3426 0.4932 0.4494 1
O O24 4 0.3517 0.0038 0.4518 1
O O25 4 0.3523 0.1812 0.1204 1
O O26 4 0.3572 0.3157 0.6221 1
O O27 4 0.4358 0.0326 0.6683 1
O O28 4 0.4585 0.4762 0.1392 1
] | 0.141 | 0.098 | 0.0835 | 0.0914 |
MP | Ga2Pb2S5 | data_[Ga16Pb16S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.2149]
_cell_length_b [12.5745]
_cell_length_c [12.1249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ga2Pb2S5]
_chemical_formula_sum '[Ga16 Pb16 S40]'
_cell_volume [1709.8755]
_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
[
Ga Ga0 8 0.0643 0.0432 0.3008 1
Ga Ga1 8 0.2352 0.5253 0.0401 1
Pb Pb2 8 0.0098 0.7068 0.4828 1
Pb Pb3 8 0.2358 0.1935 0.7550 1
S S4 8 0.0068 0.2148 0.2896 1
S S5 8 0.0740 0.0676 0.6134 1
S S6 8 0.0887 0.5283 0.6238 1
S S7 8 0.2422 0.5353 0.3628 1
S S8 8 0.2462 0.7051 0.0294 1
] | 2.017 | 0.012 | 0.457 | 0.0176 |
MP | Zr2N2O | data_[Zr4N4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.4889]
_cell_length_b [4.3515]
_cell_length_c [8.7821]
_cell_angle_alpha [100.6958]
_cell_angle_beta [90.2789]
_cell_angle_gamma [90.0450]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zr2N2O]
_chemical_formula_sum '[Zr4 N4 O2]'
_cell_volume [131.0125]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.2458 0.8803 0.3290 1
Zr Zr1 2 0.2623 0.7081 0.8933 1
N N2 2 0.2437 0.3318 0.2485 1
N N3 2 0.2639 0.2137 0.8999 1
O O4 2 0.2517 0.1884 0.5622 1
] | 0.87 | 0.093 | 0.2902 | 0.0879 |
MP | Ba(ReO6)2 | data_[Ba4Re8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4384]
_cell_length_b [12.6209]
_cell_length_c [13.8931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.8857]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba(ReO6)2]
_chemical_formula_sum '[Ba4 Re8 O48]'
_cell_volume [1107.4639]
_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 0.3157 0.2467 0.5719 1
Re Re1 4 0.2135 0.5734 0.4589 1
Re Re2 4 0.3412 0.6115 0.0878 1
O O3 4 0.0121 0.1541 0.1106 1
O O4 4 0.0336 0.5321 0.7681 1
O O5 4 0.0818 0.6513 0.0407 1
O O6 4 0.0979 0.2128 0.8230 1
O O7 4 0.1377 0.0635 0.9413 1
O O8 4 0.1466 0.1403 0.7079 1
O O9 4 0.2121 0.6645 0.7850 1
O O10 4 0.3472 0.0250 0.5664 1
O O11 4 0.3473 0.6019 0.6028 1
O O12 4 0.3808 0.5998 0.4083 1
O O13 4 0.4323 0.6820 0.0123 1
O O14 4 0.4960 0.1406 0.2679 1
] | 0.544 | 0.298 | 0.2167 | 0.2078 |
MP | TcP4 | data_[Tc8P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.2768]
_cell_length_b [9.2718]
_cell_length_c [10.9138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [TcP4]
_chemical_formula_sum '[Tc8 P32]'
_cell_volume [635.1542]
_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
[
Tc Tc0 8 0.1212 0.1093 0.0754 1
P P1 8 0.0005 0.7083 0.0690 1
P P2 8 0.0595 0.2185 0.7358 1
P P3 8 0.1902 0.5533 0.7383 1
P P4 8 0.2436 0.5436 0.4188 1
] | 0.848 | 0.0 | 0.2858 | 0.0 |
MP | Sr2Fe23O38 | data_[Sr4Fe46O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3740]
_cell_length_b [5.9927]
_cell_length_c [23.4347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sr2Fe23O38]
_chemical_formula_sum '[Sr4 Fe46 O76]'
_cell_volume [1456.8870]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.1773 0.5000 0.2504 1
Sr Sr1 2 0.3370 0.0000 0.7495 1
Fe Fe2 4 0.0845 0.2510 0.3923 1
Fe Fe3 4 0.0849 0.2497 0.1096 1
Fe Fe4 4 0.4154 0.2481 0.6091 1
Fe Fe5 4 0.4179 0.2487 0.8893 1
Fe Fe6 2 0.0005 0.0000 0.9994 1
Fe Fe7 2 0.0023 0.0000 0.7455 1
Fe Fe8 2 0.1657 0.5000 0.5285 1
Fe Fe9 2 0.1678 0.5000 0.6903 1
Fe Fe10 2 0.1679 0.5000 0.9729 1
Fe Fe11 2 0.1679 0.0000 0.6096 1
Fe Fe12 2 0.1693 0.5000 0.8079 1
Fe Fe13 2 0.1700 0.0000 0.8896 1
Fe Fe14 2 0.3328 0.5000 0.3927 1
Fe Fe15 2 0.3333 0.5000 0.1095 1
Fe Fe16 2 0.3333 0.0000 0.4738 1
Fe Fe17 2 0.3342 0.0000 0.0261 1
Fe Fe18 2 0.3354 0.0000 0.3097 1
Fe Fe19 2 0.3368 0.0000 0.1952 1
Fe Fe20 2 0.4997 0.5000 0.5011 1
O O21 4 0.0771 0.2324 0.5539 1
O O22 4 0.0793 0.2333 0.9465 1
O O23 4 0.0936 0.2729 0.7485 1
O O24 4 0.2477 0.2593 0.3498 1
O O25 4 0.2503 0.2512 0.1525 1
O O26 4 0.2532 0.2423 0.6511 1
O O27 4 0.2545 0.2420 0.8473 1
O O28 4 0.4019 0.2131 0.2473 1
O O29 4 0.4222 0.2658 0.4492 1
O O30 4 0.4226 0.2665 0.0521 1
O O31 2 0.0001 0.0000 0.3548 1
O O32 2 0.0010 0.0000 0.1467 1
O O33 2 0.0018 0.0000 0.8476 1
O O34 2 0.0028 0.5000 0.1523 1
O O35 2 0.0031 0.5000 0.3495 1
O O36 2 0.1559 0.0000 0.4491 1
O O37 2 0.1571 0.0000 0.0520 1
O O38 2 0.1661 0.5000 0.4456 1
O O39 2 0.1674 0.5000 0.0569 1
O O40 2 0.1999 0.0000 0.2504 1
O O41 2 0.3197 0.5000 0.7486 1
O O42 2 0.3323 0.0000 0.5563 1
O O43 2 0.3350 0.0000 0.9429 1
O O44 2 0.3439 0.5000 0.5535 1
O O45 2 0.3449 0.5000 0.9463 1
O O46 2 0.4943 0.0000 0.6510 1
O O47 2 0.4959 0.0000 0.8468 1
O O48 2 0.4995 0.5000 0.6521 1
] | 0.073 | 0.104 | 0.0506 | 0.0957 |
MP | BaCaLaBiO6 | data_[Ba4Ca4La4Bi4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
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 [F-43m]
_cell_length_a [8.6059]
_cell_length_b [8.6059]
_cell_length_c [8.6059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaCaLaBiO6]
_chemical_formula_sum '[Ba4 Ca4 La4 Bi4 O24]'
_cell_volume [637.3624]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2500 0.2500 0.2500 1
Ca Ca1 4 0.0000 0.0000 0.5000 1
La La2 4 0.2500 0.2500 0.7500 1
Bi Bi3 4 0.0000 0.0000 0.0000 1
O O4 24 0.0000 0.0000 0.2431 1
] | 2.154 | 0.159 | 0.4717 | 0.1317 |
MP | LiCa7(GeH)3 | data_[Li4Ca28Ge12H12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8592]
_cell_length_b [13.7315]
_cell_length_c [8.7408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCa7(GeH)3]
_chemical_formula_sum '[Li4 Ca28 Ge12 H12]'
_cell_volume [1183.3527]
_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 0.1354 0.2500 0.7552 1
Ca Ca1 8 0.0900 0.1095 0.0551 1
Ca Ca2 8 0.1127 0.6104 0.3295 1
Ca Ca3 8 0.1858 0.1191 0.4544 1
Ca Ca4 4 0.1156 0.7500 0.6956 1
Ge Ge5 8 0.1318 0.5250 0.7114 1
Ge Ge6 4 0.1059 0.7500 0.0759 1
H H7 4 0.0301 0.2500 0.5447 1
H H8 4 0.1287 0.2500 0.2512 1
H H9 4 0.2455 0.2500 0.9652 1
] | 0.715 | 0.0 | 0.2576 | 0.0 |
MP | Al2CoRh | data_[Al4Co2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.4756]
_cell_length_b [9.5592]
_cell_length_c [13.7614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Al2CoRh]
_chemical_formula_sum '[Al4 Co2 Rh2]'
_cell_volume [1246.4906]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.2475 0.5000 0.5000 1
Co Co1 2 0.0000 0.0000 0.0000 1
Rh Rh2 2 0.0000 0.5000 0.5000 1
] | 0.07 | 3.022 | 0.0489 | 0.7933 |
MP | RbBrO3 | data_[Rb3Br3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.3006]
_cell_length_b [6.3006]
_cell_length_c [8.5717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [RbBrO3]
_chemical_formula_sum '[Rb3 Br3 O9]'
_cell_volume [294.6914]
_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 0.0097 1
Br Br1 3 0.0000 0.0000 0.5287 1
O O2 9 0.1917 0.3834 0.2752 1
] | 3.995 | 0.0 | 0.6174 | 0.0 |
MP | Li2Ti3ZnO8 | data_[Li8Ti12Zn4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [8.4469]
_cell_length_b [8.4469]
_cell_length_c [8.4469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Li2Ti3ZnO8]
_chemical_formula_sum '[Li8 Ti12 Zn4 O32]'
_cell_volume [602.6922]
_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 0.0021 0.4979 0.5021 1
Li Li1 4 0.1248 0.8752 0.3752 1
Ti Ti2 12 0.1204 0.6273 0.1349 1
Zn Zn3 4 0.2479 0.7479 0.7521 1
O O4 12 0.1070 0.1272 0.3897 1
O O5 12 0.1231 0.1444 0.8586 1
O O6 4 0.1121 0.6121 0.8879 1
O O7 4 0.1389 0.3611 0.6389 1
] | 3.175 | 0.0 | 0.5617 | 0.0 |
MP | Li2FeAsCO7 | data_[Li4Fe2As2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1807]
_cell_length_b [6.6103]
_cell_length_c [8.6664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4707]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2FeAsCO7]
_chemical_formula_sum '[Li4 Fe2 As2 C2 O14]'
_cell_volume [296.2428]
_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 0.2937 0.0134 0.2058 1
Fe Fe1 2 0.2875 0.7500 0.6575 1
As As2 2 0.2229 0.2500 0.5780 1
C C3 2 0.2382 0.7500 0.9462 1
O O4 4 0.3289 0.0464 0.6844 1
O O5 2 0.0418 0.7500 0.8418 1
O O6 2 0.1102 0.7500 0.4497 1
O O7 2 0.2097 0.7500 0.0904 1
O O8 2 0.3338 0.2500 0.3940 1
O O9 2 0.4669 0.7500 0.8874 1
] | 2.222 | 0.026 | 0.4787 | 0.0325 |
MP | Ti(FeO2)3 | data_[Ti3Fe9O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.1691]
_cell_length_b [5.1691]
_cell_length_c [13.9084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti(FeO2)3]
_chemical_formula_sum '[Ti3 Fe9 O18]'
_cell_volume [321.8352]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 3 0.0000 0.0000 0.1458 1
Fe Fe1 3 0.0000 0.0000 0.3524 1
Fe Fe2 3 0.0000 0.0000 0.6434 1
Fe Fe3 3 0.0000 0.0000 0.8523 1
O O4 9 0.0077 0.3234 0.7532 1
O O5 9 0.0489 0.6844 0.9155 1
] | 1.333 | 0.062 | 0.3697 | 0.0643 |
MP | NbTlBr4O | data_[Nb2Tl2Br8O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.9307]
_cell_length_b [4.0830]
_cell_length_c [7.8405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9969]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NbTlBr4O]
_chemical_formula_sum '[Nb2 Tl2 Br8 O2]'
_cell_volume [426.4739]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0000 0.5568 0.5000 1
Tl Tl1 2 0.0000 0.0003 0.0000 1
Br Br2 4 0.1340 0.4865 0.3354 1
Br Br3 4 0.1385 0.4869 0.7999 1
O O4 2 0.0000 0.9952 0.5000 1
] | 1.25 | 0.0 | 0.357 | 0.0 |
MP | Li4Mn2C4SO16 | data_[Li32Mn16C32S8O128]
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
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 [Fddd]
_cell_length_a [12.9686]
_cell_length_b [13.5164]
_cell_length_c [13.8709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Li4Mn2C4SO16]
_chemical_formula_sum '[Li32 Mn16 C32 S8 O128]'
_cell_volume [2431.4125]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 16 0.0000 0.1993 0.0000 1
Li Li1 16 0.0455 0.2500 0.2500 1
Mn Mn2 16 0.1250 0.1250 0.6250 1
C C3 32 0.0979 0.0998 0.4142 1
S S4 8 0.0000 0.0000 0.0000 1
O O5 32 0.0247 0.1102 0.3502 1
O O6 32 0.0688 0.0656 0.0584 1
O O7 32 0.0832 0.2167 0.8490 1
O O8 32 0.0989 0.1583 0.4882 1
] | 0.79 | 0.068 | 0.2739 | 0.069 |
MP | LiMn3Al2(HO2)6 | data_[Li2Mn6Al4H12O24]
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
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.1848]
_cell_length_b [8.8280]
_cell_length_c [9.7002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7520]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiMn3Al2(HO2)6]
_chemical_formula_sum '[Li2 Mn6 Al4 H12 O24]'
_cell_volume [436.1970]
_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 0.5000 0.5000 1
Mn Mn1 4 0.0000 0.3352 0.0000 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
Al Al3 4 0.0000 0.1668 0.5000 1
H H4 8 0.2444 0.3256 0.7066 1
H H5 4 0.2250 0.0000 0.7069 1
O O6 8 0.2058 0.1683 0.1011 1
O O7 8 0.2178 0.3186 0.6038 1
O O8 4 0.1703 0.0000 0.6042 1
O O9 4 0.1739 0.5000 0.1088 1
] | 0.795 | 0.0 | 0.2749 | 0.0 |
MP | K2UCr(IO6)2 | data_[K8U4Cr4I8O48]
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
Cr 1.6600 1.4000 0.9400
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3100]
_cell_length_b [7.4011]
_cell_length_c [16.0198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0589]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2UCr(IO6)2]
_chemical_formula_sum '[K8 U4 Cr4 I8 O48]'
_cell_volume [1281.9598]
_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 0.2503 0.7458 0.6375 1
K K1 4 0.4998 0.2481 0.0470 1
U U2 4 0.1689 0.0098 0.3642 1
Cr Cr3 4 0.0772 0.2347 0.5532 1
I I4 4 0.1710 0.5154 0.3930 1
I I5 4 0.4022 0.2198 0.2711 1
O O6 4 0.0319 0.0141 0.2698 1
O O7 4 0.0682 0.6865 0.9388 1
O O8 4 0.0809 0.2059 0.4477 1
O O9 4 0.1050 0.0546 0.0797 1
O O10 4 0.1820 0.1087 0.6188 1
O O11 4 0.2155 0.7028 0.3312 1
O O12 4 0.2179 0.1789 0.8359 1
O O13 4 0.3005 0.0217 0.2744 1
O O14 4 0.3045 0.5231 0.4885 1
O O15 4 0.3059 0.0042 0.4593 1
O O16 4 0.4890 0.7034 0.1210 1
O O17 4 0.4926 0.1167 0.2066 1
] | 2.141 | 0.0 | 0.4703 | 0.0 |
MP | KAlSi3O8 | data_[K2Al2Si6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3259]
_cell_length_b [7.7228]
_cell_length_c [8.0273]
_cell_angle_alpha [112.9121]
_cell_angle_beta [104.4521]
_cell_angle_gamma [103.4940]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KAlSi3O8]
_chemical_formula_sum '[K2 Al2 Si6 O16]'
_cell_volume [376.2505]
_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 0.1373 0.2906 0.2758 1
Al Al1 2 0.2170 0.8221 0.1996 1
Si Si2 2 0.2321 0.1926 0.8293 1
Si Si3 2 0.3402 0.5929 0.8341 1
Si Si4 2 0.3520 0.8233 0.5946 1
O O5 2 0.0178 0.1460 0.8552 1
O O6 2 0.2203 0.6744 0.9708 1
O O7 2 0.2408 0.9772 0.6908 1
O O8 2 0.2519 0.7170 0.3583 1
O O9 2 0.2688 0.3446 0.7332 1
O O10 2 0.2870 0.6340 0.6450 1
O O11 2 0.4042 0.0662 0.3116 1
O O12 2 0.4120 0.3030 0.0488 1
] | 4.924 | 0.0 | 0.6693 | 0.0 |
MP | CsEu2I5 | data_[Cs4Eu8I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Eu 1.2000 1.8500 1.1985
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3177]
_cell_length_b [9.2040]
_cell_length_c [14.4681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsEu2I5]
_chemical_formula_sum '[Cs4 Eu8 I20]'
_cell_volume [1373.9016]
_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 0.4925 0.0569 0.1673 1
Eu Eu1 4 0.0035 0.5262 0.3189 1
Eu Eu2 4 0.2437 0.5718 0.0063 1
I I3 4 0.0418 0.1610 0.4009 1
I I4 4 0.2045 0.5482 0.5034 1
I I5 4 0.2108 0.1584 0.6835 1
I I6 4 0.2186 0.6865 0.7855 1
I I7 4 0.4648 0.1735 0.4253 1
] | 1.187 | 0.0 | 0.347 | 0.0 |
MP | Rb2Mo(OF2)2 | data_[Rb8Mo4O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.1013]
_cell_length_b [14.5358]
_cell_length_c [7.2521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0533]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb2Mo(OF2)2]
_chemical_formula_sum '[Rb8 Mo4 O8 F16]'
_cell_volume [643.0600]
_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 0.0000 0.2328 0.7500 1
Rb Rb1 4 0.0000 0.4441 0.2500 1
Mo Mo2 4 0.0000 0.1100 0.2500 1
O O3 8 0.2154 0.1163 0.4259 1
F F4 8 0.2298 0.1150 0.0599 1
F F5 4 0.0000 0.0238 0.7500 1
F F6 4 0.0000 0.2475 0.2500 1
] | 2.28 | 0.122 | 0.4845 | 0.108 |
MP | NaVP2O7 | data_[Na2V2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.9087]
_cell_length_b [8.3245]
_cell_length_c [7.1752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8755]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaVP2O7]
_chemical_formula_sum '[Na2 V2 P4 O14]'
_cell_volume [280.5692]
_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 0.2260 0.4128 0.2382 1
V V1 2 0.2204 0.9959 0.2320 1
P P2 2 0.2305 0.2629 0.6149 1
P P3 2 0.3845 0.6913 0.9946 1
O O4 2 0.0287 0.8073 0.3191 1
O O5 2 0.1530 0.1621 0.4309 1
O O6 2 0.1580 0.5598 0.9541 1
O O7 2 0.2653 0.8605 0.9967 1
O O8 2 0.4070 0.4115 0.5920 1
O O9 2 0.4159 0.1821 0.1345 1
O O10 2 0.4315 0.1467 0.7821 1
] | 2.16 | 0.0 | 0.4723 | 0.0 |
MP | K3Dy(AsS4)2 | data_[K12Dy4As8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Dy 1.2200 1.7500 1.1310
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5864]
_cell_length_b [18.9579]
_cell_length_c [9.0219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6115]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3Dy(AsS4)2]
_chemical_formula_sum '[K12 Dy4 As8 S32]'
_cell_volume [1604.4430]
_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 0.0045 0.7500 1
K K1 4 0.0000 0.2616 0.7500 1
K K2 4 0.0000 0.5000 0.0000 1
Dy Dy3 4 0.0000 0.2434 0.2500 1
As As4 8 0.2202 0.1229 0.6005 1
S S5 8 0.0103 0.1455 0.0241 1
S S6 8 0.1762 0.3231 0.1559 1
S S7 8 0.2019 0.3264 0.5610 1
S S8 8 0.2472 0.5104 0.8741 1
] | 1.654 | 0.0 | 0.4141 | 0.0 |
MP | Ti8Fe35O64 | data_[Ti8Fe35O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5306]
_cell_length_b [8.5617]
_cell_length_c [17.1154]
_cell_angle_alpha [90.2279]
_cell_angle_beta [90.2037]
_cell_angle_gamma [90.0617]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti8Fe35O64]
_chemical_formula_sum '[Ti8 Fe35 O64]'
_cell_volume [1250.0229]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.1069 0.3638 0.5609 1
Ti Ti1 1 0.1227 0.3574 0.0569 1
Ti Ti2 1 0.3751 0.1142 0.5721 1
Ti Ti3 1 0.3782 0.6162 0.8123 1
Ti Ti4 1 0.6276 0.1360 0.9457 1
Ti Ti5 1 0.6314 0.1215 0.4456 1
Ti Ti6 1 0.8829 0.1396 0.3156 1
Ti Ti7 1 0.8844 0.1450 0.8091 1
Fe Fe8 1 0.0033 0.5076 0.7426 1
Fe Fe9 1 0.0037 0.9931 0.4977 1
Fe Fe10 1 0.1125 0.6173 0.9344 1
Fe Fe11 1 0.1199 0.6179 0.4354 1
Fe Fe12 1 0.1270 0.8815 0.8081 1
Fe Fe13 1 0.1307 0.8731 0.3113 1
Fe Fe14 1 0.1368 0.1171 0.1820 1
Fe Fe15 1 0.2387 0.7487 0.6251 1
Fe Fe16 1 0.2484 0.7382 0.1244 1
Fe Fe17 1 0.2531 0.2448 0.8782 1
Fe Fe18 1 0.2569 0.2532 0.3782 1
Fe Fe19 1 0.3702 0.8797 0.9423 1
Fe Fe20 1 0.3716 0.3688 0.6889 1
Fe Fe21 1 0.3757 0.6269 0.3144 1
Fe Fe22 1 0.3783 0.3670 0.1862 1
Fe Fe23 1 0.3833 0.8699 0.4422 1
Fe Fe24 1 0.4928 0.5011 0.0013 1
Fe Fe25 1 0.4940 0.4872 0.4997 1
Fe Fe26 1 0.5010 0.0038 0.2537 1
Fe Fe27 1 0.5110 0.9951 0.7534 1
Fe Fe28 1 0.6153 0.8839 0.0653 1
Fe Fe29 1 0.6207 0.6297 0.6811 1
Fe Fe30 1 0.6261 0.3809 0.3172 1
Fe Fe31 1 0.6262 0.6302 0.1870 1
Fe Fe32 1 0.6349 0.3822 0.8166 1
Fe Fe33 1 0.7470 0.2560 0.6306 1
Fe Fe34 1 0.7489 0.7638 0.8743 1
Fe Fe35 1 0.7557 0.7594 0.3738 1
Fe Fe36 1 0.7589 0.2565 0.1289 1
Fe Fe37 1 0.8625 0.6277 0.5558 1
Fe Fe38 1 0.8710 0.6209 0.0557 1
Fe Fe39 1 0.8740 0.8839 0.6833 1
Fe Fe40 1 0.8751 0.8748 0.1852 1
Fe Fe41 1 0.9911 0.9915 0.9951 1
Fe Fe42 1 0.9997 0.4980 0.2458 1
O O43 1 0.1001 0.1396 0.0595 1
O O44 1 0.1091 0.6092 0.0614 1
O O45 1 0.1097 0.1215 0.3183 1
O O46 1 0.1103 0.1162 0.8212 1
O O47 1 0.1113 0.8609 0.6940 1
O O48 1 0.1179 0.6113 0.5550 1
O O49 1 0.1180 0.6320 0.3163 1
O O50 1 0.1274 0.8719 0.1928 1
O O51 1 0.1311 0.8625 0.4308 1
O O52 1 0.1339 0.3957 0.6741 1
O O53 1 0.1351 0.8690 0.9308 1
O O54 1 0.1375 0.3860 0.4449 1
O O55 1 0.1377 0.3725 0.1816 1
O O56 1 0.1378 0.1417 0.5525 1
O O57 1 0.1416 0.6321 0.8105 1
O O58 1 0.1430 0.3772 0.9477 1
O O59 1 0.3481 0.8964 0.5630 1
O O60 1 0.3540 0.3911 0.0691 1
O O61 1 0.3603 0.3557 0.5632 1
O O62 1 0.3628 0.8774 0.3150 1
O O63 1 0.3656 0.3931 0.8139 1
O O64 1 0.3657 0.8629 0.8158 1
O O65 1 0.3661 0.6235 0.4367 1
O O66 1 0.3746 0.1383 0.1942 1
O O67 1 0.3756 0.8519 0.0552 1
O O68 1 0.3788 0.6345 0.9272 1
O O69 1 0.3818 0.6344 0.6949 1
O O70 1 0.3854 0.3752 0.3086 1
O O71 1 0.3867 0.6126 0.1919 1
O O72 1 0.3907 0.1205 0.4421 1
O O73 1 0.3977 0.1104 0.9288 1
O O74 1 0.3981 0.1210 0.6798 1
O O75 1 0.6040 0.1386 0.5530 1
O O76 1 0.6053 0.3562 0.9365 1
O O77 1 0.6075 0.6314 0.8108 1
O O78 1 0.6099 0.3974 0.6973 1
O O79 1 0.6107 0.8923 0.9376 1
O O80 1 0.6120 0.3528 0.4310 1
O O81 1 0.6171 0.3836 0.1933 1
O O82 1 0.6216 0.8994 0.4265 1
O O83 1 0.6231 0.8652 0.1898 1
O O84 1 0.6310 0.6068 0.5651 1
O O85 1 0.6321 0.6152 0.3094 1
O O86 1 0.6330 0.6195 0.0675 1
O O87 1 0.6388 0.8610 0.6946 1
O O88 1 0.6428 0.1271 0.8195 1
O O89 1 0.6437 0.1379 0.3180 1
O O90 1 0.6520 0.1292 0.0540 1
O O91 1 0.8545 0.1058 0.9266 1
O O92 1 0.8598 0.1132 0.4316 1
O O93 1 0.8613 0.6359 0.6805 1
O O94 1 0.8634 0.1099 0.7016 1
O O95 1 0.8636 0.6250 0.1831 1
O O96 1 0.8691 0.3586 0.3067 1
O O97 1 0.8692 0.6394 0.9406 1
O O98 1 0.8703 0.8625 0.0641 1
O O99 1 0.8803 0.1256 0.1984 1
O O100 1 0.8840 0.6406 0.4420 1
O O101 1 0.8866 0.3619 0.8035 1
O O102 1 0.8868 0.8956 0.3094 1
O O103 1 0.8900 0.8832 0.8078 1
O O104 1 0.8925 0.8655 0.5680 1
O O105 1 0.8949 0.3875 0.5648 1
O O106 1 0.8952 0.3867 0.0707 1
] | 0.825 | 1.21 | 0.2811 | 0.5058 |
MP | Y2AgAu | data_[Y4Ag2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.2646]
_cell_length_b [12.3952]
_cell_length_c [17.4139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2AgAu]
_chemical_formula_sum '[Y4 Ag2 Au2]'
_cell_volume [2431.4388]
_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 0.2374 0.5000 0.5000 1
Ag Ag1 2 0.0000 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.5000 1
] | 0.028 | 2.383 | 0.0239 | 0.7133 |
MP | Li4MnFe2(BO3)4 | data_[Li8Mn2Fe4B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.2916]
_cell_length_b [9.0067]
_cell_length_c [11.2020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li4MnFe2(BO3)4]
_chemical_formula_sum '[Li8 Mn2 Fe4 B8 O24]'
_cell_volume [474.4702]
_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 0.4343 0.1053 0.1024 1
Li Li1 2 0.4907 0.2706 0.3369 1
Li Li2 2 0.5369 0.4084 0.8878 1
Li Li3 2 0.9287 0.2353 0.0870 1
Mn Mn4 2 0.5232 0.2222 0.6687 1
Fe Fe5 2 0.0190 0.0736 0.3691 1
Fe Fe6 2 0.9743 0.4355 0.6262 1
B B7 2 0.0308 0.4100 0.3721 1
B B8 2 0.4552 0.4195 0.1235 1
B B9 2 0.5406 0.0671 0.8807 1
B B10 2 0.9721 0.0844 0.6283 1
O O11 2 0.1195 0.4725 0.8203 1
O O12 2 0.1541 0.2711 0.3738 1
O O13 2 0.1850 0.0688 0.5891 1
O O14 2 0.3152 0.0654 0.9104 1
O O15 2 0.3217 0.2977 0.1387 1
O O16 2 0.3691 0.4385 0.6460 1
O O17 2 0.6418 0.0665 0.3552 1
O O18 2 0.6633 0.2005 0.8753 1
O O19 2 0.6778 0.4124 0.0887 1
O O20 2 0.8305 0.4250 0.4200 1
O O21 2 0.8609 0.0385 0.1638 1
O O22 2 0.8682 0.2260 0.6316 1
] | 1.945 | 0.076 | 0.449 | 0.0752 |
MP | Nd4Re6O19 | data_[Nd8Re12O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I23]
_cell_length_a [9.0476]
_cell_length_b [9.0476]
_cell_length_c [9.0476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [197]
_chemical_formula_structural [Nd4Re6O19]
_chemical_formula_sum '[Nd8 Re12 O38]'
_cell_volume [740.6276]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.1559 0.1559 0.8441 1
Re Re1 12 0.0000 0.3666 0.5000 1
O O2 24 0.0201 0.6615 0.7177 1
O O3 12 0.0000 0.0000 0.3193 1
O O4 2 0.0000 0.0000 0.0000 1
] | 0.034 | 0.013 | 0.0279 | 0.0188 |
MP | Li2W(OF2)2 | data_[Li8W4O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.7597]
_cell_length_b [17.4132]
_cell_length_c [5.1008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Li2W(OF2)2]
_chemical_formula_sum '[Li8 W4 O8 F16]'
_cell_volume [422.7551]
_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 0.2323 0.2500 1
Li Li1 4 0.0000 0.4497 0.7500 1
W W2 4 0.0000 0.1075 0.7500 1
O O3 8 0.2469 0.0440 0.6028 1
F F4 8 0.2120 0.2013 0.5933 1
F F5 8 0.2262 0.1267 0.0644 1
] | 4.169 | 0.003 | 0.6279 | 0.0058 |
MP | KHSO4 | data_[K16H16S16O64]
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 [Pbca]
_cell_length_a [8.4773]
_cell_length_b [10.0234]
_cell_length_c [19.3820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [KHSO4]
_chemical_formula_sum '[K16 H16 S16 O64]'
_cell_volume [1646.9132]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1165 0.1803 0.1246 1
K K1 8 0.1234 0.1820 0.8811 1
H H2 8 0.0898 0.5979 0.0013 1
H H3 8 0.2303 0.5634 0.2753 1
S S4 8 0.0167 0.0189 0.2935 1
S S5 8 0.2438 0.0778 0.5028 1
O O6 8 0.0651 0.5017 0.2742 1
O O7 8 0.0781 0.6071 0.8200 1
O O8 8 0.0788 0.5966 0.1585 1
O O9 8 0.0887 0.1461 0.5038 1
O O10 8 0.1632 0.1135 0.2768 1
O O11 8 0.1668 0.6009 0.5662 1
O O12 8 0.1677 0.6047 0.4396 1
O O13 8 0.2078 0.5791 0.0012 1
] | 5.575 | 0.0 | 0.7005 | 0.0 |
MP | Li6MnCo3(PO4)6 | data_[Li6Mn1Co3P6O24]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.4412]
_cell_length_b [8.4725]
_cell_length_c [8.6344]
_cell_angle_alpha [62.5644]
_cell_angle_beta [61.7559]
_cell_angle_gamma [62.4354]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6MnCo3(PO4)6]
_chemical_formula_sum '[Li6 Mn1 Co3 P6 O24]'
_cell_volume [458.5553]
_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 0.1593 0.7413 0.3560 1
Li Li1 1 0.2483 0.6469 0.8583 1
Li Li2 1 0.3414 0.1609 0.7309 1
Li Li3 1 0.5240 0.5027 0.4950 1
Li Li4 1 0.7452 0.3488 0.1565 1
Li Li5 1 0.9761 0.0077 0.9868 1
Mn Mn6 1 0.1461 0.1425 0.1499 1
Co Co7 1 0.3520 0.3506 0.3500 1
Co Co8 1 0.6464 0.6476 0.6366 1
Co Co9 1 0.8549 0.8622 0.8516 1
P P10 1 0.0420 0.4620 0.7452 1
P P11 1 0.2517 0.9473 0.5522 1
P P12 1 0.4565 0.7501 0.0406 1
P P13 1 0.5479 0.2527 0.9509 1
P P14 1 0.7508 0.0454 0.4600 1
P P15 1 0.9518 0.5502 0.2461 1
O O16 1 0.0259 0.6170 0.8032 1
O O17 1 0.0578 0.2675 0.8961 1
O O18 1 0.0935 0.9303 0.7452 1
O O19 1 0.1156 0.5122 0.3088 1
O O20 1 0.1949 0.9685 0.3988 1
O O21 1 0.2328 0.4424 0.5790 1
O O22 1 0.2628 0.9118 0.0740 1
O O23 1 0.3120 0.1122 0.5166 1
O O24 1 0.3787 0.1972 0.9867 1
O O25 1 0.4107 0.7544 0.5788 1
O O26 1 0.4413 0.5883 0.2291 1
O O27 1 0.4690 0.7040 0.8822 1
O O28 1 0.5179 0.3077 0.1150 1
O O29 1 0.5478 0.4208 0.7713 1
O O30 1 0.5910 0.2398 0.4367 1
O O31 1 0.6284 0.8003 0.9976 1
O O32 1 0.6945 0.8857 0.4863 1
O O33 1 0.7365 0.0930 0.9315 1
O O34 1 0.7606 0.5705 0.4037 1
O O35 1 0.8077 0.0119 0.6187 1
O O36 1 0.8695 0.5143 0.6924 1
O O37 1 0.9144 0.0664 0.2653 1
O O38 1 0.9593 0.7296 0.0770 1
O O39 1 0.9830 0.3845 0.1904 1
] | 0.488 | 0.098 | 0.2018 | 0.0914 |
MP | Li2VCO5 | data_[Li8V4C4O20]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.4261]
_cell_length_b [12.0177]
_cell_length_c [2.9397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li2VCO5]
_chemical_formula_sum '[Li8 V4 C4 O20]'
_cell_volume [333.0105]
_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 0.0048 0.2818 0.5000 1
Li Li1 2 0.0000 0.0000 0.5000 1
Li Li2 2 0.0000 0.5000 0.0000 1
V V3 4 0.2432 0.1128 0.0000 1
C C4 4 0.2328 0.8611 0.0000 1
O O5 4 0.1178 0.1428 0.5000 1
O O6 4 0.1277 0.5791 0.5000 1
O O7 4 0.1327 0.3620 0.0000 1
O O8 4 0.1570 0.9533 0.0000 1
O O9 4 0.1607 0.7675 0.0000 1
] | 0.89 | 0.061 | 0.2941 | 0.0635 |
MP | BNF8 | data_[B4N4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [9.9930]
_cell_length_b [9.9930]
_cell_length_c [5.2819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [BNF8]
_chemical_formula_sum '[B4 N4 F32]'
_cell_volume [527.4517]
_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
[
B B0 4 0.2441 0.2559 0.5989 1
N N1 2 0.0000 0.0000 0.0000 1
N N2 2 0.0000 0.5000 0.9628 1
F F3 8 0.0575 0.0931 0.1467 1
F F4 8 0.1148 0.2212 0.6891 1
F F5 4 0.0774 0.5774 0.8160 1
F F6 4 0.0777 0.4223 0.1085 1
F F7 4 0.1610 0.6610 0.3164 1
F F8 4 0.2420 0.2580 0.3293 1
] | 2.998 | 0.0 | 0.5481 | 0.0 |
MP | Th2SbNO | data_[Th4Sb2N2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.0615]
_cell_length_b [4.0615]
_cell_length_c [12.8943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Th2SbNO]
_chemical_formula_sum '[Th4 Sb2 N2 O2]'
_cell_volume [212.6998]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 4 0.0000 0.0000 0.3450 1
Sb Sb1 2 0.0000 0.0000 0.0000 1
N N2 2 0.0000 0.5000 0.2500 1
O O3 2 0.0000 0.5000 0.7500 1
] | 0.221 | 0.0 | 0.1163 | 0.0 |
MP | Na8TiO6 | data_[Na32Ti4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.9389]
_cell_length_b [6.6307]
_cell_length_c [9.5925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Na8TiO6]
_chemical_formula_sum '[Na32 Ti4 O24]'
_cell_volume [886.5829]
_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 0.0126 0.5120 0.7738 1
Na Na1 4 0.0630 0.2729 0.5247 1
Na Na2 4 0.0712 0.9178 0.1896 1
Na Na3 4 0.0773 0.9401 0.8305 1
Na Na4 4 0.1154 0.3366 0.0114 1
Na Na5 4 0.2198 0.5505 0.8178 1
Na Na6 4 0.2291 0.5790 0.1986 1
Na Na7 4 0.2497 0.9211 0.0074 1
Ti Ti8 4 0.1235 0.7808 0.5124 1
O O9 4 0.0168 0.7896 0.6278 1
O O10 4 0.1184 0.7091 0.0055 1
O O11 4 0.1208 0.5582 0.3967 1
O O12 4 0.1262 0.0078 0.4034 1
O O13 4 0.1262 0.2576 0.7584 1
O O14 4 0.2345 0.7498 0.6167 1
] | 2.374 | 0.061 | 0.4937 | 0.0635 |
MP | InGa2Sn | data_[In2Ga4Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.6129]
_cell_length_b [11.3532]
_cell_length_c [15.8086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [InGa2Sn]
_chemical_formula_sum '[In2 Ga4 Sn2]'
_cell_volume [1904.7729]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.0000 0.0000 0.0000 1
Ga Ga1 4 0.2381 0.5000 0.5000 1
Sn Sn2 2 0.0000 0.5000 0.5000 1
] | 0.043 | 1.199 | 0.0335 | 0.5032 |
MP | H12PbC4S4(NO4)2 | data_[H48Pb4C16S16N8O32]
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
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8763]
_cell_length_b [9.1637]
_cell_length_c [21.4616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8764]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H12PbC4S4(NO4)2]
_chemical_formula_sum '[H48 Pb4 C16 S16 N8 O32]'
_cell_volume [1474.2319]
_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 4 0.0573 0.1554 0.3216 1
H H1 4 0.0600 0.0759 0.7858 1
H H2 4 0.1371 0.5303 0.8295 1
H H3 4 0.1753 0.5951 0.3085 1
H H4 4 0.2027 0.0496 0.8686 1
H H5 4 0.2911 0.1177 0.3607 1
H H6 4 0.3203 0.2160 0.6029 1
H H7 4 0.3938 0.1178 0.7290 1
H H8 4 0.4361 0.0871 0.5667 1
H H9 4 0.4381 0.5042 0.2980 1
H H10 4 0.4546 0.7461 0.3982 1
H H11 4 0.4645 0.0402 0.2660 1
Pb Pb12 4 0.1919 0.7167 0.5356 1
C C13 4 0.1116 0.5032 0.3254 1
C C14 4 0.1544 0.0785 0.3520 1
C C15 4 0.4173 0.2025 0.5761 1
C C16 4 0.4922 0.0447 0.7616 1
S S17 4 0.0711 0.0774 0.1527 1
S S18 4 0.1132 0.0609 0.4284 1
S S19 4 0.3220 0.6539 0.6966 1
S S20 4 0.3315 0.2088 0.9992 1
N N21 4 0.1386 0.2198 0.4631 1
N N22 4 0.1866 0.5584 0.6390 1
O O23 4 0.0029 0.6500 0.4105 1
O O24 4 0.0767 0.5307 0.0842 1
O O25 4 0.1740 0.1680 0.2068 1
O O26 4 0.2393 0.5487 0.9659 1
O O27 4 0.2423 0.7084 0.7450 1
O O28 4 0.2967 0.0570 0.0113 1
O O29 4 0.3865 0.7359 0.1592 1
O O30 4 0.4558 0.2340 0.9617 1
] | 4.678 | 0.325 | 0.6565 | 0.2208 |
MP | Tl2CuI3 | data_[Tl8Cu4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [9.2932]
_cell_length_b [9.8174]
_cell_length_c [9.6195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Tl2CuI3]
_chemical_formula_sum '[Tl8 Cu4 I12]'
_cell_volume [877.6443]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.1556 0.8522 0.2591 1
Cu Cu1 4 0.0436 0.6244 0.0000 1
I I2 4 0.0000 0.5000 0.2441 1
I I3 4 0.1382 0.1677 0.0000 1
I I4 4 0.1712 0.1652 0.5000 1
] | 1.576 | 0.007 | 0.4039 | 0.0115 |
MP | BaTl2Pb | data_[Ba2Tl4Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tl 1.6200 1.9000 1.3325
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [14.3271]
_cell_length_b [14.5704]
_cell_length_c [20.2524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BaTl2Pb]
_chemical_formula_sum '[Ba2 Tl4 Pb2]'
_cell_volume [4227.7216]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Tl Tl1 4 0.0000 0.2854 0.0000 1
Pb Pb2 2 0.0000 0.5000 0.0000 1
] | 0.074 | 1.482 | 0.0511 | 0.5642 |
MP | BaSr(FeO2)4 | data_[Ba1Sr1Fe4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [5.5641]
_cell_length_b [5.5641]
_cell_length_c [8.2057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [BaSr(FeO2)4]
_chemical_formula_sum '[Ba1 Sr1 Fe4 O8]'
_cell_volume [220.0060]
_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
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Sr Sr1 1 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.3333 0.6667 0.2294 1
O O3 6 0.0000 0.3378 0.2923 1
O O4 2 0.3333 0.6667 0.0000 1
] | 0.635 | 0.023 | 0.2392 | 0.0295 |
MP | CsY(WO4)2 | data_[Cs4Y4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.0292]
_cell_length_b [10.7577]
_cell_length_c [7.5719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.0446]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsY(WO4)2]
_chemical_formula_sum '[Cs4 Y4 W8 O32]'
_cell_volume [687.7677]
_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 0.1979 0.7500 1
Y Y1 4 0.0000 0.2226 0.2500 1
W W2 8 0.1922 0.4941 0.2144 1
O O3 8 0.0176 0.3904 0.4638 1
O O4 8 0.1372 0.0862 0.2025 1
O O5 8 0.1838 0.4376 0.9335 1
O O6 8 0.2148 0.1542 0.6260 1
] | 3.419 | 0.0 | 0.5795 | 0.0 |
MP | Ho3Ga2 | data_[Ho48Ga32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [11.5702]
_cell_length_b [11.5702]
_cell_length_c [14.8541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ho3Ga2]
_chemical_formula_sum '[Ho48 Ga32]'
_cell_volume [1988.4973]
_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
[
Ho Ho0 32 0.0674 0.2033 0.1361 1
Ho Ho1 8 0.0000 0.5000 0.1472 1
Ho Ho2 8 0.1686 0.3314 0.5000 1
Ga Ga3 16 0.1778 0.3222 0.2992 1
Ga Ga4 8 0.1166 0.3834 0.0000 1
Ga Ga5 4 0.0000 0.0000 0.0000 1
Ga Ga6 4 0.0000 0.0000 0.2500 1
] | 0.028 | 0.0 | 0.0239 | 0.0 |
MP | NiH14C10(N4O)2 | data_[Ni2H28C20N16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.4798]
_cell_length_b [7.3616]
_cell_length_c [8.2411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7034]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NiH14C10(N4O)2]
_chemical_formula_sum '[Ni2 H28 C20 N16 O4]'
_cell_volume [754.4266]
_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
[
Ni Ni0 2 0.0000 0.0000 0.5000 1
H H1 8 0.1162 0.3790 0.8247 1
H H2 8 0.2098 0.1209 0.2295 1
H H3 4 0.0974 0.0000 0.0761 1
H H4 4 0.1167 0.5000 0.0140 1
H H5 4 0.2288 0.0000 0.7641 1
C C6 8 0.1130 0.3463 0.4217 1
C C7 4 0.1462 0.5000 0.9072 1
C C8 4 0.1804 0.0000 0.8457 1
C C9 4 0.1849 0.0000 0.1452 1
N N10 8 0.0988 0.2023 0.4710 1
N N11 4 0.1313 0.5000 0.3610 1
N N12 4 0.2367 0.0000 0.0195 1
O O13 4 0.0795 0.0000 0.7763 1
] | 3.527 | 0.22 | 0.587 | 0.1673 |
MP | Sr2CaI6 | data_[Sr8Ca4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [22.2852]
_cell_length_b [9.1926]
_cell_length_c [8.1530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Sr2CaI6]
_chemical_formula_sum '[Sr8 Ca4 I24]'
_cell_volume [1670.2132]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1620 0.3536 0.2349 1
Ca Ca1 4 0.0000 0.1388 0.7500 1
I I2 8 0.0800 0.3800 0.5729 1
I I3 8 0.0807 0.0953 0.0623 1
I I4 8 0.2428 0.3824 0.8980 1
] | 3.944 | 0.027 | 0.6143 | 0.0335 |
MP | BaFeOF5 | data_[Ba8Fe8O8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [10.4496]
_cell_length_b [7.4149]
_cell_length_c [13.5389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [BaFeOF5]
_chemical_formula_sum '[Ba8 Fe8 O8 F40]'
_cell_volume [1049.0258]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1271 0.4345 0.3797 1
Fe Fe1 8 0.2406 0.2606 0.6288 1
O O2 8 0.0917 0.0386 0.3934 1
F F3 8 0.0799 0.3523 0.5737 1
F F4 8 0.0993 0.3273 0.1846 1
F F5 8 0.1798 0.0063 0.6282 1
F F6 8 0.1885 0.2912 0.7676 1
F F7 8 0.2060 0.2777 0.9912 1
] | 0.83 | 0.305 | 0.2822 | 0.2112 |
MP | Na3V3H6O7 | data_[Na3V3H6O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0073]
_cell_length_b [7.2367]
_cell_length_c [8.9362]
_cell_angle_alpha [77.2108]
_cell_angle_beta [76.4680]
_cell_angle_gamma [65.4496]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3V3H6O7]
_chemical_formula_sum '[Na3 V3 H6 O7]'
_cell_volume [396.7700]
_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 1 0.4402 0.3446 0.0485 1
Na Na1 1 0.5943 0.7516 0.1815 1
Na Na2 1 0.8414 0.8789 0.6105 1
V V3 1 0.0050 0.0179 0.1911 1
V V4 1 0.3322 0.9179 0.9309 1
V V5 1 0.8280 0.9790 0.9261 1
H H6 1 0.0383 0.5389 0.1663 1
H H7 1 0.1547 0.5383 0.4382 1
H H8 1 0.2011 0.6285 0.1970 1
H H9 1 0.2663 0.6585 0.4801 1
H H10 1 0.7328 0.8948 0.3745 1
H H11 1 0.8272 0.6536 0.3994 1
O O12 1 0.1525 0.4965 0.2273 1
O O13 1 0.1568 0.6028 0.5237 1
O O14 1 0.2711 0.7886 0.1642 1
O O15 1 0.6395 0.8834 0.8929 1
O O16 1 0.6903 0.7700 0.4033 1
O O17 1 0.8288 0.0682 0.3652 1
O O18 1 0.9994 0.0984 0.9694 1
] | 0.36 | 0.496 | 0.1643 | 0.2942 |
MP | NaTiPO5 | data_[Na8Ti8P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.8158]
_cell_length_b [10.6741]
_cell_length_c [9.2517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0223]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaTiPO5]
_chemical_formula_sum '[Na8 Ti8 P8 O40]'
_cell_volume [870.5883]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0229 0.8538 0.2012 1
Na Na1 2 0.2321 0.5483 0.4904 1
Na Na2 2 0.2500 0.0000 0.8567 1
Na Na3 2 0.4757 0.1467 0.2008 1
Ti Ti4 2 0.1154 0.1140 0.3612 1
Ti Ti5 2 0.1220 0.3803 0.1484 1
Ti Ti6 2 0.3785 0.6202 0.1478 1
Ti Ti7 2 0.3904 0.8854 0.3639 1
P P8 2 0.0757 0.6246 0.9430 1
P P9 2 0.0885 0.8594 0.5594 1
P P10 2 0.4110 0.1407 0.5601 1
P P11 2 0.4243 0.3755 0.9436 1
O O12 2 0.0007 0.5216 0.0386 1
O O13 2 0.0046 0.9511 0.4559 1
O O14 2 0.0059 0.7540 0.9755 1
O O15 2 0.0399 0.7229 0.5290 1
O O16 2 0.0527 0.5850 0.7828 1
O O17 2 0.0579 0.8983 0.7189 1
O O18 2 0.1917 0.2481 0.2587 1
O O19 2 0.2374 0.1338 0.5363 1
O O20 2 0.2484 0.6354 0.9739 1
O O21 2 0.2495 0.5010 0.2288 1
O O22 2 0.2507 0.9999 0.2815 1
O O23 2 0.2518 0.3647 0.9743 1
O O24 2 0.2628 0.8659 0.5362 1
O O25 2 0.3093 0.7513 0.2611 1
O O26 2 0.4416 0.1014 0.7195 1
O O27 2 0.4481 0.4154 0.7837 1
O O28 2 0.4641 0.2756 0.5298 1
O O29 2 0.4942 0.2461 0.9756 1
O O30 2 0.4965 0.0502 0.4556 1
O O31 2 0.4995 0.4784 0.0391 1
] | 2.866 | 0.0 | 0.5374 | 0.0 |
MP | TlN3 | data_[Tl4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.3649]
_cell_length_b [6.3649]
_cell_length_c [7.4141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [TlN3]
_chemical_formula_sum '[Tl4 N12]'
_cell_volume [300.3573]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0000 0.0000 0.2500 1
N N1 8 0.1321 0.3679 0.5000 1
N N2 4 0.0000 0.5000 0.0000 1
] | 1.758 | 0.311 | 0.4271 | 0.2141 |
MP | H6CIN | data_[H24C4I4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [8.8914]
_cell_length_b [7.2391]
_cell_length_c [7.1538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [H6CIN]
_chemical_formula_sum '[H24 C4 I4 N4]'
_cell_volume [460.4529]
_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 0.1659 0.0340 0.6318 1
H H1 8 0.4156 0.5998 0.1246 1
H H2 4 0.1677 0.6672 0.2500 1
H H3 4 0.4133 0.1143 0.7500 1
C C4 4 0.3753 0.5293 0.2500 1
I I5 4 0.1902 0.0272 0.2500 1
N N6 4 0.2078 0.5318 0.2500 1
] | 4.34 | 0.058 | 0.6379 | 0.061 |
MP | Mg149Sb | data_[Mg149Sb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [15.9867]
_cell_length_b [15.9867]
_cell_length_c [15.6239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg149Sb]
_chemical_formula_sum '[Mg149 Sb1]'
_cell_volume [3458.0943]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 12 0.0000 0.3999 0.3331 1
Mg Mg1 12 0.0662 0.3328 0.1662 1
Mg Mg2 12 0.1999 0.0001 0.3340 1
Mg Mg3 12 0.4668 0.1334 0.1663 1
Mg Mg4 6 0.0002 0.4008 0.0000 1
Mg Mg5 6 0.0667 0.3333 0.5000 1
Mg Mg6 6 0.0668 0.5334 0.1664 1
Mg Mg7 6 0.0668 0.1337 0.1684 1
Mg Mg8 6 0.1998 0.3997 0.3328 1
Mg Mg9 6 0.2002 0.6001 0.3330 1
Mg Mg10 6 0.2025 0.0013 0.0000 1
Mg Mg11 6 0.2666 0.5331 0.1664 1
Mg Mg12 6 0.2673 0.1337 0.1673 1
Mg Mg13 6 0.4000 0.2000 0.3331 1
Mg Mg14 6 0.4667 0.1332 0.5000 1
Mg Mg15 6 0.6001 0.3999 0.3330 1
Mg Mg16 3 0.0665 0.1330 0.5000 1
Mg Mg17 3 0.0667 0.5333 0.5000 1
Mg Mg18 3 0.1995 0.3989 0.0000 1
Mg Mg19 3 0.2002 0.6001 0.0000 1
Mg Mg20 3 0.2666 0.5332 0.5000 1
Mg Mg21 3 0.2666 0.1333 0.5000 1
Mg Mg22 3 0.4001 0.2000 0.0000 1
Mg Mg23 3 0.6001 0.2003 0.0000 1
Mg Mg24 2 0.0000 0.0000 0.3331 1
Mg Mg25 2 0.6667 0.3333 0.1664 1
Mg Mg26 1 0.6667 0.3333 0.5000 1
Sb Sb27 1 0.0000 0.0000 0.0000 1
] | 0.266 | 0.007 | 0.1329 | 0.0115 |
MP | YScAl2 | data_[Y2Sc2Al4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.3546]
_cell_length_b [12.5018]
_cell_length_c [18.4174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [YScAl2]
_chemical_formula_sum '[Y2 Sc2 Al4]'
_cell_volume [2614.4163]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.5000 0.5000 1
Sc Sc1 2 0.0000 0.0000 0.0000 1
Al Al2 4 0.2411 0.0000 0.0000 1
] | 0.01 | 2.842 | 0.0106 | 0.7723 |
MP | BaCr4S7 | data_[Ba4Cr16S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8244]
_cell_length_b [22.9424]
_cell_length_c [6.0130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0359]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaCr4S7]
_chemical_formula_sum '[Ba4 Cr16 S28]'
_cell_volume [941.4394]
_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 0.3729 0.1727 0.8904 1
Cr Cr1 4 0.1242 0.0074 0.7460 1
Cr Cr2 4 0.1284 0.6255 0.2555 1
Cr Cr3 4 0.1288 0.7464 0.8836 1
Cr Cr4 4 0.3754 0.5011 0.7643 1
S S5 4 0.1009 0.2007 0.3642 1
S S6 4 0.1230 0.0589 0.0947 1
S S7 4 0.1276 0.6697 0.6146 1
S S8 4 0.1279 0.5595 0.9365 1
S S9 4 0.3595 0.7006 0.1368 1
S S10 4 0.3722 0.5559 0.4145 1
S S11 4 0.3778 0.0599 0.5806 1
] | 0.03 | 0.023 | 0.0252 | 0.0295 |
MP | Li6Ni9(PO4)8 | data_[Li6Ni9P8O32]
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 [P-1]
_cell_length_a [8.6849]
_cell_length_b [8.7645]
_cell_length_c [9.1453]
_cell_angle_alpha [112.1079]
_cell_angle_beta [99.8002]
_cell_angle_gamma [102.0634]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li6Ni9(PO4)8]
_chemical_formula_sum '[Li6 Ni9 P8 O32]'
_cell_volume [606.4432]
_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 0.0192 0.7193 0.2553 1
Li Li1 2 0.3218 0.3154 0.3529 1
Li Li2 2 0.3615 0.0993 0.9717 1
Ni Ni3 2 0.1951 0.7294 0.9291 1
Ni Ni4 2 0.2981 0.1454 0.5834 1
Ni Ni5 2 0.3215 0.7068 0.4576 1
Ni Ni6 1 0.0000 0.0000 0.0000 1
Ni Ni7 1 0.0000 0.5000 0.5000 1
Ni Ni8 1 0.5000 0.5000 0.0000 1
P P9 2 0.0459 0.8800 0.6525 1
P P10 2 0.1668 0.3794 0.0900 1
P P11 2 0.3393 0.5518 0.7211 1
P P12 2 0.3912 0.9575 0.2837 1
O O13 2 0.0112 0.6767 0.0189 1
O O14 2 0.0984 0.8792 0.8260 1
O O15 2 0.1142 0.0632 0.6682 1
O O16 2 0.1169 0.7442 0.5384 1
O O17 2 0.1421 0.1856 0.4122 1
O O18 2 0.1495 0.5157 0.7047 1
O O19 2 0.1797 0.4824 0.2747 1
O O20 2 0.2105 0.2116 0.0771 1
O O21 2 0.2708 0.8506 0.3428 1
O O22 2 0.2783 0.4822 0.0235 1
O O23 2 0.2999 0.9563 0.1231 1
O O24 2 0.3803 0.5574 0.5666 1
O O25 2 0.3981 0.4067 0.7490 1
O O26 2 0.4179 0.7271 0.8764 1
O O27 2 0.4459 0.1471 0.4248 1
O O28 2 0.4560 0.1007 0.7412 1
] | 2.58 | 0.058 | 0.5128 | 0.061 |
MP | Li2Fe4O3F8 | data_[Li2Fe4O3F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0815]
_cell_length_b [6.6780]
_cell_length_c [6.8610]
_cell_angle_alpha [108.6356]
_cell_angle_beta [105.7421]
_cell_angle_gamma [96.6745]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Fe4O3F8]
_chemical_formula_sum '[Li2 Fe4 O3 F8]'
_cell_volume [207.0161]
_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 0.3366 0.8208 0.6089 1
Fe Fe1 2 0.0907 0.7502 0.0282 1
Fe Fe2 2 0.3446 0.3778 0.7591 1
O O3 2 0.2643 0.4718 0.0502 1
O O4 1 0.0000 0.0000 0.0000 1
F F5 2 0.0538 0.7962 0.3383 1
F F6 2 0.1961 0.6421 0.7454 1
F F7 2 0.3722 0.2887 0.4780 1
F F8 2 0.4864 0.1163 0.8013 1
] | 1.945 | 0.069 | 0.449 | 0.0698 |
MP | Na2LaH2C5O11 | data_[Na8La4H8C20O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
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 [7.9101]
_cell_length_b [11.8215]
_cell_length_c [13.1666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2375]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2LaH2C5O11]
_chemical_formula_sum '[Na8 La4 H8 C20 O44]'
_cell_volume [1113.6695]
_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 0.2166 0.2066 0.5747 1
Na Na1 4 0.2208 0.1886 0.8336 1
La La2 4 0.2959 0.6854 0.6741 1
H H3 4 0.0043 0.0991 0.3622 1
H H4 4 0.2003 0.0661 0.3710 1
C C5 4 0.0824 0.0261 0.9900 1
C C6 4 0.1746 0.7215 0.8985 1
C C7 4 0.3882 0.7421 0.9489 1
C C8 4 0.3945 0.5313 0.2272 1
C C9 4 0.4133 0.0784 0.2611 1
O O10 4 0.0466 0.1160 0.9305 1
O O11 4 0.0932 0.7033 0.7936 1
O O12 4 0.1000 0.7237 0.9665 1
O O13 4 0.1384 0.1161 0.4041 1
O O14 4 0.2382 0.5229 0.5337 1
O O15 4 0.2600 0.6006 0.1982 1
O O16 4 0.2975 0.0065 0.2657 1
O O17 4 0.3866 0.0739 0.7455 1
O O18 4 0.3891 0.1843 0.2505 1
O O19 4 0.4657 0.7196 0.5476 1
O O20 4 0.4702 0.7176 0.8875 1
] | 3.405 | 0.034 | 0.5785 | 0.0402 |
MP | FeCl3 | data_[Fe24Cl72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [6.1818]
_cell_length_b [6.1818]
_cell_length_c [73.8529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [FeCl3]
_chemical_formula_sum '[Fe24 Cl72]'
_cell_volume [2444.1689]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0415 1
Fe Fe1 2 0.0000 0.0000 0.2086 1
Fe Fe2 2 0.0000 0.0000 0.2915 1
Fe Fe3 2 0.0000 0.0000 0.4586 1
Fe Fe4 2 0.3333 0.6667 0.0418 1
Fe Fe5 2 0.3333 0.6667 0.1240 1
Fe Fe6 2 0.3333 0.6667 0.6249 1
Fe Fe7 2 0.3333 0.6667 0.7083 1
Fe Fe8 2 0.3333 0.6667 0.2080 1
Fe Fe9 2 0.3333 0.6667 0.3744 1
Fe Fe10 2 0.3333 0.6667 0.4580 1
Fe Fe11 2 0.3333 0.6667 0.8754 1
Cl Cl12 6 0.0004 0.6331 0.6439 1
Cl Cl13 6 0.0006 0.6331 0.1429 1
Cl Cl14 6 0.0006 0.6337 0.3934 1
Cl Cl15 6 0.0007 0.6324 0.8945 1
Cl Cl16 6 0.0316 0.6975 0.2268 1
Cl Cl17 6 0.0319 0.3329 0.6899 1
Cl Cl18 6 0.0320 0.3325 0.1896 1
Cl Cl19 6 0.0322 0.3326 0.4396 1
Cl Cl20 6 0.0325 0.6985 0.4769 1
Cl Cl21 6 0.0328 0.7000 0.0602 1
Cl Cl22 6 0.0330 0.3338 0.0230 1
Cl Cl23 6 0.0335 0.6995 0.7272 1
] | 0.042 | 0.001 | 0.0329 | 0.0024 |
MP | K2PbO3 | data_[K8Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [6.1192]
_cell_length_b [6.1192]
_cell_length_c [12.6184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [K2PbO3]
_chemical_formula_sum '[K8 Pb4 O12]'
_cell_volume [409.1945]
_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 6 0.0000 0.3171 0.7500 1
K K1 2 0.0000 0.0000 0.0000 1
Pb Pb2 4 0.3333 0.6667 0.0000 1
O O3 12 0.0000 0.3857 0.0999 1
] | 1.138 | 0.0 | 0.3389 | 0.0 |
MP | CsSO4 | data_[Cs4S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6690]
_cell_length_b [8.5476]
_cell_length_c [9.9283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3250]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsSO4]
_chemical_formula_sum '[Cs4 S4 O16]'
_cell_volume [472.8865]
_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 0.0774 0.6196 0.3469 1
S S1 4 0.4371 0.1424 0.6403 1
O O2 4 0.2741 0.0859 0.6833 1
O O3 4 0.3100 0.6502 0.7280 1
O O4 4 0.3528 0.2217 0.0337 1
O O5 4 0.4152 0.5131 0.0281 1
] | 3.502 | 0.09 | 0.5853 | 0.0857 |
MP | Li3Ni(OF)2 | data_[Li24Ni8O16F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0948]
_cell_length_b [11.7765]
_cell_length_c [5.0180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3Ni(OF)2]
_chemical_formula_sum '[Li24 Ni8 O16 F16]'
_cell_volume [567.7880]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2469 0.1910 0.2568 1
Li Li1 8 0.2497 0.0695 0.7501 1
Li Li2 4 0.0000 0.0654 0.2500 1
Li Li3 4 0.0000 0.4369 0.7500 1
Ni Ni4 4 0.0000 0.2013 0.7500 1
Ni Ni5 4 0.0000 0.3037 0.2500 1
O O6 8 0.1141 0.3081 0.0131 1
O O7 8 0.1157 0.1909 0.5118 1
F F8 8 0.1228 0.4375 0.4939 1
F F9 8 0.1269 0.0613 0.9997 1
] | 0.333 | 0.087 | 0.1557 | 0.0835 |
MP | Sn4SI6 | data_[Sn16S4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.6648]
_cell_length_b [4.4590]
_cell_length_c [25.7673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8655]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sn4SI6]
_chemical_formula_sum '[Sn16 S4 I24]'
_cell_volume [1681.0888]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0355 0.5000 0.7163 1
Sn Sn1 4 0.1329 0.5000 0.9833 1
Sn Sn2 4 0.2047 0.5000 0.1436 1
Sn Sn3 4 0.2214 0.0000 0.4169 1
S S4 4 0.2240 0.0000 0.9486 1
I I5 4 0.0656 0.5000 0.3976 1
I I6 4 0.0710 0.0000 0.0809 1
I I7 4 0.0989 0.0000 0.2476 1
I I8 4 0.1427 0.5000 0.8342 1
I I9 4 0.1461 0.0000 0.5253 1
I I10 4 0.1765 0.0000 0.6816 1
] | 1.25 | 0.001 | 0.357 | 0.0024 |
MP | LiFeF4 | data_[Li9Fe9F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [12.6116]
_cell_length_b [12.6116]
_cell_length_c [5.5910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiFeF4]
_chemical_formula_sum '[Li9 Fe9 F36]'
_cell_volume [770.1194]
_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
[
Li Li0 9 0.0889 0.9111 0.1962 1
Fe Fe1 9 0.1751 0.8249 0.7513 1
F F2 18 0.0253 0.7743 0.9438 1
F F3 9 0.0590 0.5295 0.1260 1
F F4 9 0.1664 0.0832 0.2594 1
] | 3.553 | 0.078 | 0.5888 | 0.0768 |
MP | SrAlF5 | data_[Sr8Al8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0710]
_cell_length_b [7.5479]
_cell_length_c [13.6406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.2375]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrAlF5]
_chemical_formula_sum '[Sr8 Al8 F40]'
_cell_volume [743.5375]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2406 0.7224 0.4619 1
Sr Sr1 4 0.3203 0.2207 0.6382 1
Al Al2 4 0.1962 0.6999 0.6870 1
Al Al3 4 0.2024 0.2060 0.3351 1
F F4 4 0.0119 0.6821 0.5254 1
F F5 4 0.0429 0.6879 0.2141 1
F F6 4 0.0990 0.1693 0.6953 1
F F7 4 0.1367 0.0077 0.2289 1
F F8 4 0.2563 0.1091 0.9363 1
F F9 4 0.2709 0.0540 0.4576 1
F F10 4 0.2743 0.6071 0.1484 1
F F11 4 0.3483 0.5648 0.6682 1
F F12 4 0.3833 0.7383 0.8476 1
F F13 4 0.4230 0.2181 0.3625 1
] | 7.412 | 0.002 | 0.7729 | 0.0042 |
MP | RbBiC4(SN)4 | data_[Rb2Bi2C8S8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [7.7355]
_cell_length_b [11.2992]
_cell_length_c [6.5492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [RbBiC4(SN)4]
_chemical_formula_sum '[Rb2 Bi2 C8 S8 N8]'
_cell_volume [572.4304]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.5000 0.6840 1
Bi Bi1 2 0.0000 0.0000 0.9256 1
C C2 4 0.0347 0.8686 0.4370 1
C C3 4 0.2059 0.2581 0.1165 1
S S4 4 0.1037 0.1620 0.6216 1
S S5 4 0.1640 0.3965 0.1709 1
N N6 4 0.1296 0.8889 0.3006 1
N N7 4 0.2306 0.1571 0.0777 1
] | 2.565 | 0.158 | 0.5115 | 0.1311 |
MP | Li6V5(P2O7)4 | data_[Li12V10P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.1820]
_cell_length_b [10.5250]
_cell_length_c [13.2045]
_cell_angle_alpha [87.8603]
_cell_angle_beta [73.7691]
_cell_angle_gamma [66.1792]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li6V5(P2O7)4]
_chemical_formula_sum '[Li12 V10 P16 O56]'
_cell_volume [1116.6964]
_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 0.0843 0.8722 0.9394 1
Li Li1 2 0.1083 0.8609 0.4439 1
Li Li2 2 0.1110 0.4048 0.6795 1
Li Li3 2 0.1214 0.4087 0.1716 1
Li Li4 2 0.1774 0.9887 0.7223 1
Li Li5 1 0.5000 0.5000 0.0000 1
Li Li6 1 0.5000 0.5000 0.5000 1
V V7 2 0.1007 0.2822 0.3924 1
V V8 2 0.1017 0.2782 0.8885 1
V V9 2 0.1956 0.0103 0.2414 1
V V10 2 0.4912 0.2434 0.9343 1
V V11 2 0.4987 0.7588 0.5675 1
P P12 2 0.1793 0.6952 0.7100 1
P P13 2 0.1915 0.6972 0.2111 1
P P14 2 0.1937 0.5550 0.9008 1
P P15 2 0.2022 0.5513 0.3994 1
P P16 2 0.2845 0.0390 0.9724 1
P P17 2 0.2897 0.0398 0.4705 1
P P18 2 0.4492 0.1919 0.1868 1
P P19 2 0.4630 0.1937 0.6825 1
O O20 2 0.0652 0.6250 0.6996 1
O O21 2 0.0664 0.6378 0.2030 1
O O22 2 0.0733 0.8486 0.7614 1
O O23 2 0.0843 0.4866 0.8793 1
O O24 2 0.0887 0.6928 0.9699 1
O O25 2 0.0908 0.6894 0.4674 1
O O26 2 0.0958 0.4823 0.3747 1
O O27 2 0.0996 0.8491 0.2652 1
O O28 2 0.1369 0.0446 0.9337 1
O O29 2 0.1457 0.0454 0.4237 1
O O30 2 0.2752 0.1895 0.2383 1
O O31 2 0.2756 0.1873 0.9825 1
O O32 2 0.2784 0.1885 0.4826 1
O O33 2 0.2786 0.2276 0.7332 1
O O34 2 0.2791 0.6041 0.7898 1
O O35 2 0.2866 0.9619 0.5693 1
O O36 2 0.2913 0.5978 0.2886 1
O O37 2 0.2951 0.9605 0.0717 1
O O38 2 0.3107 0.6825 0.6072 1
O O39 2 0.3212 0.6795 0.1059 1
O O40 2 0.3359 0.4577 0.9403 1
O O41 2 0.3392 0.4556 0.4439 1
O O42 2 0.4375 0.8328 0.2361 1
O O43 2 0.4376 0.3007 0.1063 1
O O44 2 0.4531 0.9604 0.8815 1
O O45 2 0.4559 0.8114 0.7351 1
O O46 2 0.4629 0.9617 0.3814 1
O O47 2 0.4942 0.2883 0.5973 1
] | 2.633 | 0.054 | 0.5176 | 0.0577 |
MP | Sb8(Pb3S7)3 | data_[Sb32Pb36S84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.8872]
_cell_length_b [12.0668]
_cell_length_c [25.3188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sb8(Pb3S7)3]
_chemical_formula_sum '[Sb32 Pb36 S84]'
_cell_volume [4099.3002]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 8 0.0099 0.1655 0.4768 1
Sb Sb1 8 0.0195 0.4418 0.5765 1
Sb Sb2 8 0.0484 0.2404 0.1844 1
Sb Sb3 8 0.2205 0.3231 0.8778 1
Pb Pb4 8 0.0203 0.1135 0.6395 1
Pb Pb5 8 0.2283 0.0147 0.8084 1
Pb Pb6 8 0.2335 0.2702 0.4093 1
Pb Pb7 8 0.2489 0.0521 0.9811 1
Pb Pb8 4 0.0000 0.4586 0.7500 1
S S9 8 0.0950 0.2229 0.9555 1
S S10 8 0.1101 0.4943 0.8688 1
S S11 8 0.1123 0.2185 0.8039 1
S S12 8 0.1172 0.0484 0.5475 1
S S13 8 0.1238 0.3339 0.6515 1
S S14 8 0.1286 0.0606 0.3984 1
S S15 8 0.1328 0.3866 0.0988 1
S S16 8 0.1336 0.3276 0.4992 1
S S17 8 0.1428 0.3683 0.2540 1
S S18 8 0.1779 0.0969 0.1831 1
S S19 4 0.0000 0.1055 0.2500 1
] | 1.628 | 0.006 | 0.4107 | 0.0101 |
MP | LiCoP2O7 | data_[Li2Co2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2071]
_cell_length_b [6.2090]
_cell_length_c [6.7297]
_cell_angle_alpha [66.6301]
_cell_angle_beta [86.2817]
_cell_angle_gamma [82.5406]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCoP2O7]
_chemical_formula_sum '[Li2 Co2 P4 O14]'
_cell_volume [236.0442]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0133 0.7146 0.8308 1
Co Co1 2 0.3634 0.9102 0.2114 1
P P2 2 0.1281 0.2186 0.7643 1
P P3 2 0.3990 0.3470 0.3503 1
O O4 2 0.0441 0.9361 0.2449 1
O O5 2 0.0498 0.3962 0.8571 1
O O6 2 0.2076 0.3533 0.5224 1
O O7 2 0.3211 0.2213 0.2173 1
O O8 2 0.3337 0.0436 0.8827 1
O O9 2 0.3939 0.7796 0.5195 1
O O10 2 0.4125 0.6040 0.1986 1
] | 0.996 | 0.051 | 0.3141 | 0.0552 |
MP | Li3Fe2(SiO4)2 | data_[Li6Fe4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0689]
_cell_length_b [11.0815]
_cell_length_c [6.1868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3Fe2(SiO4)2]
_chemical_formula_sum '[Li6 Fe4 Si4 O16]'
_cell_volume [347.5134]
_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 0.0637 0.4146 0.7521 1
Li Li1 2 0.0811 0.4208 0.2465 1
Li Li2 2 0.4301 0.5876 0.7604 1
Fe Fe3 2 0.0887 0.1645 0.9830 1
Fe Fe4 2 0.4304 0.8290 0.5015 1
Si Si5 2 0.0705 0.1609 0.4930 1
Si Si6 2 0.4143 0.8341 0.9961 1
O O7 2 0.0077 0.5865 0.2915 1
O O8 2 0.0390 0.5907 0.7232 1
O O9 2 0.0526 0.8035 0.4982 1
O O10 2 0.0905 0.8394 0.9980 1
O O11 2 0.3950 0.1792 0.4765 1
O O12 2 0.4737 0.4036 0.7755 1
O O13 2 0.4755 0.4013 0.2285 1
O O14 2 0.4759 0.1962 0.0063 1
] | 1.368 | 0.06 | 0.3749 | 0.0626 |
MP | CsClO2 | data_[Cs4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.7684]
_cell_length_b [6.8443]
_cell_length_c [8.5736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsClO2]
_chemical_formula_sum '[Cs4 Cl4 O8]'
_cell_volume [397.1692]
_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 0.5000 0.0000 1
Cl Cl1 4 0.0000 0.0242 0.7500 1
O O2 8 0.1919 0.1569 0.7500 1
] | 2.339 | 0.354 | 0.4903 | 0.2343 |
MP | LiMnSiO4 | data_[Li8Mn8Si8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7279]
_cell_length_b [10.2839]
_cell_length_c [10.3300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5988]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMnSiO4]
_chemical_formula_sum '[Li8 Mn8 Si8 O32]'
_cell_volume [608.4544]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1205 0.1599 0.8521 1
Li Li1 4 0.3638 0.6278 0.6041 1
Mn Mn2 4 0.1547 0.6267 0.0195 1
Mn Mn3 4 0.3621 0.0906 0.2769 1
Si Si4 4 0.1240 0.6074 0.3298 1
Si Si5 4 0.3745 0.1475 0.5845 1
O O6 4 0.1074 0.0106 0.1696 1
O O7 4 0.1157 0.6962 0.1944 1
O O8 4 0.1177 0.6992 0.4618 1
O O9 4 0.1469 0.0502 0.5804 1
O O10 4 0.3266 0.2468 0.7007 1
O O11 4 0.3634 0.5190 0.3361 1
O O12 4 0.3803 0.5660 0.8822 1
O O13 4 0.4179 0.2078 0.4397 1
] | 1.029 | 0.087 | 0.3201 | 0.0835 |
MP | MgCoH16(ClO2)4 | data_[Mg1Co1H16Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1255]
_cell_length_b [6.3886]
_cell_length_c [8.5904]
_cell_angle_alpha [81.6096]
_cell_angle_beta [87.2075]
_cell_angle_gamma [84.2447]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgCoH16(ClO2)4]
_chemical_formula_sum '[Mg1 Co1 H16 Cl4 O8]'
_cell_volume [330.6980]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.5000 0.5000 0.5000 1
Co Co1 1 0.0000 0.0000 0.0000 1
H H2 2 0.1526 0.2774 0.4859 1
H H3 2 0.2218 0.6131 0.0607 1
H H4 2 0.2402 0.3244 0.3091 1
H H5 2 0.2406 0.7058 0.7094 1
H H6 2 0.2725 0.8431 0.3264 1
H H7 2 0.2757 0.4655 0.7931 1
H H8 2 0.4013 0.7738 0.0122 1
H H9 2 0.4809 0.1086 0.6581 1
Cl Cl10 2 0.1213 0.0344 0.7199 1
Cl Cl11 2 0.2522 0.2725 0.0485 1
O O12 2 0.2347 0.3752 0.4120 1
O O13 2 0.2502 0.7633 0.0574 1
O O14 2 0.3089 0.5619 0.6972 1
O O15 2 0.4017 0.8074 0.3914 1
] | 3.172 | 0.006 | 0.5615 | 0.0101 |
MP | NdAs2 | data_[Nd4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.1442]
_cell_length_b [6.9119]
_cell_length_c [10.6172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdAs2]
_chemical_formula_sum '[Nd4 As8]'
_cell_volume [291.1348]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0897 0.6874 0.8597 1
As As1 4 0.2707 0.1230 0.9503 1
As As2 4 0.4616 0.6440 0.1712 1
] | 0.039 | 0.02 | 0.031 | 0.0264 |
MP | TmH3 | data_[Tm6H18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [6.1916]
_cell_length_b [6.1916]
_cell_length_c [6.4706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [TmH3]
_chemical_formula_sum '[Tm6 H18]'
_cell_volume [214.8234]
_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
[
Tm Tm0 6 0.0000 0.3371 0.2500 1
H H1 12 0.0302 0.3510 0.9084 1
H H2 4 0.3333 0.6667 0.6803 1
H H3 2 0.0000 0.0000 0.2500 1
] | 0.006 | 0.0 | 0.007 | 0.0 |
MP | K3Mn4P5H3O20 | data_[K12Mn16P20H12O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.7156]
_cell_length_b [10.6097]
_cell_length_c [13.8521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K3Mn4P5H3O20]
_chemical_formula_sum '[K12 Mn16 P20 H12 O80]'
_cell_volume [1815.8147]
_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 0.2397 0.0726 0.5853 1
K K1 4 0.2649 0.4263 0.4156 1
K K2 4 0.4999 0.4996 0.7518 1
Mn Mn3 4 0.0004 0.4983 0.9997 1
Mn Mn4 4 0.0006 0.3551 0.7511 1
Mn Mn5 4 0.2391 0.2824 0.1670 1
Mn Mn6 4 0.2596 0.2181 0.8332 1
P P7 4 0.0622 0.2040 0.9632 1
P P8 4 0.2260 0.4337 0.6576 1
P P9 4 0.2741 0.0665 0.3421 1
P P10 4 0.4380 0.2923 0.0364 1
P P11 4 0.5000 0.1231 0.7502 1
H H12 4 0.0019 0.0122 0.5053 1
H H13 4 0.1433 0.2065 0.3318 1
H H14 4 0.3569 0.2937 0.6683 1
O O15 4 0.0036 0.3202 0.5108 1
O O16 4 0.0176 0.0917 0.5577 1
O O17 4 0.0321 0.4678 0.3415 1
O O18 4 0.0974 0.2356 0.8646 1
O O19 4 0.0976 0.2900 0.2445 1
O O20 4 0.1560 0.4990 0.0651 1
O O21 4 0.1621 0.1761 0.0481 1
O O22 4 0.1673 0.3398 0.7117 1
O O23 4 0.1869 0.1440 0.3849 1
O O24 4 0.2150 0.0363 0.7716 1
O O25 4 0.2849 0.4635 0.2282 1
O O26 4 0.3134 0.3562 0.6151 1
O O27 4 0.3326 0.1604 0.2877 1
O O28 4 0.3409 0.3264 0.9516 1
O O29 4 0.3444 0.0006 0.9345 1
O O30 4 0.4022 0.2100 0.7557 1
O O31 4 0.4048 0.2662 0.1361 1
O O32 4 0.4681 0.0319 0.6589 1
O O33 4 0.4871 0.4124 0.4430 1
O O34 4 0.4957 0.1822 0.4884 1
] | 0.854 | 0.0 | 0.287 | 0.0 |
MP | SrPbS2 | data_[Sr3Pb3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2769]
_cell_length_b [4.2769]
_cell_length_c [20.9809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SrPbS2]
_chemical_formula_sum '[Sr3 Pb3 S6]'
_cell_volume [332.3698]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 -0.0000 -0.0000 0.5000 1
Pb Pb1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.2491 1
] | 1.769 | 0.01 | 0.4284 | 0.0152 |
MP | Fe2O3 | data_[Fe8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [7.5244]
_cell_length_b [5.1727]
_cell_length_c [5.3247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Fe2O3]
_chemical_formula_sum '[Fe8 O12]'
_cell_volume [207.2481]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.1120 0.2483 0.5314 1
O O1 8 0.1533 0.3927 0.8969 1
O O2 4 0.0000 0.0481 0.2500 1
] | 1.309 | 0.131 | 0.3661 | 0.114 |
MP | K6BiH3(Cl2F)4 | data_[K12Bi2H6Cl16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.2272]
_cell_length_b [9.2272]
_cell_length_c [14.7252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [K6BiH3(Cl2F)4]
_chemical_formula_sum '[K12 Bi2 H6 Cl16 F8]'
_cell_volume [1085.7494]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0049 0.5024 0.9923 1
K K1 6 0.1788 0.8212 0.2464 1
Bi Bi2 2 0.0000 0.0000 0.4985 1
H H3 6 0.1594 0.5797 0.7450 1
Cl Cl4 6 0.1394 0.2788 0.6054 1
Cl Cl5 6 0.1406 0.2812 0.8912 1
Cl Cl6 2 0.3333 0.6667 0.1023 1
Cl Cl7 2 0.3333 0.6667 0.3898 1
F F8 6 0.0336 0.5168 0.7378 1
F F9 2 0.3333 0.6667 0.7560 1
] | 4.188 | 0.001 | 0.6291 | 0.0024 |
MP | Cs5SiAs3 | data_[Cs20Si4As12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.7546]
_cell_length_b [6.1289]
_cell_length_c [16.2069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs5SiAs3]
_chemical_formula_sum '[Cs20 Si4 As12]'
_cell_volume [1465.5881]
_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 0.0505 0.2500 0.3459 1
Cs Cs1 4 0.0646 0.2500 0.0487 1
Cs Cs2 4 0.1195 0.2500 0.8135 1
Cs Cs3 4 0.1447 0.7500 0.4522 1
Cs Cs4 4 0.2225 0.7500 0.7047 1
Si Si5 4 0.2398 0.7500 0.0661 1
As As6 4 0.1045 0.2500 0.5882 1
As As7 4 0.1363 0.7500 0.1742 1
As As8 4 0.1926 0.7500 0.9295 1
] | 0.607 | 0.0 | 0.2325 | 0.0 |
MP | MgAl2O4 | data_[Mg4Al8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.7098]
_cell_length_b [5.7845]
_cell_length_c [8.1091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MgAl2O4]
_chemical_formula_sum '[Mg4 Al8 O16]'
_cell_volume [267.8276]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2500 0.2500 0.2500 1
Al Al1 4 0.0000 0.0000 0.5000 1
Al Al2 4 0.0000 0.2500 0.8646 1
O O3 8 0.0000 0.0010 0.2654 1
O O4 8 0.2355 0.2500 0.5040 1
] | 4.702 | 0.04 | 0.6578 | 0.0456 |
MP | RbTiPO5 | data_[Rb8Ti8P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
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 [10.3111]
_cell_length_b [8.6177]
_cell_length_c [9.9508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [RbTiPO5]
_chemical_formula_sum '[Rb8 Ti8 P8 O40]'
_cell_volume [884.2078]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0602 0.1783 0.8929 1
Rb Rb1 4 0.1523 0.0494 0.6025 1
Ti Ti2 4 0.1064 0.6858 0.8856 1
Ti Ti3 4 0.1505 0.2164 0.2461 1
P P4 4 0.0194 0.5093 0.5583 1
P P5 4 0.2290 0.9052 0.2153 1
O O6 4 0.0123 0.1591 0.3564 1
O O7 4 0.0157 0.5047 0.4016 1
O O8 4 0.0767 0.3738 0.1365 1
O O9 4 0.0883 0.6393 0.0677 1
O O10 4 0.1222 0.4053 0.6465 1
O O11 4 0.1349 0.6591 0.5391 1
O O12 4 0.1370 0.0227 0.1336 1
O O13 4 0.1666 0.7309 0.6683 1
O O14 4 0.2467 0.3089 0.3816 1
O O15 4 0.2469 0.5139 0.8447 1
] | 2.328 | 0.841 | 0.4892 | 0.4102 |
MP | La3PO7 | data_[La36P12O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.2847]
_cell_length_b [13.6638]
_cell_length_c [12.5408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5900]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [La3PO7]
_chemical_formula_sum '[La36 P12 O84]'
_cell_volume [2157.6433]
_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
[
La La0 4 0.0089 0.1542 0.8355 1
La La1 4 0.0132 0.1550 0.4983 1
La La2 4 0.1515 0.3432 0.7199 1
La La3 4 0.1548 0.3452 0.3810 1
La La4 4 0.1801 0.3280 0.0533 1
La La5 4 0.3276 0.1722 0.2962 1
La La6 4 0.3319 0.1874 0.6084 1
La La7 4 0.3376 0.1710 0.9210 1
La La8 4 0.4847 0.3284 0.1623 1
P P9 2 0.1632 0.0000 0.3423 1
P P10 2 0.1652 0.0000 0.7219 1
P P11 2 0.3269 0.5000 0.2849 1
P P12 2 0.3355 0.5000 0.9239 1
P P13 2 0.4948 0.0000 0.4931 1
P P14 2 0.4971 0.0000 0.8719 1
O O15 4 0.0007 0.2283 0.6643 1
O O16 4 0.0055 0.2472 0.9960 1
O O17 4 0.1599 0.2530 0.2204 1
O O18 4 0.1629 0.2723 0.5531 1
O O19 4 0.1688 0.0939 0.4128 1
O O20 4 0.1698 0.2423 0.8863 1
O O21 4 0.2273 0.0933 0.7124 1
O O22 4 0.3287 0.4066 0.2165 1
O O23 4 0.3304 0.2839 0.4453 1
O O24 4 0.3316 0.4059 0.9901 1
O O25 4 0.3333 0.2819 0.7718 1
O O26 4 0.3337 0.2160 0.1085 1
O O27 4 0.4302 0.0935 0.4953 1
O O28 4 0.4872 0.0941 0.8006 1
O O29 4 0.4948 0.2456 0.3315 1
O O30 2 0.0280 0.5000 0.3840 1
O O31 2 0.0560 0.0000 0.6256 1
O O32 2 0.0603 0.0000 0.2372 1
O O33 2 0.0973 0.5000 0.5970 1
O O34 2 0.1032 0.5000 0.9723 1
O O35 2 0.1424 0.0000 0.8366 1
O O36 2 0.2207 0.5000 0.3145 1
O O37 2 0.2433 0.5000 0.8106 1
O O38 2 0.2585 0.0000 0.2931 1
O O39 2 0.4058 0.0000 0.9271 1
O O40 2 0.4224 0.5000 0.3953 1
O O41 2 0.4438 0.5000 0.8983 1
] | 4.061 | 0.0 | 0.6215 | 0.0 |
MP | CoRe2(H2O3)4 | data_[Co1Re2H8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7052]
_cell_length_b [7.0084]
_cell_length_c [7.4652]
_cell_angle_alpha [64.6213]
_cell_angle_beta [69.0629]
_cell_angle_gamma [71.2465]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoRe2(H2O3)4]
_chemical_formula_sum '[Co1 Re2 H8 O12]'
_cell_volume [290.0778]
_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 0.5000 0.0000 0.0000 1
Re Re1 2 0.0844 0.3235 0.2911 1
H H2 2 0.2541 0.8003 0.9427 1
H H3 2 0.3175 0.9876 0.7244 1
H H4 2 0.3766 0.4057 0.7504 1
H H5 2 0.3899 0.6980 0.3580 1
O O6 2 0.1319 0.5696 0.0988 1
O O7 2 0.1975 0.2713 0.4893 1
O O8 2 0.1992 0.6691 0.6128 1
O O9 2 0.2080 0.1149 0.1905 1
O O10 2 0.3218 0.9281 0.8676 1
O O11 2 0.4896 0.7002 0.2228 1
] | 2.987 | 0.016 | 0.5472 | 0.0221 |
MP | NaZr2MnF11 | data_[Na2Zr4Mn2F22]
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 [C2/m]
_cell_length_a [9.3679]
_cell_length_b [6.9298]
_cell_length_c [7.9463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0647]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaZr2MnF11]
_chemical_formula_sum '[Na2 Zr4 Mn2 F22]'
_cell_volume [463.3936]
_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 0.0000 1
Zr Zr1 4 0.0026 0.5000 0.2334 1
Mn Mn2 2 0.0000 0.0000 0.5000 1
F F3 8 0.0123 0.2097 0.3066 1
F F4 4 0.0000 0.3310 0.0000 1
F F5 4 0.2335 0.5000 0.8909 1
F F6 4 0.2463 0.5000 0.3508 1
F F7 2 0.0000 0.5000 0.5000 1
] | 4.226 | 0.0 | 0.6313 | 0.0 |
MP | NaCaH3 | data_[Na6Ca6H18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [5.8693]
_cell_length_b [5.8693]
_cell_length_c [15.2591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [NaCaH3]
_chemical_formula_sum '[Na6 Ca6 H18]'
_cell_volume [455.2341]
_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
[
Na Na0 6 0.0000 0.0000 0.2174 1
Ca Ca1 6 0.0000 0.0000 0.4989 1
H H2 18 0.0130 0.2946 0.1019 1
] | 3.312 | 0.07 | 0.5719 | 0.0706 |
MP | H6PbCBr3N | data_[H24Pb4C4Br12N4]
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
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5870]
_cell_length_b [8.5914]
_cell_length_c [12.2077]
_cell_angle_alpha [89.4309]
_cell_angle_beta [89.5225]
_cell_angle_gamma [89.9237]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H6PbCBr3N]
_chemical_formula_sum '[H24 Pb4 C4 Br12 N4]'
_cell_volume [900.5397]
_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 1 0.0251 0.3826 0.7048 1
H H1 1 0.0463 0.6019 0.3855 1
H H2 1 0.0690 0.4095 0.3865 1
H H3 1 0.0799 0.5853 0.7023 1
H H4 1 0.1095 0.4782 0.8840 1
H H5 1 0.1172 0.5097 0.2028 1
H H6 1 0.3783 0.0247 0.2069 1
H H7 1 0.3794 0.0361 0.7073 1
H H8 1 0.4194 0.9175 0.8873 1
H H9 1 0.4253 0.9162 0.3910 1
H H10 1 0.4623 0.1065 0.3856 1
H H11 1 0.4641 0.1045 0.8888 1
H H12 1 0.5191 0.8818 0.7053 1
H H13 1 0.5297 0.8812 0.2070 1
H H14 1 0.5790 0.0854 0.2030 1
H H15 1 0.5841 0.0819 0.7038 1
H H16 1 0.6056 0.9670 0.8866 1
H H17 1 0.6091 0.9817 0.3859 1
H H18 1 0.8775 0.5298 0.7067 1
H H19 1 0.8905 0.4898 0.3885 1
H H20 1 0.9245 0.4164 0.8898 1
H H21 1 0.9296 0.6041 0.2064 1
H H22 1 0.9407 0.3959 0.2051 1
H H23 1 0.9649 0.6060 0.8858 1
Pb Pb24 1 0.0017 0.0003 0.0069 1
Pb Pb25 1 0.5006 0.5012 0.0070 1
Pb Pb26 1 0.5020 0.5005 0.5070 1
Pb Pb27 1 0.9970 0.0009 0.5070 1
C C28 1 0.4955 0.0001 0.7338 1
C C29 1 0.4962 0.9976 0.2339 1
C C30 1 0.9952 0.4992 0.7330 1
C C31 1 0.9971 0.5022 0.2331 1
Br Br32 1 0.0003 0.9999 0.7498 1
Br Br33 1 0.2264 0.2723 0.5019 1
Br Br34 1 0.2296 0.7281 0.0019 1
Br Br35 1 0.2712 0.7717 0.5024 1
Br Br36 1 0.2777 0.2307 0.0030 1
Br Br37 1 0.4990 0.5006 0.7497 1
Br Br38 1 0.5006 0.4996 0.2497 1
Br Br39 1 0.7263 0.2268 0.5040 1
Br Br40 1 0.7312 0.7770 0.0026 1
Br Br41 1 0.7730 0.7259 0.5037 1
Br Br42 1 0.7747 0.2729 0.0037 1
Br Br43 1 0.9993 0.9999 0.2498 1
N N44 1 0.0005 0.5005 0.3551 1
N N45 1 0.4973 0.9981 0.8557 1
N N46 1 0.4991 0.0008 0.3560 1
N N47 1 0.9991 0.5005 0.8550 1
] | 2.517 | 0.047 | 0.5071 | 0.0518 |
MP | H6Os5Pt2(CO)17 | data_[H24Os20Pt8C68O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Os 2.2000 1.3000 0.6730
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7015]
_cell_length_b [16.4107]
_cell_length_c [21.6516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.4342]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H6Os5Pt2(CO)17]
_chemical_formula_sum '[H24 Os20 Pt8 C68 O68]'
_cell_volume [3113.0112]
_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
[
Os Os0 4 0.1506 0.1825 0.1341 1
H H1 4 0.2014 0.1548 0.2237 1
Os Os2 4 0.2420 0.0310 0.3410 1
H H3 4 0.3469 0.2142 0.1598 1
H H4 4 0.3542 0.0950 0.4132 1
H H5 4 0.3800 0.5629 0.0806 1
H H6 4 0.3866 0.5473 0.8694 1
Os Os7 4 0.4516 0.0145 0.6473 1
Os Os8 4 0.4577 0.1318 0.1482 1
Os Os9 4 0.4890 0.1480 0.3886 1
H H10 4 0.4921 0.6313 0.2613 1
Pt Pt11 4 0.2151 0.0272 0.1096 1
Pt Pt12 4 0.3600 0.0923 0.2556 1
C C13 4 0.0141 0.5124 0.5875 1
C C14 4 0.0439 0.6516 0.3726 1
C C15 4 0.0736 0.2021 0.0376 1
C C16 4 0.0856 0.1120 0.3102 1
C C17 4 0.1271 0.5431 0.7690 1
C C18 4 0.1349 0.2077 0.6607 1
C C19 4 0.1782 0.5164 0.9053 1
C C20 4 0.2771 0.5174 0.1603 1
C C21 4 0.3074 0.5637 0.5866 1
C C22 4 0.3468 0.0913 0.5757 1
C C23 4 0.3556 0.6987 0.1303 1
C C24 4 0.3596 0.2419 0.3592 1
C C25 4 0.3860 0.7140 0.3229 1
C C26 4 0.4041 0.5441 0.3384 1
C C27 4 0.4141 0.1418 0.0532 1
C C28 4 0.4212 0.6839 0.0190 1
C C29 4 0.4899 0.5911 0.7796 1
O O30 4 0.0065 0.6625 0.2087 1
O O31 4 0.0185 0.2123 0.9787 1
O O32 4 0.0623 0.5897 0.7262 1
O O33 4 0.1078 0.0366 0.9266 1
O O34 4 0.1231 0.1418 0.6776 1
O O35 4 0.1375 0.5434 0.9443 1
O O36 4 0.1600 0.6310 0.3742 1
O O37 4 0.1713 0.5411 0.1665 1
O O38 4 0.2618 0.7258 0.1436 1
O O39 4 0.2816 0.2017 0.8386 1
O O40 4 0.2827 0.1382 0.5326 1
O O41 4 0.2932 0.7355 0.8058 1
O O42 4 0.3203 0.0102 0.8280 1
O O43 4 0.3481 0.6177 0.5643 1
O O44 4 0.3648 0.7067 0.9626 1
O O45 4 0.3954 0.1486 0.9967 1
O O46 4 0.4603 0.6356 0.7340 1
] | 1.728 | 0.236 | 0.4234 | 0.176 |
MP | BaSrV4(NiO4)4 | data_[Ba4Sr4V16Ni16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4c2]
_cell_length_a [12.4279]
_cell_length_b [12.4279]
_cell_length_c [8.4850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [120]
_chemical_formula_structural [BaSrV4(NiO4)4]
_chemical_formula_sum '[Ba4 Sr4 V16 Ni16 O64]'
_cell_volume [1310.5308]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.5000 0.2500 1
Sr Sr1 4 0.0000 0.0000 0.0000 1
V V2 16 0.0801 0.2480 0.1246 1
Ni Ni3 8 0.1683 0.1683 0.7500 1
Ni Ni4 8 0.1689 0.3311 0.5000 1
O O5 16 0.0030 0.1575 0.7201 1
O O6 16 0.0031 0.3368 0.5262 1
O O7 16 0.1593 0.1741 0.9901 1
O O8 16 0.1595 0.3232 0.2585 1
] | 2.933 | 0.0 | 0.5429 | 0.0 |
MP | KFeC6(NO)3 | data_[K6Fe6C36N18O18]
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
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 [R-3]
_cell_length_a [7.2015]
_cell_length_b [7.2015]
_cell_length_c [37.3934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [KFeC6(NO)3]
_chemical_formula_sum '[K6 Fe6 C36 N18 O18]'
_cell_volume [1679.4689]
_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 6 0.0000 0.0000 0.3330 1
Fe Fe1 6 0.0000 0.0000 0.0946 1
C C2 18 0.0018 0.7862 0.0632 1
C C3 18 0.0052 0.7829 0.8810 1
N N4 18 0.0019 0.6565 0.0443 1
O O5 18 0.0106 0.6433 0.8670 1
] | 4.446 | 0.474 | 0.6439 | 0.2855 |
MP | Fe4As10PbO22 | data_[Fe8As20Pb2O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.0768]
_cell_length_b [10.5822]
_cell_length_c [12.1774]
_cell_angle_alpha [82.5038]
_cell_angle_beta [66.0392]
_cell_angle_gamma [80.2194]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe4As10PbO22]
_chemical_formula_sum '[Fe8 As20 Pb2 O44]'
_cell_volume [1166.6480]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.2170 0.4848 0.2589 1
Fe Fe1 2 0.2442 0.0187 0.2723 1
Fe Fe2 2 0.3314 0.7496 0.1646 1
Fe Fe3 2 0.3999 0.2518 0.0929 1
As As4 2 0.0072 0.9439 0.1746 1
As As5 2 0.0327 0.2686 0.2060 1
As As6 2 0.0757 0.6667 0.0676 1
As As7 2 0.1337 0.4585 0.6802 1
As As8 2 0.2887 0.9680 0.5256 1
As As9 2 0.3202 0.0034 0.9627 1
As As10 2 0.3784 0.2389 0.3747 1
As As11 2 0.3998 0.5095 0.8800 1
As As12 2 0.4066 0.5625 0.4001 1
As As13 2 0.4583 0.1711 0.6969 1
Pb Pb14 2 0.0061 0.7540 0.4893 1
O O15 2 0.0146 0.5586 0.3563 1
O O16 2 0.0430 0.4526 0.8481 1
O O17 2 0.0465 0.2070 0.8340 1
O O18 2 0.0647 0.1468 0.3122 1
O O19 2 0.1039 0.6369 0.6674 1
O O20 2 0.1329 0.9673 0.0172 1
O O21 2 0.1455 0.8819 0.2365 1
O O22 2 0.1821 0.9548 0.4436 1
O O23 2 0.1946 0.3501 0.1638 1
O O24 2 0.2178 0.6315 0.1282 1
O O25 2 0.2219 0.3580 0.3943 1
O O26 2 0.2622 0.1458 0.5118 1
O O27 2 0.2912 0.6236 0.3171 1
O O28 2 0.3048 0.0917 0.0864 1
O O29 2 0.3748 0.1539 0.2549 1
O O30 2 0.3970 0.8426 0.9983 1
O O31 2 0.4122 0.8690 0.2309 1
O O32 2 0.4225 0.4801 0.7278 1
O O33 2 0.4395 0.4098 0.1596 1
O O34 2 0.4446 0.7135 0.4258 1
O O35 2 0.4644 0.3475 0.9237 1
O O36 2 0.4758 0.9579 0.4026 1
] | 1.747 | 0.0 | 0.4257 | 0.0 |
MP | Ba(MgSb)2 | data_[Ba1Mg2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.8240]
_cell_length_b [4.8240]
_cell_length_c [8.2151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba(MgSb)2]
_chemical_formula_sum '[Ba1 Mg2 Sb2]'
_cell_volume [165.5568]
_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
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Mg Mg1 2 0.3333 0.6667 0.6241 1
Sb Sb2 2 0.3333 0.6667 0.2680 1
] | 0.847 | 0.0 | 0.2856 | 0.0 |
MP | Li3Fe5OF11 | data_[Li3Fe5O1F11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2561]
_cell_length_b [5.6877]
_cell_length_c [9.2911]
_cell_angle_alpha [72.7114]
_cell_angle_beta [89.0980]
_cell_angle_gamma [63.1574]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Fe5OF11]
_chemical_formula_sum '[Li3 Fe5 O1 F11]'
_cell_volume [234.3352]
_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 0.2038 0.5651 0.7321 1
Li Li1 1 0.7278 0.5276 0.2420 1
Li Li2 1 0.9824 0.0300 0.0041 1
Fe Fe3 1 0.0469 0.8825 0.3517 1
Fe Fe4 1 0.2862 0.4128 0.0927 1
Fe Fe5 1 0.5176 0.9955 0.5030 1
Fe Fe6 1 0.5461 0.9169 0.8557 1
Fe Fe7 1 0.8193 0.4107 0.5989 1
O O8 1 0.9330 0.7142 0.5432 1
F F9 1 0.0573 0.1878 0.1513 1
F F10 1 0.0793 0.1899 0.4540 1
F F11 1 0.1082 0.1902 0.8084 1
F F12 1 0.4513 0.6967 0.0535 1
F F13 1 0.4816 0.7106 0.7118 1
F F14 1 0.4991 0.6922 0.3877 1
F F15 1 0.5635 0.1962 0.9598 1
F F16 1 0.5662 0.2143 0.6468 1
F F17 1 0.5865 0.2210 0.2911 1
F F18 1 0.9840 0.6956 0.8928 1
F F19 1 0.9853 0.6995 0.1947 1
] | 0.365 | 0.105 | 0.1659 | 0.0964 |
MP | Nd2Th2O7 | data_[Nd4Th4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [8.0038]
_cell_length_b [3.9097]
_cell_length_c [11.2992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Nd2Th2O7]
_chemical_formula_sum '[Nd4 Th4 O14]'
_cell_volume [353.5748]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.5000 0.5000 1
Nd Nd1 2 0.2500 0.0000 0.2311 1
Th Th2 2 0.0000 0.5000 0.0000 1
Th Th3 2 0.2500 0.0000 0.7479 1
O O4 4 0.0127 0.0000 0.8787 1
O O5 4 0.0346 0.0000 0.3726 1
O O6 2 0.2500 0.5000 0.1249 1
O O7 2 0.2500 0.5000 0.6140 1
O O8 2 0.2500 0.5000 0.8690 1
] | 2.899 | 0.069 | 0.5401 | 0.0698 |
MP | NaCa9Mn(PO4)7 | data_[Na6Ca54Mn6P42O168]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
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 [R3c]
_cell_length_a [10.4818]
_cell_length_b [10.4818]
_cell_length_c [37.4696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [NaCa9Mn(PO4)7]
_chemical_formula_sum '[Na6 Ca54 Mn6 P42 O168]'
_cell_volume [3565.1899]
_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
[
Na Na0 6 0.0000 0.0000 0.1868 1
Ca Ca1 18 0.0604 0.5247 0.0999 1
Ca Ca2 18 0.0665 0.5208 0.9928 1
Ca Ca3 18 0.1757 0.3834 0.7320 1
Mn Mn4 6 0.0000 0.0000 0.0010 1
P P5 18 0.0237 0.5312 0.8018 1
P P6 18 0.1516 0.3461 0.5323 1
P P7 6 0.0000 0.0000 0.2665 1
O O8 18 0.0020 0.1414 0.7527 1
O O9 18 0.0145 0.2381 0.1210 1
O O10 18 0.0217 0.2889 0.8777 1
O O11 18 0.0584 0.6714 0.7796 1
O O12 18 0.0743 0.4891 0.3406 1
O O13 18 0.0779 0.1776 0.5404 1
O O14 18 0.1218 0.4246 0.0512 1
O O15 18 0.1789 0.8015 0.9918 1
O O16 18 0.1847 0.0893 0.9648 1
O O17 6 0.0000 0.0000 0.3079 1
] | 4.272 | 0.0 | 0.634 | 0.0 |
MP | K15W7N19 | data_[K30W14N38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8729]
_cell_length_b [12.6378]
_cell_length_c [19.7902]
_cell_angle_alpha [90.7061]
_cell_angle_beta [94.2519]
_cell_angle_gamma [99.8840]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K15W7N19]
_chemical_formula_sum '[K30 W14 N38]'
_cell_volume [1688.2351]
_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 0.0281 0.6553 0.9865 1
K K1 2 0.0651 0.9643 0.6285 1
K K2 2 0.0772 0.3253 0.2106 1
K K3 2 0.1245 0.0984 0.1006 1
K K4 2 0.1484 0.8349 0.1647 1
K K5 2 0.2220 0.2457 0.7178 1
K K6 2 0.2765 0.7536 0.6047 1
K K7 2 0.2772 0.9181 0.9974 1
K K8 2 0.2785 0.9831 0.8111 1
K K9 2 0.3626 0.0945 0.4781 1
K K10 2 0.3929 0.8675 0.3481 1
K K11 2 0.3942 0.6203 0.1592 1
K K12 2 0.3962 0.5447 0.7129 1
K K13 2 0.4753 0.3751 0.5603 1
K K14 1 0.0000 0.5000 0.5000 1
K K15 1 0.5000 0.5000 0.0000 1
W W16 2 0.0003 0.2255 0.5506 1
W W17 2 0.1343 0.4507 0.8587 1
W W18 2 0.1407 0.5860 0.3137 1
W W19 2 0.2494 0.3366 0.3934 1
W W20 2 0.3166 0.2090 0.9442 1
W W21 2 0.3477 0.1214 0.2718 1
W W22 2 0.4231 0.7289 0.8773 1
N N23 2 0.0339 0.4100 0.7674 1
N N24 2 0.0614 0.6716 0.3820 1
N N25 2 0.0643 0.5198 0.0945 1
N N26 2 0.0965 0.1055 0.9452 1
N N27 2 0.1035 0.2974 0.4701 1
N N28 2 0.1272 0.4411 0.3419 1
N N29 2 0.1471 0.0090 0.2484 1
N N30 2 0.1985 0.1646 0.5910 1
N N31 2 0.2084 0.7917 0.8819 1
N N32 2 0.2195 0.8750 0.4744 1
N N33 2 0.2418 0.3378 0.9014 1
N N34 2 0.2524 0.2144 0.3384 1
N N35 2 0.3400 0.5759 0.8588 1
N N36 2 0.3906 0.6402 0.2952 1
N N37 2 0.4217 0.2055 0.1916 1
N N38 2 0.4244 0.2446 0.0377 1
N N39 2 0.4400 0.9296 0.6894 1
N N40 2 0.4997 0.8402 0.1046 1
N N41 2 0.4999 0.6033 0.5783 1
] | 1.528 | 0.0 | 0.3975 | 0.0 |
MP | Ba3ZnN2O | data_[Ba3Zn1N2O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.1498]
_cell_length_b [4.1498]
_cell_length_c [9.2928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba3ZnN2O]
_chemical_formula_sum '[Ba3 Zn1 N2 O1]'
_cell_volume [160.0278]
_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
[
Ba Ba0 2 0.0000 0.0000 0.2179 1
Ba Ba1 1 0.5000 0.5000 0.5000 1
Zn Zn2 1 0.5000 0.5000 0.0000 1
N N3 2 0.5000 0.5000 0.1995 1
O O4 1 0.0000 0.0000 0.5000 1
] | 0.422 | 0.008 | 0.1831 | 0.0128 |
MP | Ge2Sb2Te5 | data_[Ge2Sb2Te5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.2941]
_cell_length_b [4.2941]
_cell_length_c [17.1013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ge2Sb2Te5]
_chemical_formula_sum '[Ge2 Sb2 Te5]'
_cell_volume [273.0851]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 2 0.3333 0.6667 0.8971 1
Sb Sb1 2 0.0000 0.0000 0.3201 1
Te Te2 2 0.3333 0.6667 0.5801 1
Te Te3 2 0.3333 0.6667 0.2015 1
Te Te4 1 0.0000 0.0000 0.0000 1
] | 0.25 | 0.012 | 0.1272 | 0.0176 |
MP | Fe5O3F7 | data_[Fe20O12F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.8367]
_cell_length_b [6.7513]
_cell_length_c [15.6130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2413]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Fe5O3F7]
_chemical_formula_sum '[Fe20 O12 F28]'
_cell_volume [720.6295]
_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 0.0001 0.9741 0.3982 1
Fe Fe1 4 0.0046 0.4988 0.3001 1
Fe Fe2 4 0.0094 0.0322 0.1917 1
Fe Fe3 4 0.0324 0.4914 0.8963 1
Fe Fe4 2 0.0000 0.5252 0.5000 1
Fe Fe5 2 0.0000 0.9936 0.0000 1
O O6 4 0.0009 0.6777 0.3976 1
O O7 4 0.0022 0.3161 0.7938 1
O O8 4 0.1845 0.0034 0.1009 1
F F9 4 0.0011 0.2940 0.4015 1
F F10 4 0.0041 0.7082 0.7948 1
F F11 4 0.1969 0.0027 0.7067 1
F F12 4 0.1999 0.0027 0.2951 1
F F13 4 0.2050 0.0031 0.8973 1
F F14 4 0.2069 0.9913 0.5002 1
F F15 2 0.0000 0.3103 0.0000 1
F F16 2 0.0000 0.6795 0.0000 1
] | 0.644 | 0.105 | 0.2414 | 0.0964 |
MP | LiMnF3 | data_[Li8Mn8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7308]
_cell_length_b [8.5762]
_cell_length_c [8.6434]
_cell_angle_alpha [83.3627]
_cell_angle_beta [67.3422]
_cell_angle_gamma [67.0212]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li8 Mn8 F24]'
_cell_volume [486.4705]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1368 0.3928 0.8799 1
Li Li1 2 0.2890 0.4904 0.5075 1
Li Li2 2 0.3180 0.9599 0.0553 1
Li Li3 2 0.4782 0.4388 0.8574 1
Mn Mn4 2 0.0017 0.1963 0.6426 1
Mn Mn5 2 0.1164 0.7682 0.8184 1
Mn Mn6 2 0.2683 0.3072 0.2228 1
Mn Mn7 2 0.4373 0.8655 0.4309 1
F F8 2 0.0464 0.9637 0.1572 1
F F9 2 0.0500 0.5945 0.7115 1
F F10 2 0.1475 0.8448 0.4944 1
F F11 2 0.1620 0.5669 0.9898 1
F F12 2 0.1890 0.3173 0.4881 1
F F13 2 0.1956 0.2020 0.0206 1
F F14 2 0.2510 0.5679 0.2820 1
F F15 2 0.3124 0.0415 0.6333 1
F F16 2 0.3710 0.0309 0.2357 1
F F17 2 0.3973 0.3525 0.7121 1
F F18 2 0.4165 0.6786 0.6455 1
F F19 2 0.4630 0.7217 0.9741 1
] | 3.224 | 0.099 | 0.5654 | 0.0922 |
MP | NbAgO3 | data_[Nb1Ag1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0240]
_cell_length_b [4.0240]
_cell_length_c [4.0240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NbAgO3]
_chemical_formula_sum '[Nb1 Ag1 O3]'
_cell_volume [65.1582]
_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 0.0000 0.0000 0.0000 1
Ag Ag1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.0000 0.5000 1
] | 1.334 | 0.071 | 0.3698 | 0.0714 |
MP | LiFe4(PO4)3 | data_[Li4Fe16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [9.8865]
_cell_length_b [16.5383]
_cell_length_c [6.2834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [LiFe4(PO4)3]
_chemical_formula_sum '[Li4 Fe16 P12 O48]'
_cell_volume [1027.3780]
_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 0.2441 0.9341 0.5000 1
Fe Fe1 8 0.2464 0.7004 0.2484 1
Fe Fe2 4 0.0129 0.8646 0.0000 1
Fe Fe3 4 0.0437 0.4066 0.5000 1
P P4 4 0.0395 0.7860 0.5000 1
P P5 4 0.0503 0.3365 0.0000 1
P P6 4 0.2144 0.0359 0.0000 1
O O7 8 0.0976 0.8255 0.2974 1
O O8 8 0.1031 0.3839 0.1946 1
O O9 8 0.1693 0.0873 0.1980 1
O O10 4 0.0974 0.6963 0.5000 1
O O11 4 0.1055 0.6738 0.0000 1
O O12 4 0.1172 0.2203 0.5000 1
O O13 4 0.1178 0.2488 0.0000 1
O O14 4 0.1303 0.5235 0.5000 1
O O15 4 0.1490 0.9528 0.0000 1
] | 2.96 | 0.567 | 0.545 | 0.321 |
MP | Li3Ag2F5 | data_[Li12Ag8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7575]
_cell_length_b [8.1644]
_cell_length_c [11.9492]
_cell_angle_alpha [90.1514]
_cell_angle_beta [97.8494]
_cell_angle_gamma [98.9816]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Ag2F5]
_chemical_formula_sum '[Li12 Ag8 F20]'
_cell_volume [549.4413]
_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 0.0072 0.4181 0.5624 1
Li Li1 1 0.0212 0.7134 0.4030 1
Li Li2 1 0.1595 0.5066 0.0091 1
Li Li3 1 0.3645 0.6348 0.7580 1
Li Li4 1 0.4942 0.0731 0.2131 1
Li Li5 1 0.5067 0.6859 0.2429 1
Li Li6 1 0.5689 0.9858 0.7701 1
Li Li7 1 0.5706 0.3733 0.7110 1
Li Li8 1 0.6340 0.3985 0.2077 1
Li Li9 1 0.9131 0.1231 0.4110 1
Li Li10 1 0.9231 0.1524 0.0365 1
Li Li11 1 0.9978 0.8376 0.6047 1
Ag Ag12 1 0.0675 0.1675 0.7664 1
Ag Ag13 1 0.1022 0.4097 0.2592 1
Ag Ag14 1 0.3733 0.9705 0.9895 1
Ag Ag15 1 0.4472 0.0632 0.5185 1
Ag Ag16 1 0.5192 0.4966 0.4718 1
Ag Ag17 1 0.5675 0.4016 0.9538 1
Ag Ag18 1 0.9688 0.8169 0.1219 1
Ag Ag19 1 0.9699 0.7964 0.8634 1
F F20 1 0.0518 0.9411 0.4600 1
F F21 1 0.1062 0.2926 0.9467 1
F F22 1 0.1274 0.3145 0.4409 1
F F23 1 0.1641 0.0770 0.1494 1
F F24 1 0.2664 0.4344 0.6715 1
F F25 1 0.2811 0.6581 0.9068 1
F F26 1 0.2878 0.8464 0.7050 1
F F27 1 0.3104 0.6870 0.3557 1
F F28 1 0.3826 0.4971 0.1412 1
F F29 1 0.4907 0.1916 0.8036 1
F F30 1 0.5783 0.8766 0.1667 1
F F31 1 0.6231 0.1775 0.3486 1
F F32 1 0.6773 0.5746 0.7949 1
F F33 1 0.6861 0.2209 0.1181 1
F F34 1 0.7217 0.2912 0.5979 1
F F35 1 0.7502 0.9775 0.9262 1
F F36 1 0.7737 0.5831 0.3029 1
F F37 1 0.7945 0.9534 0.6746 1
F F38 1 0.9027 0.5511 0.0787 1
F F39 1 0.9166 0.6255 0.5377 1
] | 1.627 | 0.097 | 0.4106 | 0.0907 |
MP | Mg3Sb2 | data_[Mg3Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.6007]
_cell_length_b [4.6007]
_cell_length_c [7.2813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mg3Sb2]
_chemical_formula_sum '[Mg3 Sb2]'
_cell_volume [133.4742]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.3333 0.6667 0.3683 1
Mg Mg1 1 0.0000 0.0000 0.0000 1
Sb Sb2 2 0.3333 0.6667 0.7747 1
] | 0.217 | 0.007 | 0.1148 | 0.0115 |
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