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 | Tl2SO4 | data_[Tl8S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9758]
_cell_length_b [5.9812]
_cell_length_c [10.9365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tl2SO4]
_chemical_formula_sum '[Tl8 S4 O16]'
_cell_volume [521.7219]
_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 0.0074 0.7500 0.3014 1
Tl Tl1 4 0.1703 0.2500 0.0827 1
S S2 4 0.2220 0.2500 0.4228 1
O O3 8 0.2113 0.5447 0.8606 1
O O4 4 0.0351 0.2500 0.4194 1
O O5 4 0.2174 0.7500 0.0535 1
] | 3.796 | 0.0 | 0.6049 | 0.0 |
MP | BaTe2F10 | data_[Ba4Te8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Te 2.1000 1.4000 1.2933
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.6513]
_cell_length_b [4.9524]
_cell_length_c [10.4803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaTe2F10]
_chemical_formula_sum '[Ba4 Te8 F40]'
_cell_volume [846.1471]
_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 0.0428 0.2500 1
Te Te1 8 0.1583 0.4444 0.5683 1
F F2 8 0.0612 0.2396 0.5529 1
F F3 8 0.0739 0.4333 0.8779 1
F F4 8 0.1068 0.2950 0.1558 1
F F5 8 0.1678 0.1099 0.4628 1
F F6 8 0.2025 0.2456 0.7444 1
] | 4.869 | 0.0 | 0.6665 | 0.0 |
MP | RbBS2 | data_[Rb18B18S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [16.1063]
_cell_length_b [16.1063]
_cell_length_c [9.2376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [RbBS2]
_chemical_formula_sum '[Rb18 B18 S36]'
_cell_volume [2075.2959]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 18 0.0000 0.4491 0.2500 1
B B1 18 0.0000 0.1121 0.2500 1
S S2 18 0.0000 0.1161 0.7500 1
S S3 18 0.0000 0.2224 0.2500 1
] | 2.832 | 0.0 | 0.5346 | 0.0 |
MP | CaTeO3 | data_[Ca18Te18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.5982]
_cell_length_b [11.3796]
_cell_length_c [13.9315]
_cell_angle_alpha [76.6540]
_cell_angle_beta [85.7276]
_cell_angle_gamma [71.1260]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaTeO3]
_chemical_formula_sum '[Ca18 Te18 O54]'
_cell_volume [1546.9131]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0651 0.1387 0.4085 1
Ca Ca1 2 0.0884 0.6155 0.4354 1
Ca Ca2 2 0.0965 0.0513 0.6742 1
Ca Ca3 2 0.1864 0.9661 0.9714 1
Ca Ca4 2 0.2551 0.4156 0.2631 1
Ca Ca5 2 0.3011 0.8603 0.2433 1
Ca Ca6 2 0.4025 0.6288 0.0767 1
Ca Ca7 2 0.4344 0.1180 0.0831 1
Ca Ca8 2 0.4758 0.0309 0.3673 1
Te Te9 2 0.0467 0.7340 0.1418 1
Te Te10 2 0.0643 0.1796 0.1350 1
Te Te11 2 0.0956 0.5552 0.6893 1
Te Te12 2 0.2258 0.4838 0.9700 1
Te Te13 2 0.2496 0.8347 0.4809 1
Te Te14 2 0.2826 0.2762 0.5455 1
Te Te15 2 0.3775 0.1890 0.8352 1
Te Te16 2 0.3917 0.7619 0.7872 1
Te Te17 2 0.4852 0.4776 0.6488 1
O O18 2 0.0009 0.8904 0.9549 1
O O19 2 0.0020 0.8936 0.7453 1
O O20 2 0.0772 0.4717 0.5906 1
O O21 2 0.0829 0.3292 0.2992 1
O O22 2 0.0839 0.1228 0.8208 1
O O23 2 0.0996 0.6249 0.2666 1
O O24 2 0.1187 0.9501 0.5443 1
O O25 2 0.1292 0.2228 0.5406 1
O O26 2 0.1315 0.8181 0.3907 1
O O27 2 0.1421 0.6823 0.5921 1
O O28 2 0.1982 0.7953 0.1198 1
O O29 2 0.2198 0.5201 0.0966 1
O O30 2 0.2387 0.0641 0.1407 1
O O31 2 0.2676 0.4082 0.4316 1
O O32 2 0.2729 0.3060 0.9986 1
O O33 2 0.2830 0.9723 0.3831 1
O O34 2 0.3194 0.9248 0.7047 1
O O35 2 0.3373 0.4365 0.7142 1
O O36 2 0.3666 0.8014 0.9145 1
O O37 2 0.3680 0.0544 0.9445 1
O O38 2 0.3885 0.5166 0.9405 1
O O39 2 0.4103 0.6859 0.3656 1
O O40 2 0.4104 0.1374 0.5001 1
O O41 2 0.4275 0.5081 0.2424 1
O O42 2 0.4302 0.2295 0.2297 1
O O43 2 0.4742 0.7844 0.1159 1
O O44 2 0.4946 0.0741 0.7626 1
] | 2.961 | 0.012 | 0.5451 | 0.0176 |
MP | SbSe5F6 | data_[Sb16Se80F96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [20.4616]
_cell_length_b [16.6816]
_cell_length_c [13.7416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1033]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbSe5F6]
_chemical_formula_sum '[Sb16 Se80 F96]'
_cell_volume [4432.1409]
_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
[
Sb Sb0 4 0.1306 0.0742 0.5044 1
Sb Sb1 4 0.1429 0.0988 0.0428 1
Sb Sb2 4 0.3613 0.5959 0.6632 1
Sb Sb3 4 0.3668 0.5753 0.0974 1
Se Se4 4 0.0204 0.2421 0.2229 1
Se Se5 4 0.0331 0.6151 0.3552 1
Se Se6 4 0.0366 0.7381 0.6460 1
Se Se7 4 0.0474 0.6556 0.9016 1
Se Se8 4 0.0900 0.6164 0.6904 1
Se Se9 4 0.0971 0.5775 0.2533 1
Se Se10 4 0.1565 0.7060 0.9514 1
Se Se11 4 0.2020 0.6527 0.8162 1
Se Se12 4 0.2105 0.6226 0.3526 1
Se Se13 4 0.2325 0.7201 0.2491 1
Se Se14 4 0.2644 0.2128 0.7650 1
Se Se15 4 0.2888 0.1119 0.8855 1
Se Se16 4 0.2901 0.1624 0.3657 1
Se Se17 4 0.3393 0.2173 0.5451 1
Se Se18 4 0.4005 0.1186 0.3504 1
Se Se19 4 0.4038 0.0724 0.8977 1
Se Se20 4 0.4459 0.1608 0.5982 1
Se Se21 4 0.4570 0.2370 0.3517 1
Se Se22 4 0.4649 0.1121 0.0630 1
Se Se23 4 0.4843 0.7407 0.4620 1
F F24 4 0.0349 0.0668 0.4187 1
F F25 4 0.0526 0.0521 0.9794 1
F F26 4 0.0986 0.1876 0.0863 1
F F27 4 0.1005 0.1267 0.6073 1
F F28 4 0.1227 0.5273 0.0668 1
F F29 4 0.1367 0.1513 0.9157 1
F F30 4 0.1372 0.1735 0.4372 1
F F31 4 0.1513 0.0456 0.1705 1
F F32 4 0.1577 0.0170 0.4025 1
F F33 4 0.1830 0.0079 0.9988 1
F F34 4 0.2244 0.0874 0.5920 1
F F35 4 0.2318 0.1487 0.1075 1
F F36 4 0.2801 0.6620 0.6112 1
F F37 4 0.2839 0.5971 0.1294 1
F F38 4 0.3173 0.5383 0.7456 1
F F39 4 0.3176 0.5102 0.9815 1
F F40 4 0.3258 0.5220 0.5518 1
F F41 4 0.3478 0.6684 0.0099 1
F F42 4 0.3843 0.0202 0.6821 1
F F43 4 0.3994 0.6713 0.7737 1
F F44 4 0.4071 0.6535 0.5821 1
F F45 4 0.4189 0.6373 0.2157 1
F F46 4 0.4426 0.5304 0.7177 1
F F47 4 0.4508 0.5570 0.0666 1
] | 1.468 | 0.0 | 0.3892 | 0.0 |
MP | FeTc2Ge | data_[Fe2Tc4Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Tc 1.9000 1.3500 0.7417
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.5201]
_cell_length_b [10.3185]
_cell_length_c [14.6101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [FeTc2Ge]
_chemical_formula_sum '[Fe2 Tc4 Ge2]'
_cell_volume [1435.1992]
_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 0.0000 0.0000 0.0000 1
Tc Tc1 4 0.2472 0.5000 0.5000 1
Ge Ge2 2 0.0000 0.5000 0.5000 1
] | 0.267 | 3.391 | 0.1333 | 0.833 |
MP | YTlHg2 | data_[Y2Tl2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Tl 1.6200 1.9000 1.3325
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.3703]
_cell_length_b [12.5737]
_cell_length_c [17.7758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [YTlHg2]
_chemical_formula_sum '[Y2 Tl2 Hg4]'
_cell_volume [2764.8577]
_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 0.0000 0.0000 1
Tl Tl1 2 0.0000 0.5000 0.5000 1
Hg Hg2 4 0.2500 0.5000 0.5000 1
] | 0.082 | 1.554 | 0.0553 | 0.5784 |
MP | HfTc2Ge | data_[Hf2Tc4Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Tc 1.9000 1.3500 0.7417
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.4186]
_cell_length_b [11.1942]
_cell_length_c [15.8290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [HfTc2Ge]
_chemical_formula_sum '[Hf2 Tc4 Ge2]'
_cell_volume [1668.9066]
_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
[
Hf Hf0 2 0.0000 0.5000 0.5000 1
Tc Tc1 4 0.2468 0.5000 0.5000 1
Ge Ge2 2 0.0000 0.0000 0.0000 1
] | 0.147 | 3.588 | 0.0861 | 0.8527 |
MP | In2AgSe3I | data_[In12Ag6Se18I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.3276]
_cell_length_b [8.3276]
_cell_length_c [20.1839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [In2AgSe3I]
_chemical_formula_sum '[In12 Ag6 Se18 I6]'
_cell_volume [1212.1907]
_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
[
In In0 9 0.0000 0.5000 0.5000 1
In In1 3 0.0000 0.0000 0.0000 1
Ag Ag2 6 0.0000 0.0000 0.4151 1
Se Se3 18 0.0326 0.5163 0.7580 1
I I4 6 0.0000 0.0000 0.2643 1
] | 0.031 | 0.048 | 0.0259 | 0.0526 |
MP | BaBOF3 | data_[Ba4B4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3571]
_cell_length_b [5.1819]
_cell_length_c [6.9518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaBOF3]
_chemical_formula_sum '[Ba4 B4 O4 F12]'
_cell_volume [337.0746]
_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 0.1919 0.2500 0.1758 1
B B1 4 0.0787 0.2500 0.6755 1
O O2 4 0.1963 0.2500 0.5631 1
F F3 8 0.0715 0.0265 0.8152 1
F F4 4 0.0631 0.7500 0.4106 1
] | 5.889 | 0.096 | 0.7143 | 0.09 |
MP | CoSb(PO4)2 | data_[Co4Sb4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9399]
_cell_length_b [11.8986]
_cell_length_c [11.9599]
_cell_angle_alpha [65.5548]
_cell_angle_beta [85.3264]
_cell_angle_gamma [85.1061]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CoSb(PO4)2]
_chemical_formula_sum '[Co4 Sb4 P8 O32]'
_cell_volume [636.8037]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.3940 0.7260 0.4946 1
Co Co1 1 0.4244 0.2670 0.9506 1
Co Co2 1 0.5769 0.2368 0.5468 1
Co Co3 1 0.6018 0.7832 0.9951 1
Sb Sb4 1 0.0360 0.4781 0.2305 1
Sb Sb5 1 0.0923 0.9710 0.7284 1
Sb Sb6 1 0.9120 0.5320 0.7682 1
Sb Sb7 1 0.9620 0.0206 0.2708 1
P P8 1 0.1234 0.1879 0.4088 1
P P9 1 0.1493 0.6510 0.9385 1
P P10 1 0.3823 0.4297 0.6679 1
P P11 1 0.4190 0.9218 0.1839 1
P P12 1 0.5809 0.5734 0.3191 1
P P13 1 0.6228 0.0740 0.8295 1
P P14 1 0.8461 0.8489 0.5637 1
P P15 1 0.8773 0.3107 0.0914 1
O O16 1 0.1555 0.8285 0.5640 1
O O17 1 0.1828 0.2998 0.0727 1
O O18 1 0.2026 0.0985 0.3422 1
O O19 1 0.2154 0.3721 0.7972 1
O O20 1 0.2172 0.5610 0.6157 1
O O21 1 0.2397 0.0483 0.1265 1
O O22 1 0.2424 0.3182 0.3218 1
O O23 1 0.2481 0.5642 0.0751 1
O O24 1 0.2485 0.5863 0.8538 1
O O25 1 0.2493 0.8694 0.3144 1
O O26 1 0.2767 0.1404 0.5282 1
O O27 1 0.2792 0.5548 0.3049 1
O O28 1 0.2851 0.7751 0.9036 1
O O29 1 0.3243 0.0612 0.8116 1
O O30 1 0.3560 0.3590 0.5894 1
O O31 1 0.4103 0.8427 0.1142 1
O O32 1 0.5914 0.6523 0.3888 1
O O33 1 0.6446 0.1443 0.9086 1
O O34 1 0.6818 0.4400 0.6859 1
O O35 1 0.7070 0.7262 0.5971 1
O O36 1 0.7197 0.9422 0.1974 1
O O37 1 0.7254 0.3597 0.9717 1
O O38 1 0.7465 0.9152 0.6471 1
O O39 1 0.7493 0.9350 0.4258 1
O O40 1 0.7520 0.6261 0.1898 1
O O41 1 0.7569 0.1801 0.1778 1
O O42 1 0.7572 0.4458 0.3765 1
O O43 1 0.7891 0.9432 0.8829 1
O O44 1 0.7897 0.1315 0.7005 1
O O45 1 0.7988 0.3991 0.1588 1
O O46 1 0.8179 0.1970 0.4281 1
O O47 1 0.8391 0.6709 0.9401 1
] | 1.651 | 0.049 | 0.4137 | 0.0535 |
MP | SrVZnP2O9 | data_[Sr8V8Zn8P16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.1469]
_cell_length_b [17.7253]
_cell_length_c [9.2615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [SrVZnP2O9]
_chemical_formula_sum '[Sr8 V8 Zn8 P16 O72]'
_cell_volume [1501.5679]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0678 0.6002 0.8620 1
V V1 8 0.2452 0.2111 0.5056 1
Zn Zn2 8 0.0719 0.5638 0.3055 1
P P3 8 0.0043 0.7281 0.2442 1
P P4 8 0.2341 0.5119 0.5702 1
O O5 8 0.0844 0.1783 0.3601 1
O O6 8 0.0877 0.2223 0.6534 1
O O7 8 0.0986 0.6720 0.3418 1
O O8 8 0.1020 0.7136 0.6658 1
O O9 8 0.1120 0.0057 0.1804 1
O O10 8 0.1226 0.5331 0.1049 1
O O11 8 0.1903 0.0109 0.9154 1
O O12 8 0.2276 0.0969 0.5808 1
O O13 8 0.2365 0.6999 0.9562 1
] | 2.449 | 0.009 | 0.5008 | 0.014 |
MP | Ho2Zr2O7 | data_[Ho16Zr16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.5668]
_cell_length_b [10.5668]
_cell_length_c [10.5668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ho2Zr2O7]
_chemical_formula_sum '[Ho16 Zr16 O56]'
_cell_volume [1179.8673]
_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
[
Ho Ho0 16 0.1250 0.1250 0.6250 1
Zr Zr1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2171 1
O O3 8 0.0000 0.0000 0.5000 1
] | 2.619 | 0.075 | 0.5163 | 0.0745 |
MP | Ti2Bi2O7 | data_[Ti16Bi16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.4131]
_cell_length_b [10.4131]
_cell_length_c [10.4131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ti2Bi2O7]
_chemical_formula_sum '[Ti16 Bi16 O56]'
_cell_volume [1129.1187]
_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
[
Ti Ti0 16 0.1250 0.1250 0.6250 1
Bi Bi1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.3012 1
O O3 8 0.0000 0.0000 0.0000 1
] | 2.675 | 0.047 | 0.5213 | 0.0518 |
MP | Cs4(BS)9 | data_[Cs8B18S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.6314]
_cell_length_b [10.7305]
_cell_length_c [11.1622]
_cell_angle_alpha [93.1021]
_cell_angle_beta [103.0474]
_cell_angle_gamma [110.2304]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs4(BS)9]
_chemical_formula_sum '[Cs8 B18 S18]'
_cell_volume [1151.7600]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.1821 0.6200 0.2431 1
Cs Cs1 2 0.2460 0.3778 0.5296 1
Cs Cs2 2 0.3489 0.9899 0.6212 1
Cs Cs3 2 0.3869 0.6312 0.8716 1
B B4 2 0.0088 0.9584 0.8557 1
B B5 2 0.0446 0.8640 0.9759 1
B B6 2 0.0612 0.1298 0.9204 1
B B7 2 0.0699 0.7478 0.7517 1
B B8 2 0.1197 0.9783 0.1199 1
B B9 2 0.1277 0.1396 0.0844 1
B B10 2 0.1600 0.0321 0.9796 1
B B11 2 0.3185 0.2266 0.8584 1
B B12 2 0.3481 0.1768 0.2966 1
S S13 2 0.0245 0.8919 0.7046 1
S S14 2 0.0861 0.7206 0.9171 1
S S15 2 0.0932 0.6374 0.6417 1
S S16 2 0.1566 0.2622 0.8374 1
S S17 2 0.2636 0.9911 0.2578 1
S S18 2 0.2754 0.2777 0.1937 1
S S19 2 0.3312 0.0866 0.9423 1
S S20 2 0.4575 0.3257 0.7998 1
S S21 2 0.4945 0.2537 0.4268 1
] | 3.24 | 0.0 | 0.5666 | 0.0 |
MP | Ca2FeWO6 | data_[Ca6Fe3W3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.6180]
_cell_length_b [5.6180]
_cell_length_c [13.7186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2FeWO6]
_chemical_formula_sum '[Ca6 Fe3 W3 O18]'
_cell_volume [374.9774]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 6 0.0000 0.0000 0.2576 1
Fe Fe1 3 -0.0000 -0.0000 0.5000 1
W W2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0032 0.5016 0.7479 1
] | 2.574 | 0.187 | 0.5123 | 0.1485 |
MP | CaAl2O4 | data_[Ca4Al8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0002]
_cell_length_b [2.8996]
_cell_length_c [10.4107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaAl2O4]
_chemical_formula_sum '[Ca4 Al8 O16]'
_cell_volume [271.6850]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2422 0.2500 0.6554 1
Al Al1 4 0.0618 0.2500 0.8890 1
Al Al2 4 0.0813 0.2500 0.3971 1
O O3 4 0.0264 0.7500 0.2845 1
O O4 4 0.0773 0.2500 0.0719 1
O O5 4 0.1143 0.7500 0.5196 1
O O6 4 0.2032 0.7500 0.8462 1
] | 4.85 | 0.059 | 0.6655 | 0.0618 |
MP | MnCr3(PO4)4 | data_[Mn1Cr3P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.8020]
_cell_length_b [5.8375]
_cell_length_c [9.9123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6956]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MnCr3(PO4)4]
_chemical_formula_sum '[Mn1 Cr3 P4 O16]'
_cell_volume [277.8393]
_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
[
Mn Mn0 1 0.9472 0.0000 0.2768 1
Cr Cr1 1 0.0279 0.5000 0.7301 1
Cr Cr2 1 0.4711 0.5000 0.2270 1
Cr Cr3 1 0.5294 0.0000 0.7703 1
P P4 1 0.0796 0.0000 0.5937 1
P P5 1 0.4143 0.0000 0.0954 1
P P6 1 0.5884 0.5000 0.9071 1
P P7 1 0.9172 0.5000 0.4067 1
O O8 2 0.2316 0.2042 0.6712 1
O O9 2 0.2751 0.2073 0.1696 1
O O10 2 0.7350 0.2958 0.8273 1
O O11 2 0.7632 0.2983 0.3284 1
O O12 1 0.1575 0.0000 0.4445 1
O O13 1 0.2304 0.5000 0.3890 1
O O14 1 0.2734 0.5000 0.8898 1
O O15 1 0.3426 0.0000 0.9452 1
O O16 1 0.6763 0.5000 0.0544 1
O O17 1 0.7351 0.0000 0.1135 1
O O18 1 0.7656 0.0000 0.6094 1
O O19 1 0.8339 0.5000 0.5541 1
] | 1.142 | 0.032 | 0.3396 | 0.0383 |
MP | Cs2SbCl6 | data_[Cs16Sb8Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [10.7434]
_cell_length_b [10.7434]
_cell_length_c [21.6256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Cs2SbCl6]
_chemical_formula_sum '[Cs16 Sb8 Cl48]'
_cell_volume [2496.0316]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 16 0.2246 0.2500 0.1250 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
Sb Sb2 4 0.0000 0.0000 0.5000 1
Cl Cl3 16 0.0000 0.2275 0.5009 1
Cl Cl4 16 0.0000 0.2471 0.9950 1
Cl Cl5 8 0.0000 0.0000 0.1228 1
Cl Cl6 8 0.0000 0.0000 0.3871 1
] | 0.097 | 0.0 | 0.0629 | 0.0 |
MP | RbCd(NO2)3 | data_[Rb3Cd3N9O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.8163]
_cell_length_b [7.8163]
_cell_length_c [9.4340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [RbCd(NO2)3]
_chemical_formula_sum '[Rb3 Cd3 N9 O18]'
_cell_volume [499.1457]
_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 0.5448 1
Cd Cd1 3 0.0000 0.0000 0.0131 1
N N2 9 0.1742 0.7867 0.8550 1
O O3 9 0.0071 0.7716 0.8320 1
O O4 9 0.1092 0.3788 0.9589 1
] | 2.352 | 0.088 | 0.4916 | 0.0842 |
MP | BaMnP2O7 | data_[Ba4Mn4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6454]
_cell_length_b [8.6971]
_cell_length_c [14.2781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.9104]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaMnP2O7]
_chemical_formula_sum '[Ba4 Mn4 P8 O28]'
_cell_volume [645.7365]
_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 0.4377 0.1454 0.2194 1
Mn Mn1 4 0.0761 0.1590 0.8927 1
P P2 4 0.0841 0.5487 0.8358 1
P P3 4 0.2913 0.6948 0.4808 1
O O4 4 0.0861 0.5922 0.4026 1
O O5 4 0.1594 0.1208 0.3513 1
O O6 4 0.2050 0.6246 0.7668 1
O O7 4 0.2054 0.0774 0.7049 1
O O8 4 0.2119 0.6272 0.9476 1
O O9 4 0.2832 0.6843 0.5871 1
O O10 4 0.4408 0.1694 0.0203 1
] | 3.984 | 0.0 | 0.6168 | 0.0 |
MP | Cs2TeH6(ClO3)2 | data_[Cs4Te2H12Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
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 [P2_1/c]
_cell_length_a [6.4756]
_cell_length_b [11.2785]
_cell_length_c [7.9830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5927]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2TeH6(ClO3)2]
_chemical_formula_sum '[Cs4 Te2 H12 Cl4 O12]'
_cell_volume [555.7711]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2498 0.1285 0.5605 1
Te Te1 2 0.0000 0.0000 0.0000 1
H H2 4 0.1514 0.6468 0.3308 1
H H3 4 0.2164 0.6530 0.6990 1
H H4 4 0.3755 0.0819 0.0722 1
Cl Cl5 4 0.3756 0.6721 0.1967 1
O O6 4 0.0138 0.6417 0.3631 1
O O7 4 0.1683 0.5727 0.7227 1
O O8 4 0.2604 0.0670 0.9597 1
] | 3.258 | 0.006 | 0.5679 | 0.0101 |
MP | BiRu5(CO)18 | data_[Bi4Ru20C72O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.6643]
_cell_length_b [16.8301]
_cell_length_c [18.0058]
_cell_angle_alpha [73.3983]
_cell_angle_beta [89.6214]
_cell_angle_gamma [80.2993]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BiRu5(CO)18]
_chemical_formula_sum '[Bi4 Ru20 C72 O72]'
_cell_volume [3335.7438]
_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
[
Bi Bi0 2 0.0029 0.2344 0.2475 1
Bi Bi1 2 0.3871 0.2127 0.7568 1
Ru Ru2 2 0.0925 0.7880 0.8841 1
Ru Ru3 2 0.1672 0.3007 0.7807 1
Ru Ru4 2 0.1801 0.3166 0.2821 1
Ru Ru5 2 0.1923 0.1267 0.3432 1
Ru Ru6 2 0.2286 0.7814 0.7363 1
Ru Ru7 2 0.2431 0.1134 0.8564 1
Ru Ru8 2 0.2803 0.6459 0.8848 1
Ru Ru9 2 0.3756 0.7979 0.2283 1
Ru Ru10 2 0.3962 0.6686 0.3787 1
Ru Ru11 2 0.4986 0.1806 0.6289 1
C C12 2 0.0057 0.7164 0.9506 1
C C13 2 0.0134 0.1088 0.1353 1
C C14 2 0.0215 0.2940 0.8319 1
C C15 2 0.0945 0.3277 0.3733 1
C C16 2 0.1024 0.1402 0.4319 1
C C17 2 0.1036 0.0957 0.9133 1
C C18 2 0.1105 0.2747 0.6902 1
C C19 2 0.1368 0.4351 0.2351 1
C C20 2 0.1410 0.0224 0.3537 1
C C21 2 0.1502 0.4159 0.7208 1
C C22 2 0.1659 0.5899 0.8533 1
C C23 2 0.1803 0.0906 0.7660 1
C C24 2 0.1857 0.8133 0.9588 1
C C25 2 0.1865 0.8809 0.6519 1
C C26 2 0.2125 0.8148 0.2444 1
C C27 2 0.2442 0.3295 0.8632 1
C C28 2 0.2469 0.3053 0.1851 1
C C29 2 0.2583 0.7079 0.6754 1
C C30 2 0.2596 0.7313 0.4120 1
C C31 2 0.2710 0.1158 0.2498 1
C C32 2 0.2750 0.5757 0.9890 1
C C33 2 0.3041 0.5930 0.3576 1
C C34 2 0.3153 0.1409 0.9413 1
C C35 2 0.3305 0.3076 0.3308 1
C C36 2 0.3366 0.1025 0.4044 1
C C37 2 0.3474 0.0086 0.8774 1
C C38 2 0.3686 0.8944 0.1408 1
C C39 2 0.3761 0.2467 0.5616 1
C C40 2 0.3786 0.7186 0.1737 1
C C41 2 0.3843 0.7967 0.7516 1
C C42 2 0.3847 0.7093 0.9184 1
C C43 2 0.3979 0.8437 0.4480 1
C C44 2 0.4057 0.5834 0.8441 1
C C45 2 0.4451 0.0757 0.6544 1
C C46 2 0.4548 0.6145 0.4834 1
C C47 2 0.4756 0.3889 0.6662 1
O O48 2 0.0208 0.0846 0.9477 1
O O49 2 0.0424 0.3382 0.4253 1
O O50 2 0.0480 0.3277 0.0065 1
O O51 2 0.0505 0.1431 0.4862 1
O O52 2 0.0674 0.7082 0.1394 1
O O53 2 0.0758 0.0445 0.1453 1
O O54 2 0.0762 0.2648 0.6340 1
O O55 2 0.1062 0.5457 0.8414 1
O O56 2 0.1113 0.8259 0.2454 1
O O57 2 0.1123 0.9583 0.3604 1
O O58 2 0.1143 0.5072 0.2084 1
O O59 2 0.1348 0.4862 0.6856 1
O O60 2 0.1454 0.0724 0.7143 1
O O61 2 0.1643 0.9411 0.5996 1
O O62 2 0.1751 0.7600 0.4356 1
O O63 2 0.2302 0.8336 0.0064 1
O O64 2 0.2492 0.5458 0.3460 1
O O65 2 0.2718 0.5299 0.0506 1
O O66 2 0.2775 0.6631 0.6364 1
O O67 2 0.2850 0.3031 0.1262 1
O O68 2 0.2891 0.3520 0.9086 1
O O69 2 0.3000 0.2858 0.5177 1
O O70 2 0.3180 0.1040 0.1962 1
O O71 2 0.3444 0.8610 0.4976 1
O O72 2 0.3583 0.1542 0.9930 1
O O73 2 0.3604 0.9531 0.0867 1
O O74 2 0.3792 0.6692 0.1397 1
O O75 2 0.4068 0.4332 0.6895 1
O O76 2 0.4095 0.9445 0.8892 1
O O77 2 0.4139 0.0110 0.6686 1
O O78 2 0.4210 0.0858 0.4431 1
O O79 2 0.4213 0.3049 0.3579 1
O O80 2 0.4535 0.7387 0.9425 1
O O81 2 0.4804 0.8071 0.7527 1
O O82 2 0.4817 0.5451 0.8202 1
O O83 2 0.4922 0.5800 0.5460 1
] | 0.47 | 0.246 | 0.1968 | 0.1813 |
MP | Li7Y7Zr9S32 | data_[Li7Y7Zr9S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6865]
_cell_length_b [7.7464]
_cell_length_c [25.1680]
_cell_angle_alpha [82.4079]
_cell_angle_beta [82.0744]
_cell_angle_gamma [61.2985]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7Y7Zr9S32]
_chemical_formula_sum '[Li7 Y7 Zr9 S32]'
_cell_volume [1298.1455]
_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 0.1857 0.1861 0.4387 1
Li Li1 1 0.2513 0.2508 0.2498 1
Li Li2 1 0.4379 0.4363 0.6875 1
Li Li3 1 0.5013 0.5009 0.4996 1
Li Li4 1 0.6881 0.6854 0.9372 1
Li Li5 1 0.9360 0.9363 0.1881 1
Li Li6 1 0.9997 0.0013 1.0000 1
Y Y7 1 0.2180 0.7204 0.8430 1
Y Y8 1 0.2181 0.7192 0.3440 1
Y Y9 1 0.4695 0.9683 0.0939 1
Y Y10 1 0.4699 0.9681 0.5942 1
Y Y11 1 0.7192 0.2181 0.3440 1
Y Y12 1 0.9678 0.4700 0.5941 1
Y Y13 1 0.9682 0.4694 0.0938 1
Zr Zr14 1 0.0932 0.0938 0.7190 1
Zr Zr15 1 0.2177 0.2156 0.8416 1
Zr Zr16 1 0.3441 0.3433 0.9682 1
Zr Zr17 1 0.4697 0.4685 0.0940 1
Zr Zr18 1 0.5934 0.5939 0.2196 1
Zr Zr19 1 0.7192 0.7193 0.3444 1
Zr Zr20 1 0.7262 0.2145 0.8413 1
Zr Zr21 1 0.8442 0.8435 0.4695 1
Zr Zr22 1 0.9645 0.9661 0.5949 1
S S23 1 0.0081 0.5535 0.4060 1
S S24 1 0.0193 0.0194 0.4088 1
S S25 1 0.0249 0.0495 0.9011 1
S S26 1 0.0565 0.5073 0.9062 1
S S27 1 0.1351 0.6795 0.5304 1
S S28 1 0.1468 0.1460 0.5364 1
S S29 1 0.1703 0.1677 0.0275 1
S S30 1 0.1810 0.6332 0.0302 1
S S31 1 0.2570 0.8043 0.6581 1
S S32 1 0.2665 0.2700 0.6607 1
S S33 1 0.2911 0.2919 0.1515 1
S S34 1 0.3032 0.7579 0.1562 1
S S35 1 0.3796 0.9336 0.7821 1
S S36 1 0.4119 0.3886 0.7873 1
S S37 1 0.4186 0.4186 0.2781 1
S S38 1 0.4293 0.8837 0.2808 1
S S39 1 0.5200 0.0566 0.9035 1
S S40 1 0.5317 0.5067 0.9056 1
S S41 1 0.5415 0.5418 0.4014 1
S S42 1 0.5530 0.0079 0.4061 1
S S43 1 0.6339 0.1799 0.0308 1
S S44 1 0.6460 0.6459 0.0356 1
S S45 1 0.6679 0.6689 0.5281 1
S S46 1 0.6787 0.1347 0.5307 1
S S47 1 0.7586 0.3035 0.1560 1
S S48 1 0.7698 0.7690 0.1588 1
S S49 1 0.7930 0.7936 0.6510 1
S S50 1 0.8033 0.2586 0.6572 1
S S51 1 0.8841 0.4295 0.2807 1
S S52 1 0.8960 0.8957 0.2858 1
S S53 1 0.9024 0.9326 0.7822 1
S S54 1 0.9176 0.3811 0.7852 1
] | 1.215 | 0.001 | 0.3515 | 0.0024 |
MP | BaAl4S7 | data_[Ba2Al8S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [15.0436]
_cell_length_b [6.3023]
_cell_length_c [5.9585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [BaAl4S7]
_chemical_formula_sum '[Ba2 Al8 S14]'
_cell_volume [564.9228]
_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 0.6469 0.9799 1
Al Al1 4 0.1195 0.1700 0.5893 1
Al Al2 4 0.2475 0.6838 0.5716 1
S S3 4 0.1163 0.8270 0.4866 1
S S4 4 0.1197 0.1968 0.9668 1
S S5 4 0.2484 0.3322 0.4614 1
S S6 2 0.0000 0.3543 0.4756 1
] | 3.157 | 0.0 | 0.5604 | 0.0 |
MP | BaRe2C3N6O11 | data_[Ba4Re8C12N24O44]
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
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.2017]
_cell_length_b [7.8264]
_cell_length_c [15.4063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7252]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaRe2C3N6O11]
_chemical_formula_sum '[Ba4 Re8 C12 N24 O44]'
_cell_volume [1829.0873]
_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 0.1337 0.6550 0.9061 1
Re Re1 4 0.0139 0.6324 0.6320 1
Re Re2 4 0.3651 0.5646 0.4126 1
C C3 4 0.1319 0.1145 0.6203 1
C C4 4 0.3351 0.0131 0.2336 1
C C5 4 0.3459 0.5222 0.0469 1
N N6 4 0.1841 0.1426 0.6958 1
N N7 4 0.1991 0.2331 0.6252 1
N N8 4 0.2829 0.6273 0.7198 1
N N9 4 0.3926 0.1194 0.2205 1
N N10 4 0.4113 0.0847 0.5217 1
N N11 4 0.4215 0.0075 0.5986 1
O O12 4 0.0200 0.5820 0.3670 1
O O13 4 0.0705 0.6754 0.7325 1
O O14 4 0.0719 0.0421 0.5800 1
O O15 4 0.0771 0.2311 0.3837 1
O O16 4 0.0850 0.6592 0.5476 1
O O17 4 0.2522 0.6204 0.3843 1
O O18 4 0.2643 0.5203 0.7932 1
O O19 4 0.2736 0.5877 0.0343 1
O O20 4 0.3763 0.5102 0.5229 1
O O21 4 0.3962 0.1069 0.8494 1
O O22 4 0.4306 0.7426 0.3944 1
] | 0.629 | 0.698 | 0.2378 | 0.3661 |
MP | HoTaO4 | data_[Ho4Ta4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.0206]
_cell_length_b [11.0343]
_cell_length_c [5.0910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.7488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HoTaO4]
_chemical_formula_sum '[Ho4 Ta4 O16]'
_cell_volume [298.7820]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.3685 0.7500 1
Ta Ta1 4 0.0000 0.1018 0.2500 1
O O2 8 0.1580 0.2097 0.1591 1
O O3 8 0.2450 0.9684 0.2140 1
] | 4.051 | 0.004 | 0.6209 | 0.0073 |
MP | C2S(OF)4 | data_[C8S4O16F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3055]
_cell_length_b [6.6355]
_cell_length_c [9.1744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2243]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [C2S(OF)4]
_chemical_formula_sum '[C8 S4 O16 F16]'
_cell_volume [664.0824]
_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
[
C C0 4 0.1624 0.1193 0.2414 1
C C1 4 0.4302 0.7271 0.3384 1
S S2 4 0.2269 0.6162 0.6747 1
O O3 4 0.1465 0.7188 0.1775 1
O O4 4 0.2698 0.5652 0.5461 1
O O5 4 0.3459 0.6232 0.8291 1
O O6 4 0.4310 0.5943 0.2507 1
F F7 4 0.0586 0.1618 0.1344 1
F F8 4 0.1367 0.0852 0.3738 1
F F9 4 0.2421 0.2288 0.7539 1
F F10 4 0.4845 0.2450 0.5311 1
] | 6.179 | 0.211 | 0.7265 | 0.1623 |
MP | NaCa9Mg(PO4)7 | data_[Na6Ca54Mg6P42O168]
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
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [10.4408]
_cell_length_b [10.4408]
_cell_length_c [37.4137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [NaCa9Mg(PO4)7]
_chemical_formula_sum '[Na6 Ca54 Mg6 P42 O168]'
_cell_volume [3532.0889]
_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 0.1863 1
Ca Ca1 18 0.0608 0.5242 0.5988 1
Ca Ca2 18 0.0657 0.5211 0.4913 1
Ca Ca3 18 0.1757 0.3835 0.2305 1
Mg Mg4 6 0.0000 0.0000 0.0001 1
P P5 18 0.0214 0.4920 0.8010 1
P P6 18 0.1509 0.8066 0.5305 1
P P7 6 0.0000 0.0000 0.2652 1
O O8 18 0.0022 0.1418 0.2513 1
O O9 18 0.0150 0.2425 0.6199 1
O O10 18 0.0210 0.2903 0.3762 1
O O11 18 0.0567 0.3880 0.7781 1
O O12 18 0.0765 0.1743 0.0373 1
O O13 18 0.0766 0.5867 0.3394 1
O O14 18 0.1205 0.4215 0.5503 1
O O15 18 0.1812 0.3797 0.9902 1
O O16 18 0.1814 0.0869 0.4654 1
O O17 6 0.0000 0.0000 0.3065 1
] | 5.172 | 0.0 | 0.6816 | 0.0 |
MP | InSi2As(H3C)8 | data_[In2Si4As2H48C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Si 1.9000 1.1000 0.5400
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.5455]
_cell_length_b [9.8140]
_cell_length_c [10.0970]
_cell_angle_alpha [77.8662]
_cell_angle_beta [81.4193]
_cell_angle_gamma [65.5280]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [InSi2As(H3C)8]
_chemical_formula_sum '[In2 Si4 As2 H48 C16]'
_cell_volume [839.6226]
_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 0.4542 0.3453 0.4280 1
Si Si1 2 0.2506 0.8183 0.2536 1
Si Si2 2 0.3127 0.3789 0.8433 1
As As3 2 0.4857 0.6169 0.3263 1
H H4 2 0.0135 0.0912 0.6330 1
H H5 2 0.0471 0.5690 0.8846 1
H H6 2 0.0778 0.8816 0.0695 1
H H7 2 0.0828 0.7092 0.4134 1
H H8 2 0.1035 0.5877 0.7082 1
H H9 2 0.1266 0.8329 0.4900 1
H H10 2 0.1325 0.4764 0.4686 1
H H11 2 0.1575 0.2214 0.9075 1
H H12 2 0.1604 0.0992 0.1961 1
H H13 2 0.1741 0.6618 0.8178 1
H H14 2 0.1780 0.6816 0.1100 1
H H15 2 0.1859 0.3864 0.3220 1
H H16 2 0.1965 0.2756 0.4871 1
H H17 2 0.2137 0.2351 0.7307 1
H H18 2 0.2471 0.8566 0.6429 1
H H19 2 0.2727 0.7932 0.0067 1
H H20 2 0.2783 0.3501 0.0950 1
H H21 2 0.3052 0.0253 0.3144 1
H H22 2 0.3484 0.1093 0.8498 1
H H23 2 0.3579 0.0115 0.1396 1
H H24 2 0.3693 0.9572 0.5859 1
H H25 2 0.3795 0.8512 0.7532 1
H H26 2 0.4089 0.4397 0.0334 1
H H27 2 0.4714 0.2403 0.0439 1
C C28 2 0.0980 0.8168 0.3946 1
C C29 2 0.1441 0.5673 0.8096 1
C C30 2 0.1906 0.7903 0.0948 1
C C31 2 0.2130 0.3755 0.4267 1
C C32 2 0.2530 0.2214 0.8314 1
C C33 2 0.2713 0.0056 0.2231 1
C C34 2 0.3625 0.8532 0.6475 1
C C35 2 0.3745 0.3500 0.0196 1
] | 3.528 | 0.073 | 0.5871 | 0.0729 |
MP | BaVCdP2O9 | data_[Ba8V8Cd8P16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.9438]
_cell_length_b [9.0393]
_cell_length_c [19.7494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [BaVCdP2O9]
_chemical_formula_sum '[Ba8 V8 Cd8 P16 O72]'
_cell_volume [1596.6578]
_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 0.1807 0.5181 0.9180 1
V V1 8 0.0008 0.1450 0.2255 1
Cd Cd2 8 0.1789 0.6232 0.5899 1
P P3 8 0.0578 0.2089 0.0233 1
P P4 8 0.2475 0.6072 0.7463 1
O O5 8 0.0128 0.1409 0.3076 1
O O6 8 0.0448 0.1953 0.9441 1
O O7 8 0.0901 0.6700 0.4410 1
O O8 8 0.0967 0.1248 0.5394 1
O O9 8 0.1477 0.5150 0.6965 1
O O10 8 0.1492 0.6972 0.7959 1
O O11 8 0.1590 0.2060 0.6985 1
O O12 8 0.1594 0.0053 0.7928 1
O O13 8 0.1940 0.1148 0.0470 1
] | 2.453 | 0.014 | 0.5012 | 0.0199 |
MP | CsPuP2S7 | data_[Cs4Pu4P8S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pu 1.2800 1.7500 0.9675
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2816]
_cell_length_b [12.7625]
_cell_length_c [9.1420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2554]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsPuP2S7]
_chemical_formula_sum '[Cs4 Pu4 P8 S28]'
_cell_volume [1199.3194]
_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 0.1018 0.6975 0.1340 1
Pu Pu1 4 0.3652 0.1410 0.6057 1
P P2 4 0.2398 0.1060 0.9756 1
P P3 4 0.3235 0.5333 0.8004 1
S S4 4 0.1478 0.0632 0.7862 1
S S5 4 0.1547 0.2090 0.1114 1
S S6 4 0.1820 0.0293 0.4258 1
S S7 4 0.2637 0.5470 0.5745 1
S S8 4 0.3600 0.6862 0.8524 1
S S9 4 0.4150 0.1718 0.9226 1
S S10 4 0.4862 0.0569 0.3248 1
] | 0.151 | 0.0 | 0.0879 | 0.0 |
MP | Au2O3 | data_[Au16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [10.6622]
_cell_length_b [13.0453]
_cell_length_c [4.0558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Au2O3]
_chemical_formula_sum '[Au16 O24]'
_cell_volume [564.1324]
_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
[
Au Au0 16 0.1161 0.2958 0.0040 1
O O1 16 0.0173 0.1679 0.8697 1
O O2 8 0.0000 0.0000 0.4454 1
] | 0.869 | 0.0 | 0.29 | 0.0 |
MP | Na2CrF4 | data_[Na4Cr2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.3990]
_cell_length_b [9.7023]
_cell_length_c [5.7455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0412]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2CrF4]
_chemical_formula_sum '[Na4 Cr2 F8]'
_cell_volume [189.3582]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.4840 0.1811 0.5776 1
Cr Cr1 2 0.0000 0.0000 0.0000 1
F F2 4 0.0096 0.6941 0.6304 1
F F3 4 0.4333 0.0473 0.2414 1
] | 1.108 | 0.012 | 0.3338 | 0.0176 |
MP | FeCoPO4F | data_[Fe8Co8P8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.1314]
_cell_length_b [6.5063]
_cell_length_c [9.9378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3846]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [FeCoPO4F]
_chemical_formula_sum '[Fe8 Co8 P8 O32 F8]'
_cell_volume [746.9783]
_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
[
Fe Fe0 4 0.1871 0.3932 0.9979 1
Fe Fe1 4 0.2906 0.2082 0.3540 1
Co Co2 4 0.0027 0.1050 0.7200 1
Co Co3 4 0.4125 0.2389 0.8723 1
P P4 4 0.0249 0.4035 0.1675 1
P P5 4 0.1768 0.0981 0.5549 1
O O6 4 0.0408 0.4118 0.7754 1
O O7 4 0.0654 0.1514 0.5628 1
O O8 4 0.1433 0.3546 0.1719 1
O O9 4 0.1547 0.0786 0.9390 1
O O10 4 0.2206 0.2847 0.4969 1
O O11 4 0.2739 0.0407 0.7180 1
O O12 4 0.4340 0.0443 0.5009 1
O O13 4 0.4848 0.2851 0.7247 1
F F14 4 0.3440 0.3597 0.0099 1
F F15 4 0.3791 0.4180 0.3005 1
] | 2.434 | 0.015 | 0.4994 | 0.021 |
MP | LiLaNb4O12 | data_[Li6La6Nb24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [17.9020]
_cell_length_b [7.9648]
_cell_length_c [11.3045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiLaNb4O12]
_chemical_formula_sum '[Li6 La6 Nb24 O72]'
_cell_volume [1526.0974]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1664 0.0000 0.3327 1
Li Li1 2 0.1669 0.5000 0.8337 1
Li Li2 2 0.3330 0.5000 0.6665 1
La La3 2 0.1663 0.5000 0.3322 1
La La4 2 0.3339 0.0000 0.6669 1
La La5 2 0.4998 0.5000 0.0010 1
Nb Nb6 4 0.0015 0.2501 0.7488 1
Nb Nb7 4 0.1643 0.2491 0.5842 1
Nb Nb8 4 0.1679 0.2502 0.0817 1
Nb Nb9 4 0.3324 0.2476 0.9206 1
Nb Nb10 4 0.3364 0.2501 0.4138 1
Nb Nb11 4 0.4973 0.2485 0.2508 1
O O12 4 0.0779 0.2437 0.9221 1
O O13 4 0.0843 0.2478 0.1677 1
O O14 4 0.0868 0.2614 0.6739 1
O O15 4 0.0909 0.2554 0.4091 1
O O16 4 0.2427 0.2555 0.2582 1
O O17 4 0.2465 0.2613 0.9928 1
O O18 4 0.2500 0.2506 0.5010 1
O O19 4 0.2565 0.2484 0.7433 1
O O20 4 0.4090 0.2440 0.5904 1
O O21 4 0.4157 0.2528 0.8314 1
O O22 4 0.4168 0.2500 0.3332 1
O O23 4 0.4231 0.2607 0.0769 1
O O24 2 0.0063 0.0000 0.2385 1
O O25 2 0.0101 0.5000 0.2504 1
O O26 2 0.1580 0.0000 0.0862 1
O O27 2 0.1639 0.5000 0.0935 1
O O28 2 0.1721 0.5000 0.5751 1
O O29 2 0.1757 0.0000 0.5809 1
O O30 2 0.3236 0.5000 0.4208 1
O O31 2 0.3271 0.0000 0.4288 1
O O32 2 0.3356 0.0000 0.9034 1
O O33 2 0.3407 0.5000 0.9111 1
O O34 2 0.4920 0.0000 0.7508 1
O O35 2 0.4950 0.5000 0.7605 1
] | 1.323 | 0.079 | 0.3682 | 0.0775 |
MP | BaCu2GeS4 | data_[Ba3Cu6Ge3S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [6.2770]
_cell_length_b [6.2770]
_cell_length_c [15.5580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [BaCu2GeS4]
_chemical_formula_sum '[Ba3 Cu6 Ge3 S12]'
_cell_volume [530.8755]
_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
[
Ba Ba0 3 0.0000 0.5681 0.1667 1
Cu Cu1 6 0.0691 0.6457 0.4110 1
Ge Ge2 3 0.0000 0.7108 0.6667 1
S S3 6 0.0470 0.5149 0.7810 1
S S4 6 0.0953 0.3323 0.3350 1
] | 0.974 | 0.0 | 0.3101 | 0.0 |
MP | Li2Mn(CoO3)2 | data_[Li4Mn2Co4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7320]
_cell_length_b [5.9550]
_cell_length_c [6.7203]
_cell_angle_alpha [76.1358]
_cell_angle_beta [78.1684]
_cell_angle_gamma [88.7433]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Mn(CoO3)2]
_chemical_formula_sum '[Li4 Mn2 Co4 O12]'
_cell_volume [217.8865]
_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 0.1842 0.1561 0.8508 1
Li Li1 1 0.0000 0.5000 0.5000 1
Li Li2 1 0.5000 0.5000 0.5000 1
Mn Mn3 1 0.0000 0.0000 0.5000 1
Mn Mn4 1 0.5000 0.0000 0.5000 1
Co Co5 2 0.1686 0.6699 0.8350 1
Co Co6 2 0.3311 0.3413 0.1576 1
O O7 2 0.0611 0.0973 0.1909 1
O O8 2 0.0711 0.5450 0.1727 1
O O9 2 0.2473 0.2225 0.4997 1
O O10 2 0.2544 0.7833 0.4960 1
O O11 2 0.4026 0.4385 0.8428 1
O O12 2 0.4213 0.8917 0.8036 1
] | 0.823 | 0.12 | 0.2807 | 0.1067 |
MP | Zn2SnO4 | data_[Zn16Sn8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.7678]
_cell_length_b [8.7678]
_cell_length_c [8.7678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Zn2SnO4]
_chemical_formula_sum '[Zn16 Sn8 O32]'
_cell_volume [674.0136]
_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
[
Zn Zn0 16 0.1250 0.1250 0.6250 1
Sn Sn1 8 0.0000 0.0000 0.0000 1
O O2 32 0.1181 0.1181 0.3819 1
] | 0.422 | 0.116 | 0.1831 | 0.104 |
MP | TiNF | data_[Ti2N2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.0620]
_cell_length_b [3.9644]
_cell_length_c [7.8708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [TiNF]
_chemical_formula_sum '[Ti2 N2 F2]'
_cell_volume [95.5437]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.5000 0.1041 1
N N1 2 0.0000 0.0000 0.0607 1
F F2 2 0.0000 0.0000 0.7246 1
] | 0.66 | 0.023 | 0.2451 | 0.0295 |
MP | Ni(I5N3)2 | data_[Ni2I20N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7242]
_cell_length_b [16.2092]
_cell_length_c [11.8129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.3061]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ni(I5N3)2]
_chemical_formula_sum '[Ni2 I20 N12]'
_cell_volume [1273.9141]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1
I I1 4 0.0049 0.2450 0.3320 1
I I2 4 0.2661 0.5836 0.4798 1
I I3 4 0.2709 0.5165 0.0288 1
I I4 4 0.2764 0.1537 0.6133 1
I I5 4 0.3025 0.6867 0.9680 1
N N6 4 0.0319 0.5104 0.3523 1
N N7 4 0.1958 0.0838 0.0939 1
N N8 4 0.2262 0.5775 0.6254 1
] | 0.749 | 1.075 | 0.2651 | 0.4734 |
MP | K3H3S2(O4F)2 | data_[K12H12S8O32F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [18.9517]
_cell_length_b [6.5971]
_cell_length_c [10.4213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0792]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [K3H3S2(O4F)2]
_chemical_formula_sum '[K12 H12 S8 O32 F8]'
_cell_volume [1231.3665]
_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 0.1510 0.4646 0.5471 1
K K1 4 0.2483 0.9724 0.8127 1
K K2 2 0.0000 0.8671 0.0000 1
K K3 2 0.0000 0.9769 0.5000 1
H H4 4 0.0123 0.4723 0.6925 1
H H5 4 0.0795 0.4068 0.9897 1
H H6 4 0.0992 0.7107 0.2797 1
S S7 4 0.0962 0.2730 0.8396 1
S S8 4 0.1475 0.0064 0.3333 1
O O9 4 0.0507 0.3647 0.6865 1
O O10 4 0.0782 0.0521 0.8281 1
O O11 4 0.0855 0.4734 0.0831 1
O O12 4 0.1422 0.7918 0.2551 1
O O13 4 0.1526 0.0626 0.5699 1
O O14 4 0.1761 0.9076 0.4870 1
O O15 4 0.1764 0.3116 0.8559 1
O O16 4 0.2107 0.1119 0.3098 1
F F17 4 0.0440 0.6367 0.3261 1
F F18 4 0.0600 0.3018 0.1462 1
] | 0.891 | 0.614 | 0.2943 | 0.3378 |
MP | NaLi2RhF6 | data_[Na4Li8Rh4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Rh 2.2800 1.3500 0.7450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2862]
_cell_length_b [8.2862]
_cell_length_c [8.2862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaLi2RhF6]
_chemical_formula_sum '[Na4 Li8 Rh4 F24]'
_cell_volume [568.9368]
_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 0.0000 0.0000 0.5000 1
Li Li1 8 0.2500 0.2500 0.2500 1
Rh Rh2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2403 1
] | 1.917 | 0.272 | 0.4458 | 0.1948 |
MP | SiH8 | data_[Si2H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [5.5589]
_cell_length_b [5.5589]
_cell_length_c [7.6635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [SiH8]
_chemical_formula_sum '[Si2 H16]'
_cell_volume [236.8152]
_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
[
Si Si0 2 0.0000 0.0000 0.0000 1
H H1 8 0.0000 0.2180 0.8865 1
H H2 4 0.0000 0.0000 0.4511 1
H H3 4 0.0000 0.5000 0.2010 1
] | 6.98 | 0.002 | 0.7576 | 0.0042 |
MP | H29Pd3S3N9O10 | data_[H58Pd6S6N18O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
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 [P-1]
_cell_length_a [6.9337]
_cell_length_b [10.4849]
_cell_length_c [14.2268]
_cell_angle_alpha [93.1586]
_cell_angle_beta [101.1822]
_cell_angle_gamma [91.8414]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H29Pd3S3N9O10]
_chemical_formula_sum '[H58 Pd6 S6 N18 O20]'
_cell_volume [1012.1247]
_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
[
Pd Pd0 2 0.0110 0.7637 0.1656 1
H H1 2 0.0123 0.0049 0.1119 1
H H2 2 0.0130 0.4801 0.9026 1
H H3 2 0.0210 0.2737 0.6537 1
H H4 2 0.0782 0.0051 0.7878 1
H H5 2 0.0823 0.1830 0.5116 1
H H6 2 0.0880 0.8897 0.5753 1
H H7 2 0.0954 0.7337 0.8220 1
H H8 2 0.1016 0.7327 0.5412 1
H H9 2 0.1136 0.4627 0.8049 1
H H10 2 0.1323 0.8525 0.3487 1
H H11 2 0.1329 0.5393 0.2058 1
Pd Pd12 2 0.1538 0.2409 0.3449 1
H H13 2 0.1616 0.9950 0.2174 1
H H14 2 0.1719 0.6494 0.7346 1
H H15 2 0.2089 0.8072 0.7467 1
H H16 2 0.2122 0.7068 0.3322 1
H H17 2 0.2589 0.2929 0.1779 1
H H18 2 0.2685 0.5057 0.5366 1
H H19 2 0.3202 0.5684 0.4457 1
H H20 2 0.3375 0.6436 0.0360 1
H H21 2 0.3472 0.8773 0.0393 1
H H22 2 0.3832 0.2135 0.5105 1
H H23 2 0.4104 0.1072 0.9602 1
H H24 2 0.4138 0.3636 0.2694 1
H H25 2 0.4221 0.3700 0.9639 1
H H26 2 0.4237 0.2063 0.2437 1
H H27 2 0.4504 0.1178 0.4252 1
Pd Pd28 2 0.4581 0.2291 0.8073 1
H H29 2 0.4675 0.5366 0.1027 1
H H30 2 0.4807 0.7236 0.5584 1
H H31 2 0.4888 0.9904 0.1128 1
S S32 2 0.0720 0.2422 0.9967 1
S S33 2 0.3945 0.0572 0.6949 1
S S34 2 0.4130 0.3869 0.6997 1
N N35 2 0.0035 0.5652 0.1642 1
N N36 2 0.0086 0.8043 0.5530 1
N N37 2 0.0283 0.9633 0.1766 1
N N38 2 0.0923 0.7632 0.3175 1
N N39 2 0.1082 0.7334 0.7507 1
N N40 2 0.3302 0.2806 0.2470 1
N N41 2 0.4076 0.2087 0.4416 1
N N42 2 0.4713 0.6260 0.0777 1
N N43 2 0.4834 0.8995 0.0815 1
O O44 2 0.1132 0.7543 0.9621 1
O O45 2 0.1824 0.1262 0.0274 1
O O46 2 0.1952 0.0571 0.6311 1
O O47 2 0.1979 0.3612 0.0342 1
O O48 2 0.2740 0.3525 0.6067 1
O O49 2 0.2773 0.5882 0.5067 1
O O50 2 0.3375 0.5005 0.7499 1
O O51 2 0.3881 0.5716 0.3206 1
O O52 2 0.4007 0.9377 0.7518 1
O O53 2 0.4483 0.9478 0.3636 1
] | 2.183 | 0.038 | 0.4747 | 0.0438 |
MP | Ba2CoSe2(ClO3)2 | data_[Ba4Co2Se4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.8855]
_cell_length_b [12.9309]
_cell_length_c [5.4454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Ba2CoSe2(ClO3)2]
_chemical_formula_sum '[Ba4 Co2 Se4 Cl4 O12]'
_cell_volume [484.8344]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2023 0.7687 0.0000 1
Co Co1 2 0.0000 0.0000 0.5000 1
Se Se2 4 0.2460 0.5728 0.5000 1
Cl Cl3 4 0.1818 0.3973 0.0000 1
O O4 8 0.1002 0.1083 0.2419 1
O O5 4 0.0883 0.6744 0.5000 1
] | 1.448 | 0.0 | 0.3864 | 0.0 |
MP | Cs2As2OF10 | data_[Cs4As4O2F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7052]
_cell_length_b [10.9270]
_cell_length_c [9.3913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2871]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cs2As2OF10]
_chemical_formula_sum '[Cs4 As4 O2 F20]'
_cell_volume [564.7446]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1759 0.0157 0.7527 1
As As1 2 0.2749 0.2500 0.1136 1
As As2 2 0.4944 0.2500 0.4774 1
O O3 2 0.4927 0.7500 0.7136 1
F F4 4 0.2672 0.0849 0.1064 1
F F5 4 0.2683 0.1332 0.4514 1
F F6 4 0.2729 0.6357 0.4834 1
F F7 2 0.0213 0.2500 0.1897 1
F F8 2 0.0647 0.2500 0.9337 1
F F9 2 0.4881 0.7500 0.9768 1
F F10 2 0.4989 0.7500 0.3309 1
] | 3.947 | 0.005 | 0.6145 | 0.0088 |
MP | K3SmN6 | data_[K6Sm2N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4635]
_cell_length_b [12.5871]
_cell_length_c [6.2522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5928]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3SmN6]
_chemical_formula_sum '[K6 Sm2 N12]'
_cell_volume [542.2798]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.1953 0.5000 1
K K1 2 0.0000 0.5000 0.5000 1
Sm Sm2 2 0.0000 0.0000 0.0000 1
N N3 8 0.2058 0.1330 0.2309 1
N N4 4 0.1850 0.0000 0.7638 1
] | 0.001 | 1.744 | 0.0017 | 0.6135 |
MP | Ho2CdS4 | data_[Ho4Cd2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [5.4990]
_cell_length_b [5.4990]
_cell_length_c [11.0063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Ho2CdS4]
_chemical_formula_sum '[Ho4 Cd2 S8]'
_cell_volume [332.8216]
_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
[
Ho Ho0 2 0.0000 0.0000 0.0000 1
Ho Ho1 2 0.0000 0.5000 0.7500 1
Cd Cd2 2 0.0000 0.0000 0.5000 1
S S3 4 0.0000 0.0000 0.2437 1
S S4 4 0.0000 0.5000 0.5039 1
] | 0.656 | 0.13 | 0.2442 | 0.1133 |
MP | HS9N | data_[H4S36N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.2727]
_cell_length_b [15.1913]
_cell_length_c [5.5820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HS9N]
_chemical_formula_sum '[H4 S36 N4]'
_cell_volume [1210.2919]
_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 0.1498 0.2500 0.3312 1
S S1 8 0.0221 0.1416 0.6479 1
S S2 8 0.1029 0.0654 0.8693 1
S S3 8 0.2343 0.6511 0.7205 1
S S4 8 0.2397 0.1142 0.8715 1
S S5 4 0.0366 0.7500 0.1797 1
N N6 4 0.2186 0.2500 0.2790 1
] | 2.353 | 0.12 | 0.4917 | 0.1067 |
MP | LiTi2V3O10 | data_[Li1Ti2V3O10]
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
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1060]
_cell_length_b [5.1460]
_cell_length_c [7.8156]
_cell_angle_alpha [74.4269]
_cell_angle_beta [76.1211]
_cell_angle_gamma [79.2330]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiTi2V3O10]
_chemical_formula_sum '[Li1 Ti2 V3 O10]'
_cell_volume [190.3883]
_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 0.4976 0.3003 0.5460 1
Ti Ti1 1 0.0211 0.0894 0.3243 1
Ti Ti2 1 0.0376 0.8730 0.6865 1
V V3 1 0.4911 0.9931 0.0031 1
V V4 1 0.9709 0.3073 0.8903 1
V V5 1 0.9798 0.6676 0.1309 1
O O6 1 0.1922 0.5209 0.6901 1
O O7 1 0.1970 0.3275 0.0645 1
O O8 1 0.2218 0.9645 0.8615 1
O O9 1 0.2405 0.0903 0.4794 1
O O10 1 0.2456 0.7954 0.2184 1
O O11 1 0.7390 0.2056 0.7864 1
O O12 1 0.7787 0.0363 0.1288 1
O O13 1 0.7917 0.6712 0.9352 1
O O14 1 0.7964 0.9204 0.5266 1
O O15 1 0.8064 0.4588 0.3225 1
] | 1.455 | 0.083 | 0.3874 | 0.0805 |
MP | LaNd3(GaO3)4 | data_[La1Nd3Ga4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.4859]
_cell_length_b [7.8234]
_cell_length_c [5.5986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0665]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [LaNd3(GaO3)4]
_chemical_formula_sum '[La1 Nd3 Ga4 O12]'
_cell_volume [240.2859]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.4915 0.5000 0.4607 1
Nd Nd1 1 0.0110 0.5000 0.9529 1
Nd Nd2 1 0.5112 0.0000 0.5498 1
Nd Nd3 1 0.9899 0.0000 0.0471 1
Ga Ga4 2 0.0005 0.2485 0.4992 1
Ga Ga5 2 0.4996 0.2490 0.0022 1
O O6 2 0.2046 0.2924 0.2039 1
O O7 2 0.2899 0.2910 0.7091 1
O O8 2 0.7082 0.2039 0.2922 1
O O9 2 0.7905 0.2053 0.7913 1
O O10 1 0.0848 0.0000 0.4771 1
O O11 1 0.4165 0.0000 0.9785 1
O O12 1 0.5837 0.5000 0.0165 1
O O13 1 0.9247 0.5000 0.5217 1
] | 3.483 | 0.038 | 0.584 | 0.0438 |
MP | CaMg2H24(ClO2)6 | data_[Ca3Mg6H72Cl18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
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 [R-3]
_cell_length_a [10.2531]
_cell_length_b [10.2531]
_cell_length_c [17.7717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaMg2H24(ClO2)6]
_chemical_formula_sum '[Ca3 Mg6 H72 Cl18 O36]'
_cell_volume [1617.9572]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 3 0.0000 0.0000 0.0000 1
Mg Mg1 6 0.0000 0.0000 0.3227 1
H H2 18 0.0114 0.7917 0.5825 1
H H3 18 0.0402 0.1853 0.7960 1
H H4 18 0.0571 0.5700 0.4083 1
H H5 18 0.0802 0.8433 0.4182 1
Cl Cl6 18 0.0685 0.8189 0.0946 1
O O7 18 0.0605 0.1874 0.3915 1
O O8 18 0.0756 0.1900 0.7439 1
] | 4.981 | 0.012 | 0.6722 | 0.0176 |
MP | CeP5O14 | data_[Ce4P20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9420]
_cell_length_b [9.2557]
_cell_length_c [13.1790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4252]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeP5O14]
_chemical_formula_sum '[Ce4 P20 O56]'
_cell_volume [1090.7326]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.2230 0.6880 0.5011 1
P P1 4 0.0072 0.0051 0.2053 1
P P2 4 0.1862 0.2475 0.9998 1
P P3 4 0.2558 0.0472 0.6639 1
P P4 4 0.2722 0.0503 0.3372 1
P P5 4 0.4941 0.5019 0.3236 1
O O6 4 0.0335 0.1876 0.4948 1
O O7 4 0.0836 0.6163 0.3486 1
O O8 4 0.0870 0.6136 0.6521 1
O O9 4 0.0946 0.0725 0.7086 1
O O10 4 0.1258 0.0941 0.2759 1
O O11 4 0.2126 0.0890 0.9991 1
O O12 4 0.2703 0.5937 0.8851 1
O O13 4 0.2779 0.1886 0.5985 1
O O14 4 0.2784 0.5912 0.1104 1
O O15 4 0.2922 0.1836 0.4108 1
O O16 4 0.3690 0.0805 0.7531 1
O O17 4 0.4065 0.0816 0.2636 1
O O18 4 0.4174 0.6139 0.6257 1
O O19 4 0.4205 0.6197 0.3818 1
] | 0.173 | 0.005 | 0.0972 | 0.0088 |
MP | Tl2Mo7O22 | data_[Tl8Mo28O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.0059]
_cell_length_b [5.6540]
_cell_length_c [19.0204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7708]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl2Mo7O22]
_chemical_formula_sum '[Tl8 Mo28 O88]'
_cell_volume [1940.9796]
_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 0.1445 0.2920 0.6672 1
Mo Mo1 8 0.0317 0.2487 0.4073 1
Mo Mo2 8 0.1662 0.1410 0.3624 1
Mo Mo3 8 0.1837 0.1937 0.0256 1
Mo Mo4 4 0.0000 0.3893 0.7500 1
O O5 8 0.0218 0.4882 0.6654 1
O O6 8 0.0292 0.2849 0.4963 1
O O7 8 0.0312 0.0238 0.1409 1
O O8 8 0.0755 0.2969 0.3210 1
O O9 8 0.0759 0.1984 0.8024 1
O O10 8 0.1232 0.4259 0.9735 1
O O11 8 0.1276 0.0701 0.4546 1
O O12 8 0.1759 0.1609 0.1114 1
O O13 8 0.1796 0.0927 0.2809 1
O O14 8 0.2227 0.1360 0.9332 1
O O15 8 0.2296 0.3701 0.4158 1
] | 2.792 | 0.016 | 0.5313 | 0.0221 |
MP | Cs3Bi7Se12 | data_[Cs6Bi14Se24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [27.7849]
_cell_length_b [4.2842]
_cell_length_c [13.4175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cs3Bi7Se12]
_chemical_formula_sum '[Cs6 Bi14 Se24]'
_cell_volume [1526.4589]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.1345 0.5000 0.8678 1
Cs Cs1 2 0.3621 0.0000 0.1206 1
Cs Cs2 2 0.4731 0.5000 0.4271 1
Bi Bi3 2 0.0881 0.0000 0.2582 1
Bi Bi4 2 0.1808 0.5000 0.5209 1
Bi Bi5 2 0.2218 0.5000 0.2133 1
Bi Bi6 2 0.2772 0.0000 0.7849 1
Bi Bi7 2 0.3193 0.0000 0.4790 1
Bi Bi8 2 0.4136 0.5000 0.7411 1
Bi Bi9 2 0.4997 0.0000 0.9986 1
Se Se10 2 0.0176 0.0000 0.8580 1
Se Se11 2 0.0764 0.5000 0.4072 1
Se Se12 2 0.1079 0.5000 0.1239 1
Se Se13 2 0.1722 0.0000 0.6669 1
Se Se14 2 0.2014 0.0000 0.3790 1
Se Se15 2 0.2297 0.0000 0.0827 1
Se Se16 2 0.2700 0.5000 0.9168 1
Se Se17 2 0.2986 0.5000 0.6205 1
Se Se18 2 0.3300 0.5000 0.3335 1
Se Se19 2 0.3939 0.0000 0.8756 1
Se Se20 2 0.4234 0.0000 0.5913 1
Se Se21 2 0.4819 0.5000 0.1421 1
] | 0.61 | 0.004 | 0.2332 | 0.0073 |
MP | Sr5(GeN3)2 | data_[Sr20Ge8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.4916]
_cell_length_b [6.5832]
_cell_length_c [13.6740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr5(GeN3)2]
_chemical_formula_sum '[Sr20 Ge8 N24]'
_cell_volume [929.6862]
_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 0.0602 0.2636 0.4974 1
Sr Sr1 8 0.1549 0.0875 0.2153 1
Sr Sr2 4 0.0000 0.3804 0.7500 1
Ge Ge3 8 0.2229 0.1259 0.9234 1
N N4 8 0.0562 0.0402 0.8723 1
N N5 8 0.1484 0.4573 0.1486 1
N N6 8 0.2192 0.4291 0.9366 1
] | 1.353 | 0.0 | 0.3727 | 0.0 |
MP | Sr3MoO6 | data_[Sr12Mo4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5906]
_cell_length_b [8.5906]
_cell_length_c [8.5906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr3MoO6]
_chemical_formula_sum '[Sr12 Mo4 O24]'
_cell_volume [633.9673]
_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 0.2500 0.2500 0.2500 1
Sr Sr1 4 0.0000 0.0000 0.5000 1
Mo Mo2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2256 1
] | 2.284 | 0.11 | 0.4849 | 0.0999 |
MP | LiTaS2 | data_[Li2Ta2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3612]
_cell_length_b [3.3612]
_cell_length_c [12.9469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [LiTaS2]
_chemical_formula_sum '[Li2 Ta2 S4]'
_cell_volume [126.6726]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Ta Ta1 2 0.0000 0.0000 0.2500 1
S S2 4 0.3333 0.6667 0.1279 1
] | 0.854 | 0.0 | 0.287 | 0.0 |
MP | Li3Cr2P5O16 | data_[Li6Cr4P10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.1374]
_cell_length_b [7.0952]
_cell_length_c [17.7851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7561]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li3Cr2P5O16]
_chemical_formula_sum '[Li6 Cr4 P10 O32]'
_cell_volume [647.9752]
_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 0.2645 0.3285 0.0371 1
Li Li1 2 0.5000 0.0239 0.7500 1
Cr Cr2 4 0.2612 0.1674 0.5875 1
P P3 4 0.2202 0.1305 0.4081 1
P P4 4 0.2723 0.4667 0.8762 1
P P5 2 0.0000 0.2461 0.7500 1
O O6 4 0.0661 0.0920 0.0739 1
O O7 4 0.0999 0.3930 0.9364 1
O O8 4 0.1735 0.1367 0.6989 1
O O9 4 0.1943 0.3827 0.7947 1
O O10 4 0.2112 0.3194 0.3543 1
O O11 4 0.3562 0.0137 0.8604 1
O O12 4 0.3785 0.1941 0.4791 1
O O13 4 0.4365 0.4405 0.6094 1
] | 2.839 | 0.037 | 0.5352 | 0.0429 |
MP | Gd(C2N3)3 | data_[Gd4C24N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.8240]
_cell_length_b [11.5875]
_cell_length_c [10.2952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Gd(C2N3)3]
_chemical_formula_sum '[Gd4 C24 N36]'
_cell_volume [933.3669]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0000 0.2854 0.2500 1
C C1 16 0.1438 0.1474 0.5521 1
C C2 8 0.1422 0.4159 0.7500 1
N N3 16 0.2209 0.3618 0.1009 1
N N4 8 0.0000 0.1592 0.0101 1
N N5 8 0.2259 0.1331 0.2500 1
N N6 4 0.0000 0.4748 0.7500 1
] | 2.022 | 0.03 | 0.4576 | 0.0364 |
MP | Lu2MgS4 | data_[Lu8Mg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0923]
_cell_length_b [8.1938]
_cell_length_c [12.9139]
_cell_angle_alpha [99.2441]
_cell_angle_beta [95.4016]
_cell_angle_gamma [90.0108]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Lu2MgS4]
_chemical_formula_sum '[Lu8 Mg4 S16]'
_cell_volume [737.3368]
_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
[
Lu Lu0 2 0.1362 0.7002 0.3033 1
Lu Lu1 2 0.2419 0.8736 0.9996 1
Lu Lu2 2 0.3675 0.0445 0.6952 1
Lu Lu3 2 0.3680 0.5544 0.6979 1
Mg Mg4 2 0.1332 0.2001 0.2998 1
Mg Mg5 2 0.2491 0.3764 0.0027 1
S S6 2 0.0981 0.6486 0.1046 1
S S7 2 0.1045 0.1536 0.1076 1
S S8 2 0.1768 0.7814 0.6268 1
S S9 2 0.1895 0.2817 0.6252 1
S S10 2 0.3070 0.9754 0.3728 1
S S11 2 0.3081 0.4608 0.3722 1
S S12 2 0.3980 0.1000 0.8947 1
S S13 2 0.4008 0.5961 0.8966 1
] | 2.717 | 0.2 | 0.5249 | 0.156 |
MP | AlCuO3 | data_[Al6Cu6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.9343]
_cell_length_b [4.9343]
_cell_length_c [13.3631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [AlCuO3]
_chemical_formula_sum '[Al6 Cu6 O18]'
_cell_volume [281.7635]
_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
[
Al Al0 6 0.0000 0.0000 0.3500 1
Cu Cu1 6 0.0000 0.0000 0.1487 1
O O2 18 0.0091 0.6998 0.2545 1
] | 0.135 | 0.109 | 0.0808 | 0.0992 |
MP | C | data_[C80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.5712]
_cell_length_b [9.1905]
_cell_length_c [23.5460]
_cell_angle_alpha [97.8929]
_cell_angle_beta [96.7507]
_cell_angle_gamma [104.9755]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C]
_chemical_formula_sum '[C80]'
_cell_volume [1547.5694]
_cell_formula_units_Z [80]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 1 0.0126 0.8509 0.8712 1
C C1 1 0.0381 0.7272 0.7012 1
C C2 1 0.0610 0.0609 0.1405 1
C C3 1 0.0944 0.1507 0.1954 1
C C4 1 0.1205 0.5795 0.5857 1
C C5 1 0.1433 0.9162 0.9227 1
C C6 1 0.1572 0.3978 0.3987 1
C C7 1 0.1810 0.8136 0.8776 1
C C8 1 0.1984 0.5489 0.0479 1
C C9 1 0.2004 0.6922 0.6946 1
C C10 1 0.2022 0.6289 0.6371 1
C C11 1 0.2166 0.5922 0.1018 1
C C12 1 0.2477 0.1822 0.2404 1
C C13 1 0.2734 0.0396 0.9623 1
C C14 1 0.2744 0.4934 0.0049 1
C C15 1 0.2761 0.2981 0.3915 1
C C16 1 0.3028 0.2569 0.6186 1
C C17 1 0.3087 0.1800 0.5643 1
C C18 1 0.3119 0.5365 0.3985 1
C C19 1 0.3137 0.7179 0.7495 1
C C20 1 0.3173 0.1767 0.5032 1
C C21 1 0.3369 0.6318 0.1554 1
C C22 1 0.3411 0.6967 0.2140 1
C C23 1 0.3450 0.2270 0.2888 1
C C24 1 0.3481 0.6747 0.3867 1
C C25 1 0.3567 0.7618 0.8025 1
C C26 1 0.3594 0.8305 0.8601 1
C C27 1 0.3701 0.2847 0.6705 1
C C28 1 0.3932 0.2808 0.3474 1
C C29 1 0.3969 0.0772 0.5460 1
C C30 1 0.4139 0.7461 0.2653 1
C C31 1 0.4166 0.0125 0.9397 1
C C32 1 0.4336 0.4808 0.9978 1
C C33 1 0.4375 0.4146 0.3888 1
C C34 1 0.4381 0.1371 0.4726 1
C C35 1 0.4619 0.3633 0.7795 1
C C36 1 0.4839 0.3007 0.7242 1
C C37 1 0.4935 0.9487 0.8998 1
C C38 1 0.5041 0.6060 0.1508 1
C C39 1 0.5074 0.7720 0.3766 1
C C40 1 0.5078 0.3898 0.8334 1
C C41 1 0.5388 0.8056 0.3175 1
C C42 1 0.5588 0.0387 0.5318 1
C C43 1 0.5689 0.0523 0.1099 1
C C44 1 0.5772 0.4854 0.0370 1
C C45 1 0.5921 0.0874 0.4771 1
C C46 1 0.6071 0.1454 0.1570 1
C C47 1 0.6137 0.3689 0.8792 1
C C48 1 0.6236 0.9688 0.0682 1
C C49 1 0.6333 0.2341 0.7206 1
C C50 1 0.6678 0.5197 0.0875 1
C C51 1 0.6695 0.0304 0.5831 1
C C52 1 0.6758 0.5846 0.1457 1
C C53 1 0.6787 0.8185 0.4159 1
C C54 1 0.7177 0.0588 0.6364 1
C C55 1 0.7234 0.8577 0.3109 1
C C56 1 0.7278 0.1431 0.6906 1
C C57 1 0.7412 0.6251 0.6045 1
C C58 1 0.7539 0.3213 0.8908 1
C C59 1 0.7553 0.2067 0.2003 1
C C60 1 0.7605 0.6974 0.6555 1
C C61 1 0.7816 0.9472 0.0667 1
C C62 1 0.7866 0.1947 0.7502 1
C C63 1 0.7966 0.5671 0.5574 1
C C64 1 0.8133 0.6505 0.1940 1
C C65 1 0.8423 0.8510 0.4058 1
C C66 1 0.8455 0.2525 0.8560 1
C C67 1 0.8531 0.8092 0.7670 1
C C68 1 0.8558 0.2628 0.2560 1
C C69 1 0.8711 0.7515 0.7103 1
C C70 1 0.8726 0.3153 0.3155 1
C C71 1 0.8733 0.2083 0.8057 1
C C72 1 0.8793 0.8190 0.2923 1
C C73 1 0.8850 0.8692 0.3513 1
C C74 1 0.8865 0.7245 0.2429 1
C C75 1 0.9006 0.8492 0.8200 1
C C76 1 0.9463 0.2055 0.2130 1
C C77 1 0.9524 0.5402 0.5548 1
C C78 1 0.9550 0.9922 0.0943 1
C C79 1 0.9962 0.3588 0.3589 1
] | 0.08 | 1.41 | 0.0543 | 0.5495 |
MP | CsBrO3 | data_[Cs3Br3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.6322]
_cell_length_b [6.6322]
_cell_length_c [8.6479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CsBrO3]
_chemical_formula_sum '[Cs3 Br3 O9]'
_cell_volume [329.4188]
_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
[
Cs Cs0 3 0.0000 0.0000 0.9983 1
Br Br1 3 0.0000 0.0000 0.4667 1
O O2 9 0.0639 0.5320 0.0547 1
] | 4.168 | 0.0 | 0.6279 | 0.0 |
MP | K3AlH6 | data_[K6Al2H12]
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
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0149]
_cell_length_b [6.0742]
_cell_length_c [10.4106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3AlH6]
_chemical_formula_sum '[K6 Al2 H12]'
_cell_volume [313.1135]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2426 0.0304 0.7491 1
K K1 2 0.5000 0.0000 0.5000 1
Al Al2 2 0.0000 0.0000 0.0000 1
H H3 4 0.1268 0.2397 0.9621 1
H H4 4 0.2082 0.6684 0.4698 1
H H5 4 0.2634 0.0223 0.2021 1
] | 2.877 | 0.0 | 0.5383 | 0.0 |
MP | NdTlP2S7 | data_[Nd4Tl4P8S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8917]
_cell_length_b [12.5264]
_cell_length_c [9.0979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdTlP2S7]
_chemical_formula_sum '[Nd4 Tl4 P8 S28]'
_cell_volume [1127.2656]
_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 0.1437 0.6428 0.8930 1
Tl Tl1 4 0.3959 0.1889 0.3719 1
P P2 4 0.1864 0.0372 0.6972 1
P P3 4 0.2756 0.6008 0.5228 1
S S4 4 0.0200 0.5580 0.1782 1
S S5 4 0.0918 0.6665 0.5716 1
S S6 4 0.1479 0.1923 0.6468 1
S S7 4 0.2511 0.0533 0.9218 1
S S8 4 0.3358 0.5231 0.0699 1
S S9 4 0.3684 0.5562 0.7109 1
S S10 4 0.3716 0.7064 0.3898 1
] | 2.44 | 0.0 | 0.5 | 0.0 |
MP | AlS2(NCl2)2 | data_[Al4S8N8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0323]
_cell_length_b [16.6889]
_cell_length_c [8.1493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2616]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlS2(NCl2)2]
_chemical_formula_sum '[Al4 S8 N8 Cl16]'
_cell_volume [926.9360]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.3994 0.6500 0.3550 1
S S1 4 0.0300 0.0539 0.7428 1
S S2 4 0.1461 0.1021 0.4220 1
N N3 4 0.0739 0.0290 0.3020 1
N N4 4 0.1119 0.0981 0.6052 1
Cl Cl5 4 0.1712 0.7382 0.2787 1
Cl Cl6 4 0.3107 0.1979 0.0554 1
Cl Cl7 4 0.3255 0.5730 0.5435 1
Cl Cl8 4 0.3933 0.5788 0.1283 1
] | 1.046 | 0.12 | 0.3231 | 0.1067 |
MP | KMnO2 | data_[K2Mn2O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3720]
_cell_length_b [2.9463]
_cell_length_c [6.5767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8483]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KMnO2]
_chemical_formula_sum '[K2 Mn2 O4]'
_cell_volume [112.9280]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.5000 0.5000 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
O O2 4 0.1802 0.5000 0.1847 1
] | 1.976 | 0.028 | 0.4525 | 0.0345 |
MP | Al2(SO4)3 | data_[Al12S18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.1418]
_cell_length_b [8.1418]
_cell_length_c [21.6555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Al2(SO4)3]
_chemical_formula_sum '[Al12 S18 O72]'
_cell_volume [1243.1853]
_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
[
Al Al0 6 0.0000 0.0000 0.1442 1
Al Al1 6 0.0000 0.0000 0.3517 1
S S2 18 0.0017 0.2888 0.7496 1
O O3 18 0.0159 0.1916 0.0910 1
O O4 18 0.0168 0.8156 0.1928 1
O O5 18 0.0680 0.2147 0.4025 1
O O6 18 0.0694 0.2172 0.6983 1
] | 6.027 | 0.0 | 0.7202 | 0.0 |
MP | Gd5AgS8 | data_[Gd10Ag2S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.3658]
_cell_length_b [8.3658]
_cell_length_c [8.3851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Gd5AgS8]
_chemical_formula_sum '[Gd10 Ag2 S16]'
_cell_volume [586.8415]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 8 0.1334 0.2476 0.8810 1
Gd Gd1 2 0.0000 0.0000 0.5000 1
Ag Ag2 2 0.0000 0.5000 0.2500 1
S S3 8 0.0704 0.1793 0.1991 1
S S4 8 0.0745 0.3160 0.5650 1
] | 1.14 | 0.158 | 0.3392 | 0.1311 |
MP | C | data_[C30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.5210]
_cell_length_b [2.5210]
_cell_length_c [31.1068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [C]
_chemical_formula_sum '[C30]'
_cell_volume [171.2104]
_cell_formula_units_Z [30]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 6 0.0000 0.0000 0.0248 1
C C1 6 0.0000 0.0000 0.1086 1
C C2 6 0.0000 0.0000 0.1584 1
C C3 6 0.0000 0.0000 0.3748 1
C C4 6 0.0000 0.0000 0.4253 1
] | 4.569 | 0.147 | 0.6506 | 0.1243 |
MP | H15PdRuN9O11 | data_[H30Pd2Ru2N18O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
Ru 2.2000 1.3000 0.6610
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 [9.3257]
_cell_length_b [10.3590]
_cell_length_c [10.5930]
_cell_angle_alpha [100.0492]
_cell_angle_beta [114.5345]
_cell_angle_gamma [108.6812]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H15PdRuN9O11]
_chemical_formula_sum '[H30 Pd2 Ru2 N18 O22]'
_cell_volume [823.8444]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ru Ru0 2 0.0030 0.1772 0.7179 1
H H1 2 0.0159 0.1369 0.9669 1
H H2 2 0.0476 0.3020 0.5248 1
H H3 2 0.0478 0.0094 0.8797 1
H H4 2 0.0518 0.7707 0.8075 1
H H5 2 0.0829 0.8772 0.5622 1
H H6 2 0.1381 0.2864 0.2144 1
H H7 2 0.1624 0.7614 0.5220 1
H H8 2 0.1707 0.1077 0.3564 1
H H9 2 0.2112 0.4681 0.8142 1
H H10 2 0.2114 0.1750 0.9843 1
H H11 2 0.2185 0.0725 0.5128 1
H H12 2 0.2625 0.1225 0.7595 1
H H13 2 0.2746 0.4103 0.9544 1
H H14 2 0.3206 0.0469 0.4192 1
H H15 2 0.3290 0.3769 0.8250 1
Pd Pd16 1 0.5000 0.0000 0.0000 1
Pd Pd17 1 0.5000 0.5000 0.5000 1
N N18 2 0.0549 0.7834 0.4847 1
N N19 2 0.0789 0.1193 0.9109 1
N N20 2 0.1195 0.7448 0.2384 1
N N21 2 0.2035 0.0382 0.4087 1
N N22 2 0.2301 0.3823 0.8423 1
N N23 2 0.3369 0.5869 0.5188 1
N N24 2 0.4026 0.7776 0.9249 1
N N25 2 0.4339 0.5160 0.2950 1
N N26 2 0.4358 0.9891 0.1627 1
O O27 2 0.0417 0.2000 0.2031 1
O O28 2 0.1457 0.0896 0.6744 1
O O29 2 0.1859 0.6853 0.1939 1
O O30 2 0.2016 0.5088 0.5161 1
O O31 2 0.2405 0.6974 0.8462 1
O O32 2 0.2916 0.4215 0.1815 1
O O33 2 0.3027 0.0041 0.1480 1
O O34 2 0.3738 0.7172 0.5301 1
O O35 2 0.4627 0.3833 0.7170 1
O O36 2 0.4713 0.0346 0.7280 1
O O37 2 0.4918 0.2773 0.0383 1
] | 1.901 | 0.259 | 0.444 | 0.1881 |
MP | KCaCl3 | data_[K1Ca1Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.3935]
_cell_length_b [5.3935]
_cell_length_c [5.3935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [KCaCl3]
_chemical_formula_sum '[K1 Ca1 Cl3]'
_cell_volume [156.8981]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0000 1
Ca Ca1 1 0.5000 0.5000 0.5000 1
Cl Cl2 3 0.0000 0.5000 0.5000 1
] | 4.764 | 0.046 | 0.661 | 0.0509 |
MP | SrLaGa3O7 | data_[Sr4La4Ga12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [11.4801]
_cell_length_b [11.5039]
_cell_length_c [5.3895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [SrLaGa3O7]
_chemical_formula_sum '[Sr4 La4 Ga12 O28]'
_cell_volume [711.7673]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.1620 0.5096 1
La La1 4 0.1641 0.5000 0.4904 1
Ga Ga2 4 0.0000 0.3570 0.9672 1
Ga Ga3 4 0.1435 0.0000 0.0329 1
Ga Ga4 4 0.2500 0.2500 0.0008 1
O O5 8 0.1264 0.2913 0.7977 1
O O6 8 0.2163 0.1234 0.2055 1
O O7 4 0.0000 0.3695 0.3053 1
O O8 4 0.1485 0.0000 0.6957 1
O O9 2 0.0000 0.0000 0.1852 1
O O10 2 0.0000 0.5000 0.7984 1
] | 3.278 | 0.0 | 0.5694 | 0.0 |
MP | KMgH9(CO5)2 | data_[K1Mg1H9C2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
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 [P-1]
_cell_length_a [5.3574]
_cell_length_b [6.7346]
_cell_length_c [7.1288]
_cell_angle_alpha [114.6944]
_cell_angle_beta [91.1009]
_cell_angle_gamma [107.3119]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KMgH9(CO5)2]
_chemical_formula_sum '[K1 Mg1 H9 C2 O10]'
_cell_volume [220.0268]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0000 1
Mg Mg1 1 0.5000 0.5000 0.5000 1
H H2 2 0.0010 0.6699 0.4241 1
H H3 2 0.2013 0.2049 0.6012 1
H H4 2 0.3636 0.7407 0.8683 1
H H5 2 0.4273 0.9144 0.7577 1
H H6 1 0.0000 0.5000 0.0000 1
C C7 2 0.3697 0.6951 0.2028 1
O O8 2 0.1410 0.2720 0.5136 1
O O9 2 0.2006 0.6670 0.0469 1
O O10 2 0.2883 0.5733 0.3026 1
O O11 2 0.3966 0.1561 0.7544 1
O O12 2 0.4633 0.7796 0.7646 1
] | 5.025 | 0.01 | 0.6744 | 0.0152 |
MP | Rb2Ni3S4 | data_[Rb8Ni12S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [5.9062]
_cell_length_b [10.0645]
_cell_length_c [13.4346]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Rb2Ni3S4]
_chemical_formula_sum '[Rb8 Ni12 S16]'
_cell_volume [798.5831]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0000 0.0000 0.3415 1
Ni Ni1 8 0.2500 0.2500 0.0000 1
Ni Ni2 4 0.0000 0.0000 0.0000 1
S S3 16 0.0000 0.1673 0.1065 1
] | 0.803 | 0.0 | 0.2766 | 0.0 |
MP | Na2TiSi4H4O13 | data_[Na4Ti2Si8H8O26]
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
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P42_12]
_cell_length_a [7.4300]
_cell_length_b [7.4300]
_cell_length_c [10.8657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [90]
_chemical_formula_structural [Na2TiSi4H4O13]
_chemical_formula_sum '[Na4 Ti2 Si8 H8 O26]'
_cell_volume [599.8355]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.1695 1
Ti Ti1 2 0.0000 0.5000 0.2182 1
Si Si2 8 0.1816 0.7401 0.6444 1
H H3 8 0.1244 0.2771 0.0097 1
O O4 8 0.0354 0.2479 0.6736 1
O O5 8 0.1176 0.7274 0.2632 1
O O6 4 0.1467 0.1467 0.0000 1
O O7 4 0.2156 0.7844 0.5000 1
O O8 2 0.0000 0.5000 0.0573 1
] | 4.101 | 0.005 | 0.6239 | 0.0088 |
MP | LiFeSiO4 | data_[Li12Fe12Si12O48]
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 [Pna2_1]
_cell_length_a [18.7473]
_cell_length_b [8.2521]
_cell_length_c [5.4746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiFeSiO4]
_chemical_formula_sum '[Li12 Fe12 Si12 O48]'
_cell_volume [846.9472]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0826 0.9235 0.5205 1
Li Li1 4 0.0845 0.4229 0.9838 1
Li Li2 4 0.2490 0.5797 0.5060 1
Fe Fe3 4 0.0003 0.7493 0.0011 1
Fe Fe4 4 0.1663 0.2502 0.5074 1
Fe Fe5 4 0.1669 0.7517 0.0095 1
Si Si6 4 0.0826 0.5975 0.5024 1
Si Si7 4 0.0835 0.0971 0.0069 1
Si Si8 4 0.2498 0.9043 0.5095 1
O O9 4 0.0112 0.4864 0.5006 1
O O10 4 0.0127 0.9843 0.0027 1
O O11 4 0.0830 0.2222 0.7634 1
O O12 4 0.0833 0.7238 0.2621 1
O O13 4 0.0833 0.7233 0.7452 1
O O14 4 0.0833 0.2239 0.2467 1
O O15 4 0.1538 0.4849 0.5097 1
O O16 4 0.1554 0.9866 0.0087 1
O O17 4 0.1782 0.0151 0.5107 1
O O18 4 0.1792 0.5169 0.0090 1
O O19 4 0.2498 0.2785 0.2514 1
O O20 4 0.2499 0.2776 0.7688 1
] | 1.772 | 0.045 | 0.4288 | 0.0501 |
MP | CaAl12Si4O27 | data_[Ca1Al12Si4O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [7.3087]
_cell_length_b [7.3087]
_cell_length_c [8.6980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [CaAl12Si4O27]
_chemical_formula_sum '[Ca1 Al12 Si4 O27]'
_cell_volume [402.3715]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Al Al1 6 0.0502 0.2571 0.6468 1
Al Al2 6 0.0856 0.4530 0.1350 1
Si Si3 2 0.3333 0.6667 0.8590 1
Si Si4 2 0.3333 0.6667 0.4464 1
O O5 6 0.0449 0.2250 0.2413 1
O O6 6 0.1039 0.4916 0.7620 1
O O7 6 0.1550 0.6981 0.9995 1
O O8 6 0.1657 0.7451 0.4919 1
O O9 2 0.3333 0.6667 0.2493 1
O O10 1 0.0000 0.0000 0.5000 1
] | 5.236 | 0.045 | 0.6847 | 0.0501 |
MP | Ca2MgFe(SiO3)4 | data_[Ca4Mg2Fe2Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
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 [C2]
_cell_length_a [9.9302]
_cell_length_b [9.0945]
_cell_length_c [5.3311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8291]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ca2MgFe(SiO3)4]
_chemical_formula_sum '[Ca4 Mg2 Fe2 Si8 O24]'
_cell_volume [463.1967]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.2999 0.0000 1
Ca Ca1 2 0.0000 0.7034 0.5000 1
Mg Mg2 2 0.0000 0.0927 0.5000 1
Fe Fe3 2 0.0000 0.9071 0.0000 1
Si Si4 4 0.2120 0.4069 0.5151 1
Si Si5 4 0.2134 0.5916 0.0175 1
O O6 4 0.1166 0.0901 0.8919 1
O O7 4 0.1184 0.9127 0.4044 1
O O8 4 0.1354 0.2521 0.4276 1
O O9 4 0.1374 0.7464 0.9276 1
O O10 4 0.1487 0.5168 0.2493 1
O O11 4 0.1518 0.4820 0.7525 1
] | 3.545 | 0.005 | 0.5883 | 0.0088 |
MP | Ca2Pr2MnNiO8 | data_[Ca4Pr4Mn2Ni2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pr 1.1300 1.8500 1.0600
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.1661]
_cell_length_b [5.4105]
_cell_length_c [5.4497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0152]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca2Pr2MnNiO8]
_chemical_formula_sum '[Ca4 Pr4 Mn2 Ni2 O16]'
_cell_volume [358.7226]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.1440 0.0000 0.5055 1
Ca Ca1 2 0.3567 0.0000 0.0125 1
Pr Pr2 2 0.1378 0.5000 0.9903 1
Pr Pr3 2 0.3619 0.5000 0.4962 1
Mn Mn4 2 0.0016 0.0000 0.9993 1
Ni Ni5 2 0.4984 0.0000 0.4988 1
O O6 4 0.0043 0.2461 0.2418 1
O O7 4 0.4962 0.2540 0.7570 1
O O8 2 0.1646 0.0000 0.9862 1
O O9 2 0.1739 0.5000 0.5205 1
O O10 2 0.3271 0.0000 0.4807 1
O O11 2 0.3330 0.5000 0.0121 1
] | 1.345 | 0.05 | 0.3715 | 0.0544 |
MP | LiFeAsO4 | data_[Li4Fe4As4O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.7334]
_cell_length_b [6.1680]
_cell_length_c [4.9531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiFeAsO4]
_chemical_formula_sum '[Li4 Fe4 As4 O16]'
_cell_volume [327.9134]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Fe Fe1 4 0.2230 0.2500 0.4888 1
As As2 4 0.0935 0.7500 0.4358 1
O O3 8 0.1694 0.5326 0.2832 1
O O4 4 0.0524 0.2500 0.7100 1
O O5 4 0.0939 0.7500 0.7810 1
] | 2.286 | 0.0 | 0.4851 | 0.0 |
MP | Li2V3CoO8 | data_[Li6V9Co3O24]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.9308]
_cell_length_b [5.9308]
_cell_length_c [14.5991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li2V3CoO8]
_chemical_formula_sum '[Li6 V9 Co3 O24]'
_cell_volume [444.7231]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.4993 1
Li Li1 3 0.0000 0.0000 0.8792 1
V V2 9 0.1616 0.3391 0.3328 1
Co Co3 3 0.0000 0.0000 0.1205 1
O O4 9 0.0276 0.4993 0.2631 1
O O5 9 0.1662 0.8072 0.0721 1
O O6 3 0.0000 0.0000 0.2585 1
O O7 3 0.0000 0.0000 0.7419 1
] | 1.76 | 0.104 | 0.4273 | 0.0957 |
MP | La7SmMn6(FeO10)2 | data_[La28Sm4Mn24Fe8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sm 1.1700 1.8500 1.2290
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.3186]
_cell_length_b [11.8724]
_cell_length_c [17.8378]
_cell_angle_alpha [70.5670]
_cell_angle_beta [71.5877]
_cell_angle_gamma [89.9842]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La7SmMn6(FeO10)2]
_chemical_formula_sum '[La28 Sm4 Mn24 Fe8 O80]'
_cell_volume [2129.9865]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0601 0.7942 0.3889 1
La La1 1 0.0624 0.2953 0.3880 1
La La2 1 0.0662 0.2948 0.8893 1
La La3 1 0.1951 0.9345 0.6127 1
La La4 1 0.1993 0.4339 0.6116 1
La La5 1 0.2005 0.9342 0.1095 1
La La6 1 0.3062 0.0643 0.3899 1
La La7 1 0.3098 0.5657 0.8906 1
La La8 1 0.3108 0.5649 0.3891 1
La La9 1 0.4451 0.2061 0.1102 1
La La10 1 0.4495 0.7035 0.6131 1
La La11 1 0.4496 0.7042 0.1103 1
La La12 1 0.4508 0.2007 0.6127 1
La La13 1 0.5568 0.2941 0.8895 1
La La14 1 0.5616 0.7977 0.3895 1
La La15 1 0.5622 0.2971 0.3875 1
La La16 1 0.5634 0.7950 0.8897 1
La La17 1 0.6986 0.9357 0.1100 1
La La18 1 0.7006 0.4356 0.6112 1
La La19 1 0.7018 0.4364 0.1085 1
La La20 1 0.7057 0.9345 0.6116 1
La La21 1 0.8114 0.5647 0.3886 1
La La22 1 0.8131 0.0652 0.8895 1
La La23 1 0.8162 0.0652 0.3892 1
La La24 1 0.9491 0.2049 0.6118 1
La La25 1 0.9502 0.7039 0.1091 1
La La26 1 0.9503 0.7051 0.6123 1
La La27 1 0.9548 0.2058 0.1104 1
Sm Sm28 1 0.0618 0.7938 0.8900 1
Sm Sm29 1 0.2029 0.4348 0.1082 1
Sm Sm30 1 0.3117 0.0652 0.8913 1
Sm Sm31 1 0.8154 0.5668 0.8906 1
Mn Mn32 1 0.1390 0.5990 0.7517 1
Mn Mn33 1 0.1424 0.5980 0.2477 1
Mn Mn34 1 0.1436 0.0992 0.2469 1
Mn Mn35 1 0.1438 0.0966 0.7525 1
Mn Mn36 1 0.2471 0.7502 0.5006 1
Mn Mn37 1 0.2477 0.2489 0.5004 1
Mn Mn38 1 0.3894 0.9004 0.7519 1
Mn Mn39 1 0.3907 0.4017 0.2488 1
Mn Mn40 1 0.3913 0.4003 0.7505 1
Mn Mn41 1 0.3919 0.9012 0.2497 1
Mn Mn42 1 0.4971 0.0001 0.5005 1
Mn Mn43 1 0.4978 0.4997 0.5003 1
Mn Mn44 1 0.6388 0.0973 0.7515 1
Mn Mn45 1 0.6416 0.1009 0.2496 1
Mn Mn46 1 0.6416 0.5991 0.2494 1
Mn Mn47 1 0.6430 0.5985 0.7528 1
Mn Mn48 1 0.7476 0.2517 0.9988 1
Mn Mn49 1 0.7481 0.7505 0.5007 1
Mn Mn50 1 0.7486 0.2494 0.4998 1
Mn Mn51 1 0.8901 0.4017 0.7527 1
Mn Mn52 1 0.8913 0.9019 0.2485 1
Mn Mn53 1 0.8919 0.8990 0.7552 1
Mn Mn54 1 0.8952 0.4012 0.2480 1
Mn Mn55 1 0.9981 0.4998 0.5002 1
Fe Fe56 1 0.2452 0.7507 0.9987 1
Fe Fe57 1 0.2469 0.2500 0.9996 1
Fe Fe58 1 0.4952 1.0000 0.9994 1
Fe Fe59 1 0.4969 0.5018 0.9988 1
Fe Fe60 1 0.7468 0.7502 0.9990 1
Fe Fe61 1 0.9972 0.9998 0.5004 1
Fe Fe62 1 0.9974 0.9989 0.9985 1
Fe Fe63 1 0.9977 0.5013 0.9985 1
O O64 1 0.0344 0.6220 0.8601 1
O O65 1 0.0378 0.1217 0.8596 1
O O66 1 0.0391 0.6187 0.3580 1
O O67 1 0.0421 0.1201 0.3566 1
O O68 1 0.0784 0.9300 0.2496 1
O O69 1 0.0790 0.9252 0.7564 1
O O70 1 0.0792 0.4294 0.7503 1
O O71 1 0.0854 0.4298 0.2436 1
O O72 1 0.1132 0.1102 0.5202 1
O O73 1 0.1138 0.6066 0.0257 1
O O74 1 0.1150 0.6072 0.5248 1
O O75 1 0.1172 0.1092 0.0202 1
O O76 1 0.1326 0.8890 0.4800 1
O O77 1 0.1380 0.3908 0.9794 1
O O78 1 0.1390 0.3913 0.4768 1
O O79 1 0.1401 0.8936 0.9706 1
O O80 1 0.1447 0.2248 0.6422 1
O O81 1 0.1468 0.7290 0.6414 1
O O82 1 0.1513 0.7305 0.1383 1
O O83 1 0.1531 0.2316 0.1380 1
O O84 1 0.2793 0.7696 0.8596 1
O O85 1 0.2849 0.7724 0.3596 1
O O86 1 0.2880 0.2716 0.3589 1
O O87 1 0.2925 0.2690 0.8608 1
O O88 1 0.3265 0.5684 0.7510 1
O O89 1 0.3286 0.0700 0.2494 1
O O90 1 0.3291 0.5708 0.2501 1
O O91 1 0.3305 0.0703 0.7555 1
O O92 1 0.3599 0.1140 0.5287 1
O O93 1 0.3604 0.6139 0.0248 1
O O94 1 0.3629 0.1161 0.0218 1
O O95 1 0.3643 0.6178 0.5262 1
O O96 1 0.3854 0.8843 0.9748 1
O O97 1 0.3859 0.3799 0.9791 1
O O98 1 0.3874 0.8850 0.4736 1
O O99 1 0.3901 0.3823 0.4740 1
O O100 1 0.3919 0.3831 0.1395 1
O O101 1 0.3927 0.8787 0.6423 1
O O102 1 0.3970 0.3779 0.6411 1
O O103 1 0.4006 0.8807 0.1396 1
O O104 1 0.5305 0.1181 0.8597 1
O O105 1 0.5329 0.6212 0.8599 1
O O106 1 0.5352 0.1213 0.3593 1
O O107 1 0.5383 0.6214 0.3589 1
O O108 1 0.5784 0.4308 0.2486 1
O O109 1 0.5785 0.9287 0.7500 1
O O110 1 0.5789 0.4312 0.7501 1
O O111 1 0.5796 0.9306 0.2497 1
O O112 1 0.6097 0.1099 0.0243 1
O O113 1 0.6137 0.1069 0.5266 1
O O114 1 0.6137 0.6122 0.0235 1
O O115 1 0.6146 0.6075 0.5256 1
O O116 1 0.6372 0.8925 0.9773 1
O O117 1 0.6395 0.8927 0.4746 1
O O118 1 0.6403 0.3926 0.4746 1
O O119 1 0.6410 0.4017 0.9716 1
O O120 1 0.6451 0.2308 0.1394 1
O O121 1 0.6503 0.7288 0.6420 1
O O122 1 0.6513 0.2288 0.6404 1
O O123 1 0.6522 0.7295 0.1388 1
O O124 1 0.7836 0.2685 0.8596 1
O O125 1 0.7862 0.7665 0.8614 1
O O126 1 0.7914 0.7717 0.3596 1
O O127 1 0.7914 0.2709 0.3584 1
O O128 1 0.8274 0.0687 0.7508 1
O O129 1 0.8295 0.5691 0.2494 1
O O130 1 0.8298 0.5705 0.7560 1
O O131 1 0.8299 0.0713 0.2492 1
O O132 1 0.8656 0.6176 0.0201 1
O O133 1 0.8660 0.1160 0.0233 1
O O134 1 0.8666 0.6194 0.5233 1
O O135 1 0.8686 0.1176 0.5193 1
O O136 1 0.8872 0.8823 0.4817 1
O O137 1 0.8900 0.3809 0.4762 1
O O138 1 0.8913 0.3860 0.9727 1
O O139 1 0.8917 0.8793 0.9731 1
O O140 1 0.8975 0.3807 0.6420 1
O O141 1 0.8981 0.3805 0.1390 1
O O142 1 0.9010 0.8805 0.6443 1
O O143 1 0.9023 0.8812 0.1380 1
] | 0.142 | 0.166 | 0.0839 | 0.136 |
MP | CaLaMnNbO6 | data_[Ca2La2Mn2Nb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.0330]
_cell_length_b [6.3156]
_cell_length_c [9.5835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.0014]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CaLaMnNbO6]
_chemical_formula_sum '[Ca2 La2 Mn2 Nb2 O12]'
_cell_volume [283.7667]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.1915 0.1570 0.2022 1
La La1 2 0.6852 0.1452 0.7016 1
Mn Mn2 2 0.4412 0.3164 0.9526 1
Nb Nb3 2 0.9905 0.3005 0.4495 1
O O4 2 0.2054 0.0720 0.9598 1
O O5 2 0.2832 0.2217 0.7012 1
O O6 2 0.3248 0.3791 0.4539 1
O O7 2 0.7178 0.1044 0.4345 1
O O8 2 0.8032 0.2215 0.1975 1
O O9 2 0.8574 0.4292 0.9471 1
] | 2.444 | 0.052 | 0.5003 | 0.056 |
MP | Li4CoNi3O8 | data_[Li8Co2Ni6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.9961]
_cell_length_b [5.8253]
_cell_length_c [5.8287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4CoNi3O8]
_chemical_formula_sum '[Li8 Co2 Ni6 O16]'
_cell_volume [276.2403]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.5000 1
Li Li1 2 0.0000 0.0000 0.0000 1
Li Li2 2 0.0000 0.5000 0.0000 1
Co Co3 2 0.0000 0.0000 0.5000 1
Ni Ni4 4 0.2500 0.2500 0.0000 1
Ni Ni5 2 0.0000 0.5000 0.5000 1
O O6 8 0.0109 0.2313 0.7411 1
O O7 4 0.2382 0.0000 0.7311 1
O O8 4 0.2470 0.5000 0.7827 1
] | 0.073 | 0.01 | 0.0506 | 0.0152 |
MP | SbOF | data_[Sb2O2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9123]
_cell_length_b [3.9123]
_cell_length_c [5.6936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SbOF]
_chemical_formula_sum '[Sb2 O2 F2]'
_cell_volume [87.1451]
_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
[
Sb Sb0 2 0.0000 0.5000 0.7134 1
O O1 2 0.0000 0.0000 0.5000 1
F F2 2 0.0000 0.0000 0.0000 1
] | 1.859 | 0.192 | 0.4391 | 0.1514 |
MP | Li2Ni3BiO8 | data_[Li8Ni12Bi4O32]
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
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_332]
_cell_length_a [8.4408]
_cell_length_b [8.4408]
_cell_length_c [8.4408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [212]
_chemical_formula_structural [Li2Ni3BiO8]
_chemical_formula_sum '[Li8 Ni12 Bi4 O32]'
_cell_volume [601.3781]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0003 0.4997 0.5003 1
Ni Ni1 12 0.1154 0.1346 0.6250 1
Bi Bi2 4 0.1250 0.8750 0.3750 1
O O3 24 0.0948 0.1273 0.3827 1
O O4 8 0.1149 0.6149 0.8851 1
] | 0.333 | 0.012 | 0.1557 | 0.0176 |
MP | K2NbO3F5 | data_[K8Nb4O12F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.2346]
_cell_length_b [8.8927]
_cell_length_c [9.6765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [K2NbO3F5]
_chemical_formula_sum '[K8 Nb4 O12 F20]'
_cell_volume [792.1959]
_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 0.2299 0.4937 0.2160 1
K K1 2 0.0000 0.2377 0.5000 1
K K2 2 0.0000 0.7552 0.5000 1
Nb Nb3 4 0.2240 0.9936 0.2695 1
O O4 4 0.2185 0.0765 0.0807 1
O O5 4 0.2258 0.9119 0.0802 1
O O6 2 0.0000 0.4350 0.0000 1
O O7 2 0.0000 0.5753 0.0000 1
F F8 4 0.0096 0.9795 0.2730 1
F F9 4 0.0624 0.5038 0.6837 1
F F10 4 0.2111 0.9924 0.4809 1
F F11 4 0.2135 0.2170 0.3117 1
F F12 4 0.2369 0.7704 0.3127 1
] | 0.903 | 0.047 | 0.2967 | 0.0518 |
MP | SrGaGeH | data_[Sr1Ga1Ge1H1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.2647]
_cell_length_b [4.2647]
_cell_length_c [4.9642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [SrGaGeH]
_chemical_formula_sum '[Sr1 Ga1 Ge1 H1]'
_cell_volume [78.1927]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.3333 0.6667 0.9980 1
Ga Ga1 1 0.6667 0.3333 0.5572 1
Ge Ge2 1 0.0000 0.0000 0.4362 1
H H3 1 0.6667 0.3333 0.9142 1
] | 0.296 | 0.0 | 0.1434 | 0.0 |
MP | Li8Fe7(PO4)8 | data_[Li16Fe14P16O64]
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 [Cm]
_cell_length_a [9.5780]
_cell_length_b [12.2079]
_cell_length_c [11.3140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6992]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li8Fe7(PO4)8]
_chemical_formula_sum '[Li16 Fe14 P16 O64]'
_cell_volume [1201.8933]
_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 0.3692 0.1179 0.0065 1
Li Li1 4 0.3711 0.1202 0.4810 1
Li Li2 4 0.3789 0.3773 0.5033 1
Li Li3 4 0.3863 0.3815 0.0045 1
Fe Fe4 4 0.0017 0.2494 0.7770 1
Fe Fe5 4 0.0222 0.2478 0.2809 1
Fe Fe6 2 0.2225 0.5000 0.7203 1
Fe Fe7 2 0.2246 0.0000 0.7183 1
Fe Fe8 2 0.2412 0.5000 0.2178 1
P P9 4 0.1328 0.2500 0.5940 1
P P10 4 0.2193 0.2542 0.0985 1
P P11 2 0.0324 0.5000 0.9052 1
P P12 2 0.0329 0.0000 0.9013 1
P P13 2 0.1121 0.0000 0.4015 1
P P14 2 0.1182 0.5000 0.4102 1
O O15 4 0.0017 0.2521 0.4508 1
O O16 4 0.0643 0.2497 0.1104 1
O O17 4 0.0963 0.1478 0.6589 1
O O18 4 0.1021 0.3500 0.6656 1
O O19 4 0.1376 0.1075 0.3369 1
O O20 4 0.1431 0.3965 0.3341 1
O O21 4 0.2011 0.2516 0.9566 1
O O22 4 0.2940 0.2505 0.5956 1
O O23 4 0.3189 0.3591 0.1660 1
O O24 4 0.3358 0.1630 0.1753 1
O O25 4 0.4306 0.3987 0.8263 1
O O26 4 0.4314 0.1019 0.8365 1
O O27 2 0.0386 0.0000 0.0381 1
O O28 2 0.0396 0.5000 0.0459 1
O O29 2 0.1913 0.5000 0.9018 1
O O30 2 0.1937 0.0000 0.8989 1
O O31 2 0.2464 0.0000 0.5405 1
O O32 2 0.2625 0.5000 0.5435 1
O O33 2 0.4499 0.5000 0.4002 1
O O34 2 0.4677 0.0000 0.4214 1
] | 0.031 | 0.03 | 0.0259 | 0.0364 |
MP | Bi2Te4Pb | data_[Bi6Te12Pb3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4854]
_cell_length_b [4.4854]
_cell_length_c [42.5828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Bi2Te4Pb]
_chemical_formula_sum '[Bi6 Te12 Pb3]'
_cell_volume [741.9259]
_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
[
Bi Bi0 3 0.0000 0.0000 0.4287 1
Bi Bi1 3 0.0000 0.0000 0.9997 1
Te Te2 3 0.0000 0.0000 0.1350 1
Te Te3 3 0.0000 0.0000 0.2920 1
Te Te4 3 0.0000 0.0000 0.7118 1
Te Te5 3 0.0000 0.0000 0.8636 1
Pb Pb6 3 0.0000 0.0000 0.5692 1
] | 0.174 | 0.027 | 0.0977 | 0.0335 |
MP | SmCuS2 | data_[Sm4Cu4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4541]
_cell_length_b [7.1272]
_cell_length_c [6.8352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4512]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmCuS2]
_chemical_formula_sum '[Sm4 Cu4 S8]'
_cell_volume [311.7620]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1919 0.0493 0.8003 1
Cu Cu1 4 0.4228 0.6623 0.9499 1
S S2 4 0.0806 0.7262 0.9984 1
S S3 4 0.4094 0.1139 0.2211 1
] | 1.168 | 0.0 | 0.3439 | 0.0 |
MP | FeCu2BO5 | data_[Fe4Cu8B4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Cu 1.9000 1.3500 0.8200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.1352]
_cell_length_b [12.1889]
_cell_length_c [9.6514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6739]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeCu2BO5]
_chemical_formula_sum '[Fe4 Cu8 B4 O20]'
_cell_volume [365.5225]
_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 0.0556 0.1178 0.2345 1
Cu Cu1 4 0.4551 0.7225 0.0095 1
Cu Cu2 2 0.0000 0.0000 0.5000 1
Cu Cu3 2 0.5000 0.0000 0.0000 1
B B4 4 0.0481 0.1336 0.7632 1
O O5 4 0.0377 0.6309 0.8809 1
O O6 4 0.0531 0.0380 0.8401 1
O O7 4 0.1171 0.2337 0.8284 1
O O8 4 0.3982 0.5880 0.1271 1
O O9 4 0.4913 0.6451 0.4007 1
] | 0.051 | 0.051 | 0.0383 | 0.0552 |
MP | PrH6(CO3)3 | data_[Pr4H24C12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7901]
_cell_length_b [8.5411]
_cell_length_c [10.3031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6922]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrH6(CO3)3]
_chemical_formula_sum '[Pr4 H24 C12 O36]'
_cell_volume [851.6244]
_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
[
Pr Pr0 4 0.1828 0.0989 0.4353 1
H H1 4 0.1414 0.7439 0.4917 1
H H2 4 0.2482 0.0974 0.0967 1
H H3 4 0.2673 0.7360 0.4066 1
H H4 4 0.3687 0.5189 0.4270 1
H H5 4 0.3901 0.5654 0.2845 1
H H6 4 0.4004 0.1497 0.0838 1
C C7 4 0.0247 0.5975 0.6738 1
C C8 4 0.0819 0.1083 0.7299 1
C C9 4 0.4941 0.5162 0.0734 1
O O10 4 0.0029 0.6881 0.5748 1
O O11 4 0.0582 0.0255 0.6253 1
O O12 4 0.1237 0.5027 0.7006 1
O O13 4 0.1835 0.1983 0.7577 1
O O14 4 0.1928 0.6965 0.9321 1
O O15 4 0.3055 0.1422 0.0344 1
O O16 4 0.3780 0.0102 0.6095 1
O O17 4 0.3984 0.6069 0.3755 1
O O18 4 0.3999 0.0667 0.3528 1
] | 3.44 | 0.0 | 0.581 | 0.0 |
MP | Zr2N2O | data_[Zr8N8O4]
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 [Pm]
_cell_length_a [8.5290]
_cell_length_b [3.1571]
_cell_length_c [8.6060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2968]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Zr2N2O]
_chemical_formula_sum '[Zr8 N8 O4]'
_cell_volume [231.7311]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.1833 0.5000 0.9945 1
Zr Zr1 1 0.3184 0.5000 0.4967 1
Zr Zr2 1 0.4980 0.0000 0.1905 1
Zr Zr3 1 0.5050 0.5000 0.8128 1
Zr Zr4 1 0.6780 0.0000 0.5127 1
Zr Zr5 1 0.8263 0.0000 0.0005 1
Zr Zr6 1 0.9962 0.5000 0.3172 1
Zr Zr7 1 0.9970 0.0000 0.6813 1
N N8 1 0.0573 0.0000 0.1242 1
N N9 1 0.1308 0.0000 0.4500 1
N N10 1 0.3723 0.0000 0.9590 1
N N11 1 0.4403 0.0000 0.6257 1
N N12 1 0.5530 0.5000 0.3763 1
N N13 1 0.6941 0.0000 0.7711 1
N N14 1 0.8685 0.5000 0.5420 1
N N15 1 0.9445 0.5000 0.8772 1
O O16 1 0.1896 0.5000 0.7286 1
O O17 1 0.3136 0.5000 0.2256 1
O O18 1 0.6335 0.5000 0.0501 1
O O19 1 0.8002 0.0000 0.2641 1
] | 0.104 | 0.112 | 0.0663 | 0.1012 |
MP | CdH12C2(NCl2)2 | data_[Cd4H48C8N8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [7.5524]
_cell_length_b [19.7531]
_cell_length_c [7.5371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [CdH12C2(NCl2)2]
_chemical_formula_sum '[Cd4 H48 C8 N8 Cl16]'
_cell_volume [1124.4143]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
H H1 16 0.1098 0.0888 0.5294 1
H H2 16 0.1186 0.2102 0.4826 1
H H3 8 0.0000 0.1103 0.3403 1
H H4 8 0.0000 0.1870 0.6812 1
C C5 8 0.0000 0.1858 0.5358 1
N N6 8 0.0000 0.1137 0.4795 1
Cl Cl7 8 0.0000 0.1287 0.0577 1
Cl Cl8 8 0.2500 0.0193 0.7500 1
] | 3.535 | 0.042 | 0.5876 | 0.0474 |
MP | K2Ga3CuSe6 | data_[K16Ga24Cu8Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1834]
_cell_length_b [11.2101]
_cell_length_c [21.1436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Ga3CuSe6]
_chemical_formula_sum '[K16 Ga24 Cu8 Se48]'
_cell_volume [2627.3240]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0852 0.3079 0.5802 1
K K1 8 0.1700 0.0661 0.9196 1
Ga Ga2 8 0.0330 0.3131 0.3803 1
Ga Ga3 8 0.2178 0.0632 0.1207 1
Ga Ga4 4 0.0000 0.0683 0.2500 1
Ga Ga5 4 0.0000 0.4420 0.7500 1
Cu Cu6 8 0.2488 0.3133 0.2498 1
Se Se7 8 0.0889 0.2013 0.0507 1
Se Se8 8 0.1017 0.0663 0.6824 1
Se Se9 8 0.1141 0.4435 0.1803 1
Se Se10 8 0.1353 0.3074 0.8176 1
Se Se11 8 0.1493 0.1831 0.3194 1
Se Se12 8 0.1891 0.4251 0.4495 1
] | 1.567 | 0.0 | 0.4027 | 0.0 |
MP | KCaCr2F9 | data_[K12Ca12Cr24F108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.5453]
_cell_length_b [13.0294]
_cell_length_c [23.8197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [KCaCr2F9]
_chemical_formula_sum '[K12 Ca12 Cr24 F108]'
_cell_volume [2341.7399]
_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
[
K K0 8 0.0150 0.4789 0.5834 1
K K1 4 0.0000 0.4905 0.2500 1
Ca Ca2 8 0.2427 0.2434 0.8333 1
Ca Ca3 4 0.0156 0.0000 0.5000 1
Cr Cr4 8 0.0044 0.0079 0.3308 1
Cr Cr5 8 0.2312 0.2512 0.0026 1
Cr Cr6 8 0.2433 0.2588 0.1641 1
F F7 8 0.0106 0.0309 0.4097 1
F F8 8 0.0195 0.2283 0.4863 1
F F9 8 0.0276 0.3341 0.1479 1
F F10 8 0.0432 0.3203 0.6778 1
F F11 8 0.0901 0.1438 0.1802 1
F F12 8 0.0970 0.1275 0.6537 1
F F13 8 0.1885 0.2759 0.9242 1
F F14 8 0.2179 0.2929 0.2423 1
F F15 8 0.2236 0.3980 0.0164 1
F F16 8 0.2260 0.0578 0.8359 1
F F17 8 0.2274 0.2769 0.5835 1
F F18 8 0.2341 0.0737 0.3226 1
F F19 8 0.2463 0.1039 0.9914 1
F F20 4 0.0000 0.0193 0.7500 1
] | 3.226 | 0.004 | 0.5655 | 0.0073 |
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