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 | KInSe2 | data_[K4In4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.5444]
_cell_length_b [7.5444]
_cell_length_c [9.7376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [KInSe2]
_chemical_formula_sum '[K4 In4 Se8]'
_cell_volume [554.2484]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1
In In1 4 0.0000 0.0000 0.5000 1
Se Se2 8 0.1806 0.2500 0.6250 1
] | 1.542 | 0.027 | 0.3994 | 0.0335 |
MP | La2P3H7O11 | data_[La4P6H14O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1495]
_cell_length_b [8.8380]
_cell_length_c [9.6380]
_cell_angle_alpha [63.0170]
_cell_angle_beta [67.3343]
_cell_angle_gamma [72.1094]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La2P3H7O11]
_chemical_formula_sum '[La4 P6 H14 O22]'
_cell_volume [563.3882]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.1625 0.7586 0.0024 1
La La1 2 0.4026 0.4418 0.3522 1
P P2 2 0.0162 0.1725 0.6551 1
P P3 2 0.1662 0.5305 0.7405 1
P P4 2 0.3941 0.2931 0.0991 1
H H5 2 0.0329 0.6269 0.6613 1
H H6 2 0.0526 0.9077 0.4043 1
H H7 2 0.2840 0.1726 0.1466 1
H H8 2 0.3276 0.8862 0.5256 1
H H9 2 0.3720 0.0432 0.7931 1
H H10 2 0.4226 0.1354 0.8683 1
H H11 2 0.4750 0.0786 0.5693 1
O O12 2 0.0394 0.0376 0.8220 1
O O13 2 0.0904 0.3748 0.8841 1
O O14 2 0.1319 0.6780 0.3133 1
O O15 2 0.1939 0.2256 0.5292 1
O O16 2 0.2199 0.6516 0.7855 1
O O17 2 0.2722 0.4516 0.1330 1
O O18 2 0.3351 0.4785 0.6138 1
O O19 2 0.3584 0.0433 0.8974 1
O O20 2 0.4428 0.8431 0.4623 1
O O21 2 0.4790 0.7795 0.7906 1
O O22 2 0.4940 0.6717 0.0795 1
] | 4.487 | 0.087 | 0.6461 | 0.0835 |
MP | Zr2Ag3F14 | data_[Zr4Ag6F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.5280]
_cell_length_b [6.8399]
_cell_length_c [9.3420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2Ag3F14]
_chemical_formula_sum '[Zr4 Ag6 F28]'
_cell_volume [608.7193]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0911 0.0000 0.2144 1
Ag Ag1 4 0.1882 0.5000 0.3975 1
Ag Ag2 2 0.0000 0.5000 0.0000 1
F F3 8 0.0627 0.2955 0.1598 1
F F4 8 0.1727 0.1792 0.3837 1
F F5 4 0.1095 0.0000 0.7043 1
F F6 4 0.2252 0.5000 0.8798 1
F F7 2 0.0000 0.0000 0.0000 1
F F8 2 0.0000 0.5000 0.5000 1
] | 0.206 | 0.034 | 0.1105 | 0.0402 |
MP | BN | data_[B50N50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.0502]
_cell_length_b [10.5902]
_cell_length_c [10.6049]
_cell_angle_alpha [93.4871]
_cell_angle_beta [90.8109]
_cell_angle_gamma [91.5616]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BN]
_chemical_formula_sum '[B50 N50]'
_cell_volume [1126.0724]
_cell_formula_units_Z [50]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 1 0.0125 0.8418 0.0156 1
B B1 1 0.0457 0.6420 0.2728 1
B B2 1 0.0551 0.3319 0.6574 1
B B3 1 0.0904 0.0693 0.5266 1
B B4 1 0.0942 0.5317 0.0232 1
B B5 1 0.1142 0.4914 0.4519 1
B B6 1 0.1272 0.1600 0.4219 1
B B7 1 0.1345 0.1338 0.1654 1
B B8 1 0.1581 0.8924 0.8949 1
B B9 1 0.1946 0.2549 0.8756 1
B B10 1 0.2185 0.0075 0.6968 1
B B11 1 0.2200 0.7150 0.0714 1
B B12 1 0.2293 0.4499 0.8166 1
B B13 1 0.2587 0.2467 0.3827 1
B B14 1 0.2744 0.5956 0.2034 1
B B15 1 0.2986 0.2525 0.6613 1
B B16 1 0.3194 0.1103 0.9980 1
B B17 1 0.3248 0.3613 0.4749 1
B B18 1 0.3345 0.5408 0.3408 1
B B19 1 0.3924 0.9364 0.8454 1
B B20 1 0.4527 0.0834 0.6299 1
B B21 1 0.4532 0.2800 0.8876 1
B B22 1 0.4843 0.6760 0.0969 1
B B23 1 0.4869 0.3985 0.6841 1
B B24 1 0.5458 0.9610 0.6838 1
B B25 1 0.5557 0.0713 0.9753 1
B B26 1 0.5737 0.7614 0.7657 1
B B27 1 0.5770 0.6309 0.3863 1
B B28 1 0.5822 0.1725 0.5710 1
B B29 1 0.6272 0.6318 0.0617 1
B B30 1 0.6285 0.8877 0.0431 1
B B31 1 0.6638 0.3737 0.5254 1
B B32 1 0.6914 0.5600 0.6680 1
B B33 1 0.7055 0.0142 0.6585 1
B B34 1 0.7110 0.2095 0.9327 1
B B35 1 0.7597 0.2594 0.4137 1
B B36 1 0.7861 0.7731 0.4576 1
B B37 1 0.8347 0.4824 0.0717 1
B B38 1 0.8402 0.3013 0.2284 1
B B39 1 0.8419 0.1521 0.6599 1
B B40 1 0.8687 0.6296 0.9757 1
B B41 1 0.8926 0.6813 0.6615 1
B B42 1 0.8976 0.4600 0.5423 1
B B43 1 0.9060 0.0959 0.2386 1
B B44 1 0.9383 0.8644 0.3500 1
B B45 1 0.9418 0.8281 0.8415 1
B B46 1 0.9442 0.9110 0.6145 1
B B47 1 0.9502 0.2336 0.8358 1
B B48 1 0.9687 0.1804 0.0103 1
B B49 1 0.9796 0.8668 0.1713 1
N N50 1 0.0211 0.9315 0.9012 1
N N51 1 0.0385 0.5697 0.3787 1
N N52 1 0.0399 0.4215 0.5595 1
N N53 1 0.0639 0.2249 0.9167 1
N N54 1 0.0926 0.9863 0.6169 1
N N55 1 0.1358 0.6075 0.1497 1
N N56 1 0.1649 0.8029 0.9961 1
N N57 1 0.1696 0.1798 0.3001 1
N N58 1 0.1839 0.4940 0.9292 1
N N59 1 0.1909 0.3202 0.7432 1
N N60 1 0.2329 0.0921 0.0913 1
N N61 1 0.2532 0.9299 0.7981 1
N N62 1 0.2587 0.4752 0.4355 1
N N63 1 0.2708 0.5586 0.7312 1
N N64 1 0.2940 0.8552 0.3633 1
N N65 1 0.2993 0.6497 0.6886 1
N N66 1 0.3147 0.1139 0.6566 1
N N67 1 0.3233 0.2275 0.9261 1
N N68 1 0.3467 0.6724 0.1181 1
N N69 1 0.3497 0.8526 0.4545 1
N N70 1 0.3852 0.3410 0.5956 1
N N71 1 0.4224 0.0182 0.9515 1
N N72 1 0.4505 0.3172 0.1924 1
N N73 1 0.4651 0.3827 0.8130 1
N N74 1 0.4723 0.5604 0.3618 1
N N75 1 0.5023 0.8715 0.7734 1
N N76 1 0.5352 0.2531 0.2047 1
N N77 1 0.5758 0.2044 0.9341 1
N N78 1 0.5845 0.7673 0.0586 1
N N79 1 0.6103 0.4503 0.6259 1
N N80 1 0.6247 0.2472 0.4655 1
N N81 1 0.6425 0.6638 0.7397 1
N N82 1 0.6631 0.0057 0.0263 1
N N83 1 0.6814 0.7079 0.4194 1
N N84 1 0.6923 0.1528 0.6573 1
N N85 1 0.7448 0.5780 0.0273 1
N N86 1 0.7984 0.3845 0.4749 1
N N87 1 0.8182 0.3917 0.1585 1
N N88 1 0.8350 0.1994 0.3080 1
N N89 1 0.8384 0.5647 0.6284 1
N N90 1 0.8447 0.2033 0.9271 1
N N91 1 0.8509 0.0153 0.6484 1
N N92 1 0.8987 0.8485 0.4802 1
N N93 1 0.9053 0.7504 0.9390 1
N N94 1 0.9265 0.9668 0.2632 1
N N95 1 0.9327 0.7993 0.7025 1
N N96 1 0.9436 0.2517 0.7019 1
N N97 1 0.9520 0.5229 0.0021 1
N N98 1 0.9889 0.1419 0.1330 1
N N99 1 0.9902 0.7678 0.2635 1
] | 1.036 | 0.825 | 0.3213 | 0.4055 |
MP | Rb2Cr2O7 | data_[Rb4Cr4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6172]
_cell_length_b [7.8154]
_cell_length_c [8.0520]
_cell_angle_alpha [108.9742]
_cell_angle_beta [90.8811]
_cell_angle_gamma [110.1914]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2Cr2O7]
_chemical_formula_sum '[Rb4 Cr4 O14]'
_cell_volume [421.0279]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.1883 0.4162 0.2527 1
Rb Rb1 2 0.3788 0.9925 0.7476 1
Cr Cr2 2 0.0839 0.8794 0.2234 1
Cr Cr3 2 0.2989 0.4771 0.7555 1
O O4 2 0.0277 0.0634 0.3340 1
O O5 2 0.1274 0.3373 0.8591 1
O O6 2 0.1768 0.9169 0.0508 1
O O7 2 0.1939 0.5612 0.6395 1
O O8 2 0.2350 0.8487 0.3476 1
O O9 2 0.4011 0.3423 0.6272 1
O O10 2 0.4592 0.6595 0.9100 1
] | 2.713 | 0.004 | 0.5245 | 0.0073 |
MP | NaErO2 | data_[Na8Er8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.6305]
_cell_length_b [13.1590]
_cell_length_c [5.9178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5979]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaErO2]
_chemical_formula_sum '[Na8 Er8 O16]'
_cell_volume [434.9895]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0557 0.7500 1
Na Na1 4 0.0000 0.1802 0.2500 1
Er Er2 4 0.0000 0.3067 0.7500 1
Er Er3 4 0.0000 0.4329 0.2500 1
O O4 8 0.2034 0.4365 0.7051 1
O O5 8 0.2283 0.3119 0.2072 1
] | 4.054 | 0.0 | 0.6211 | 0.0 |
MP | CsGeBiS4 | data_[Cs4Ge4Bi4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7032]
_cell_length_b [7.0311]
_cell_length_c [19.1921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsGeBiS4]
_chemical_formula_sum '[Cs4 Ge4 Bi4 S16]'
_cell_volume [854.2054]
_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 0.2941 0.2449 0.5353 1
Ge Ge1 4 0.1987 0.7217 0.1620 1
Bi Bi2 4 0.2391 0.1934 0.7756 1
S S3 4 0.0037 0.0191 0.8485 1
S S4 4 0.0197 0.5241 0.8614 1
S S5 4 0.4083 0.7449 0.5940 1
S S6 4 0.4097 0.6606 0.2788 1
] | 2.005 | 0.0 | 0.4557 | 0.0 |
MP | Rb5Li6(BO2)11 | data_[Rb10Li12B22O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [11.7897]
_cell_length_b [7.2141]
_cell_length_c [13.9092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0774]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Rb5Li6(BO2)11]
_chemical_formula_sum '[Rb10 Li12 B22 O44]'
_cell_volume [1130.8479]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1765 0.8727 0.7871 1
Rb Rb1 4 0.2029 0.6713 0.4117 1
Rb Rb2 2 0.0000 0.0206 0.0000 1
Li Li3 4 0.0803 0.4945 0.5955 1
Li Li4 4 0.2072 0.7049 0.0458 1
Li Li5 4 0.2268 0.3427 0.7680 1
B B6 4 0.0057 0.1632 0.4094 1
B B7 4 0.0132 0.3020 0.7651 1
B B8 4 0.0473 0.5985 0.1642 1
B B9 4 0.1457 0.4559 0.9253 1
B B10 4 0.1565 0.1105 0.3160 1
B B11 2 0.0000 0.8705 0.5000 1
O O12 4 0.0448 0.9732 0.5893 1
O O13 4 0.0503 0.4839 0.2456 1
O O14 4 0.0632 0.2675 0.6811 1
O O15 4 0.0635 0.6033 0.9143 1
O O16 4 0.0696 0.1562 0.2255 1
O O17 4 0.1183 0.3066 0.8582 1
O O18 4 0.1303 0.1426 0.4065 1
O O19 4 0.1390 0.7029 0.1591 1
O O20 4 0.2376 0.5400 0.6835 1
O O21 4 0.2493 0.4603 0.9981 1
O O22 2 0.0000 0.2689 0.5000 1
O O23 2 0.0000 0.6830 0.5000 1
] | 4.513 | 0.005 | 0.6476 | 0.0088 |
MP | LaMo2O5 | data_[La12Mo24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [8.8943]
_cell_length_b [8.8943]
_cell_length_c [18.9677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [LaMo2O5]
_chemical_formula_sum '[La12 Mo24 O60]'
_cell_volume [1299.4884]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 6 0.0090 0.5045 0.3486 1
La La1 2 0.0000 0.0000 0.2730 1
La La2 2 0.3333 0.6667 0.5123 1
La La3 2 0.3333 0.6667 0.9987 1
Mo Mo4 6 0.1025 0.5513 0.6758 1
Mo Mo5 6 0.1062 0.2124 0.9400 1
Mo Mo6 6 0.1076 0.2152 0.5529 1
Mo Mo7 6 0.2151 0.4301 0.1838 1
O O8 12 0.0047 0.3362 0.2462 1
O O9 12 0.0082 0.3331 0.4915 1
O O10 6 0.1024 0.2047 0.3698 1
O O11 6 0.1051 0.2101 0.1176 1
O O12 6 0.1315 0.5657 0.1169 1
O O13 6 0.2254 0.4508 0.6097 1
O O14 6 0.2270 0.4540 0.8908 1
O O15 2 0.3333 0.6667 0.2412 1
O O16 2 0.3333 0.6667 0.3935 1
O O17 2 0.3333 0.6667 0.7335 1
] | 0.713 | 0.247 | 0.2572 | 0.1818 |
MP | Li9Mn2Co5O16 | data_[Li9Mn2Co5O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.8534]
_cell_length_b [5.7874]
_cell_length_c [8.4486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2951]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li9Mn2Co5O16]
_chemical_formula_sum '[Li9 Mn2 Co5 O16]'
_cell_volume [286.2013]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0056 0.2441 0.4924 1
Li Li1 2 0.4976 0.2461 0.0095 1
Li Li2 1 0.2501 0.5000 0.7415 1
Li Li3 1 0.2504 0.0000 0.2520 1
Li Li4 1 0.2544 0.0000 0.7467 1
Li Li5 1 0.7482 0.5000 0.2528 1
Li Li6 1 0.7489 0.0000 0.2574 1
Mn Mn7 2 0.0027 0.2480 0.0029 1
Co Co8 2 0.4920 0.2449 0.4923 1
Co Co9 1 0.2534 0.5000 0.2498 1
Co Co10 1 0.7428 0.5000 0.7411 1
Co Co11 1 0.7482 0.0000 0.7464 1
O O12 2 0.0177 0.2669 0.2276 1
O O13 2 0.4839 0.2677 0.2591 1
O O14 2 0.5219 0.2387 0.7487 1
O O15 2 0.9771 0.2389 0.7700 1
O O16 1 0.2234 0.0000 0.9977 1
O O17 1 0.2237 0.5000 0.9856 1
O O18 1 0.2563 0.5000 0.5062 1
O O19 1 0.2658 0.0000 0.5010 1
O O20 1 0.7390 0.5000 0.5147 1
O O21 1 0.7459 0.0000 0.4976 1
O O22 1 0.7743 0.5000 0.9913 1
O O23 1 0.7781 0.0000 0.0132 1
] | 0.879 | 0.087 | 0.292 | 0.0835 |
MP | Ca4Ta2O9 | data_[Ca16Ta8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9067]
_cell_length_b [5.5781]
_cell_length_c [17.2266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1342]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca4Ta2O9]
_chemical_formula_sum '[Ca16 Ta8 O36]'
_cell_volume [787.9590]
_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 0.1206 0.0167 0.4270 1
Ca Ca1 4 0.2150 0.5021 0.7300 1
Ca Ca2 4 0.4523 0.0180 0.1053 1
Ca Ca3 2 0.0000 0.0000 0.0000 1
Ca Ca4 2 0.5000 0.0000 0.5000 1
Ta Ta5 4 0.1685 0.5098 0.3363 1
Ta Ta6 4 0.3259 0.5088 0.1641 1
O O7 4 0.0203 0.2102 0.2821 1
O O8 4 0.0568 0.6170 0.3935 1
O O9 4 0.1219 0.6790 0.1010 1
O O10 4 0.2361 0.2110 0.0965 1
O O11 4 0.2762 0.0905 0.7650 1
O O12 4 0.3013 0.7027 0.8710 1
O O13 4 0.3286 0.1698 0.9470 1
O O14 4 0.3776 0.6150 0.0763 1
O O15 4 0.4538 0.6970 0.7498 1
] | 3.983 | 0.0 | 0.6167 | 0.0 |
MP | LiFe5O5F | data_[Li2Fe10O10F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.1756]
_cell_length_b [3.5705]
_cell_length_c [13.4134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0566]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiFe5O5F]
_chemical_formula_sum '[Li2 Fe10 O10 F2]'
_cell_volume [295.7639]
_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 0.3302 0.0000 0.9840 1
Fe Fe1 2 0.1562 0.5000 0.8145 1
Fe Fe2 2 0.1579 0.5000 0.4803 1
Fe Fe3 2 0.1710 0.5000 0.1462 1
Fe Fe4 2 0.3328 0.0000 0.6494 1
Fe Fe5 2 0.3346 0.0000 0.3119 1
O O6 2 0.1779 0.5000 0.6468 1
O O7 2 0.1785 0.5000 0.3119 1
O O8 2 0.3266 0.0000 0.1396 1
O O9 2 0.3337 0.0000 0.8190 1
O O10 2 0.3352 0.0000 0.4792 1
F F11 2 0.1661 0.5000 0.9802 1
] | 0.953 | 0.07 | 0.3062 | 0.0706 |
MP | Zr3Si6N11 | data_[Zr6Si12N22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [9.8654]
_cell_length_b [9.8654]
_cell_length_c [4.8527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Zr3Si6N11]
_chemical_formula_sum '[Zr6 Si12 N22]'
_cell_volume [472.2983]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.1869 0.3131 0.9627 1
Zr Zr1 2 0.0000 0.0000 0.9806 1
Si Si2 8 0.0849 0.7994 0.5296 1
Si Si3 4 0.1200 0.6200 0.0405 1
N N4 8 0.0721 0.1814 0.6748 1
N N5 8 0.0836 0.7818 0.1752 1
N N6 4 0.1617 0.6617 0.6984 1
N N7 2 0.0000 0.5000 0.0662 1
] | 0.057 | 0.288 | 0.0417 | 0.2029 |
MP | Ba7GeB3ClO13 | data_[Ba28Ge4B12Cl4O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.5113]
_cell_length_b [20.6405]
_cell_length_c [11.2990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ba7GeB3ClO13]
_chemical_formula_sum '[Ba28 Ge4 B12 Cl4 O52]'
_cell_volume [1751.7451]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1995 0.1843 0.2322 1
Ba Ba1 4 0.0000 0.0000 0.1871 1
Ba Ba2 4 0.0000 0.5000 0.2655 1
Ba Ba3 4 0.0295 0.2747 0.5000 1
Ba Ba4 4 0.1203 0.3685 0.0000 1
Ba Ba5 4 0.1335 0.9162 0.5000 1
Ge Ge6 4 0.2089 0.5827 0.5000 1
B B7 8 0.2257 0.3395 0.2766 1
B B8 4 0.2162 0.5486 0.0000 1
Cl Cl9 4 0.0505 0.7770 0.0000 1
O O10 8 0.0645 0.3130 0.2396 1
O O11 8 0.1684 0.8026 0.3543 1
O O12 8 0.1890 0.5806 0.1069 1
O O13 8 0.1942 0.0448 0.3740 1
O O14 8 0.2171 0.9003 0.2411 1
O O15 4 0.0249 0.4185 0.5000 1
O O16 4 0.2133 0.1646 0.5000 1
O O17 4 0.2310 0.9840 0.0000 1
] | 3.594 | 0.008 | 0.5916 | 0.0128 |
MP | NaYF4 | data_[Na4Y4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.4980]
_cell_length_b [5.4980]
_cell_length_c [10.8229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [NaYF4]
_chemical_formula_sum '[Na4 Y4 F16]'
_cell_volume [327.1560]
_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
Y Y1 4 0.0000 0.0000 0.0000 1
F F2 16 0.2310 0.2500 0.1250 1
] | 6.925 | 0.018 | 0.7555 | 0.0243 |
MP | CaBiCO4F | data_[Ca2Bi2C2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.4732]
_cell_length_b [4.5550]
_cell_length_c [13.3782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [CaBiCO4F]
_chemical_formula_sum '[Ca2 Bi2 C2 O8 F2]'
_cell_volume [211.6514]
_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 0.0000 0.5958 1
Bi Bi1 2 0.0000 0.0000 0.9040 1
C C2 2 0.0000 0.0000 0.2600 1
O O3 4 0.0000 0.2448 0.3062 1
O O4 2 0.0000 0.0000 0.1609 1
O O5 2 0.0000 0.5000 0.9937 1
F F6 2 0.0000 0.5000 0.5184 1
] | 1.048 | 0.128 | 0.3235 | 0.112 |
MP | InCuAu2 | data_[In2Cu2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.2236]
_cell_length_b [10.9464]
_cell_length_c [15.4483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [InCuAu2]
_chemical_formula_sum '[In2 Cu2 Au4]'
_cell_volume [1728.8484]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.0000 0.5000 0.5000 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Au Au2 4 0.2390 0.0000 0.0000 1
] | 1.374 | 1.123 | 0.3758 | 0.4852 |
MP | ZnP4O11 | data_[Zn4P16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P-1]
_cell_length_a [9.2516]
_cell_length_b [9.3105]
_cell_length_c [10.7358]
_cell_angle_alpha [109.1297]
_cell_angle_beta [108.3050]
_cell_angle_gamma [90.7229]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZnP4O11]
_chemical_formula_sum '[Zn4 P16 O44]'
_cell_volume [822.5603]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.2277 0.7713 0.5024 1
Zn Zn1 2 0.2544 0.2810 0.0211 1
P P2 2 0.0903 0.9501 0.7535 1
P P3 2 0.0953 0.7283 0.9103 1
P P4 2 0.0954 0.4031 0.7588 1
P P5 2 0.2386 0.0759 0.3881 1
P P6 2 0.2626 0.4154 0.5567 1
P P7 2 0.4128 0.6090 0.2863 1
P P8 2 0.4329 0.7484 0.0731 1
P P9 2 0.4431 0.0884 0.2266 1
O O10 2 0.0312 0.2586 0.0337 1
O O11 2 0.0563 0.6933 0.3095 1
O O12 2 0.0781 0.5844 0.7751 1
O O13 2 0.0806 0.8389 0.6137 1
O O14 2 0.0878 0.0246 0.2536 1
O O15 2 0.1372 0.8668 0.8706 1
O O16 2 0.1857 0.3596 0.6461 1
O O17 2 0.1891 0.1001 0.8224 1
O O18 2 0.1937 0.5327 0.5015 1
O O19 2 0.2032 0.4101 0.8972 1
O O20 2 0.2430 0.0150 0.4994 1
O O21 2 0.2500 0.7291 0.0313 1
O O22 2 0.2596 0.2597 0.4339 1
O O23 2 0.2910 0.4802 0.1909 1
O O24 2 0.3170 0.1393 0.1315 1
O O25 2 0.3703 0.0277 0.3247 1
O O26 2 0.3883 0.7358 0.4025 1
O O27 2 0.4079 0.8137 0.6872 1
O O28 2 0.4370 0.4674 0.6485 1
O O29 2 0.4838 0.9262 0.1366 1
O O30 2 0.4850 0.6893 0.1995 1
O O31 2 0.4956 0.6763 0.9603 1
] | 4.728 | 0.006 | 0.6592 | 0.0101 |
MP | Ni2P5O16 | data_[Ni4P10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.0253]
_cell_length_b [6.7577]
_cell_length_c [18.8523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ni2P5O16]
_chemical_formula_sum '[Ni4 P10 O32]'
_cell_volume [640.1665]
_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 4 0.2429 0.1803 0.9065 1
P P1 4 0.2409 0.1340 0.0757 1
P P2 4 0.2653 0.4539 0.6310 1
P P3 2 0.0000 0.2539 0.7500 1
O O4 4 0.0470 0.0591 0.4303 1
O O5 4 0.0737 0.3514 0.5810 1
O O6 4 0.1521 0.1365 0.8045 1
O O7 4 0.2009 0.4057 0.7124 1
O O8 4 0.2187 0.3131 0.1326 1
O O9 4 0.3428 0.2222 0.0067 1
O O10 4 0.4305 0.0147 0.6098 1
O O11 4 0.4413 0.4196 0.8804 1
] | 0.023 | 0.086 | 0.0205 | 0.0827 |
MP | InGa(CuSe2)2 | data_[In2Ga2Cu4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.7657]
_cell_length_b [5.7657]
_cell_length_c [11.4587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [InGa(CuSe2)2]
_chemical_formula_sum '[In2 Ga2 Cu4 Se8]'
_cell_volume [380.9193]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.0000 0.0000 0.5000 1
Ga Ga1 2 0.0000 0.5000 0.2500 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
Cu Cu3 2 0.0000 0.5000 0.7500 1
Se Se4 8 0.2322 0.2353 0.8686 1
] | 0.001 | 0.004 | 0.0017 | 0.0073 |
MP | K4Cu(IO10)2 | data_[K8Cu2I4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1381]
_cell_length_b [10.7792]
_cell_length_c [12.9980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4724]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4Cu(IO10)2]
_chemical_formula_sum '[K8 Cu2 I4 O40]'
_cell_volume [1055.4917]
_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 0.0130 0.5746 0.1879 1
K K1 4 0.4195 0.1832 0.2024 1
Cu Cu2 2 0.0000 0.0000 0.0000 1
I I3 4 0.0759 0.7414 0.9777 1
O O4 4 0.0439 0.1072 0.1250 1
O O5 4 0.1086 0.6915 0.8587 1
O O6 4 0.1250 0.1704 0.5539 1
O O7 4 0.1387 0.6293 0.6003 1
O O8 4 0.2425 0.6446 0.1069 1
O O9 4 0.4007 0.2183 0.9642 1
O O10 4 0.4329 0.5605 0.8470 1
O O11 4 0.4494 0.0370 0.5410 1
O O12 4 0.4584 0.0039 0.0245 1
O O13 4 0.4859 0.2037 0.9158 1
] | 0.01 | 0.206 | 0.0106 | 0.1594 |
MP | BaCu4S3 | data_[Ba4Cu16S12]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.8359]
_cell_length_b [3.9850]
_cell_length_c [13.4140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaCu4S3]
_chemical_formula_sum '[Ba4 Cu16 S12]'
_cell_volume [579.2382]
_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 0.2240 0.2500 0.0195 1
Cu Cu1 4 0.0349 0.2500 0.3985 1
Cu Cu2 4 0.0505 0.7500 0.8454 1
Cu Cu3 4 0.0833 0.7500 0.2757 1
Cu Cu4 4 0.1789 0.2500 0.7524 1
S S5 4 0.0342 0.7500 0.1102 1
S S6 4 0.0715 0.2500 0.6010 1
S S7 4 0.2344 0.2500 0.3227 1
] | 0.452 | 0.014 | 0.1918 | 0.0199 |
MP | HoAgSe2 | data_[Ho4Ag4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.2646]
_cell_length_b [6.8236]
_cell_length_c [13.7835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [HoAgSe2]
_chemical_formula_sum '[Ho4 Ag4 Se8]'
_cell_volume [401.0983]
_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 0.2205 0.2064 0.6274 1
Ag Ag1 4 0.0074 0.7068 0.6271 1
Se Se2 4 0.2228 0.0884 0.2743 1
Se Se3 4 0.2283 0.4896 0.4733 1
] | 1.271 | 0.0 | 0.3603 | 0.0 |
MP | SrLa4TiAl4O15 | data_[Sr2La8Ti2Al8O30]
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
Ti 1.5400 1.4000 0.8517
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.4207]
_cell_length_b [27.1585]
_cell_length_c [3.8516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [SrLa4TiAl4O15]
_chemical_formula_sum '[Sr2 La8 Ti2 Al8 O30]'
_cell_volume [567.0285]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
La La1 4 0.0000 0.1998 0.0000 1
La La2 4 0.0000 0.3978 0.0000 1
Ti Ti3 2 0.0000 0.5000 0.5000 1
Al Al4 4 0.0000 0.1008 0.5000 1
Al Al5 4 0.0000 0.2995 0.5000 1
O O6 8 0.2477 0.4478 0.5000 1
O O7 8 0.2489 0.3495 0.5000 1
O O8 4 0.0000 0.1021 0.0000 1
O O9 4 0.0000 0.3001 0.0000 1
O O10 4 0.2500 0.2500 0.5000 1
O O11 2 0.0000 0.5000 0.0000 1
] | 2.632 | 0.028 | 0.5175 | 0.0345 |
MP | Zn(NCl2)2 | data_[Zn4N8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4524]
_cell_length_b [8.8001]
_cell_length_c [13.8859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zn(NCl2)2]
_chemical_formula_sum '[Zn4 N8 Cl16]'
_cell_volume [1032.8604]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1184 0.2500 0.3765 1
N N1 4 0.0462 0.7500 0.1355 1
N N2 4 0.1341 0.7500 0.6016 1
Cl Cl3 8 0.1826 0.0172 0.3714 1
Cl Cl4 4 0.1854 0.2500 0.0736 1
Cl Cl5 4 0.2327 0.7500 0.1109 1
] | 1.013 | 0.796 | 0.3172 | 0.3968 |
MP | Li2Mn(Si2O5)2 | data_[Li8Mn4Si16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1163]
_cell_length_b [10.0239]
_cell_length_c [14.9759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Mn(Si2O5)2]
_chemical_formula_sum '[Li8 Mn4 Si16 O40]'
_cell_volume [980.8794]
_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 0.0322 0.1604 0.4137 1
Li Li1 4 0.4537 0.5878 0.2579 1
Mn Mn2 4 0.2076 0.1381 0.6556 1
Si Si3 4 0.0912 0.0259 0.8311 1
Si Si4 4 0.2146 0.7322 0.4603 1
Si Si5 4 0.3209 0.5511 0.8354 1
Si Si6 4 0.3556 0.2271 0.3650 1
O O7 4 0.0309 0.6876 0.9753 1
O O8 4 0.1471 0.5799 0.4208 1
O O9 4 0.1585 0.5469 0.7206 1
O O10 4 0.1786 0.1760 0.8788 1
O O11 4 0.1869 0.5143 0.2527 1
O O12 4 0.2761 0.0810 0.3940 1
O O13 4 0.2772 0.6912 0.8786 1
O O14 4 0.3504 0.2177 0.2569 1
O O15 4 0.4196 0.7235 0.5605 1
O O16 4 0.4488 0.0333 0.6550 1
] | 3.476 | 0.072 | 0.5835 | 0.0722 |
MP | BaSrI4 | data_[Ba4Sr4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2686]
_cell_length_b [11.2184]
_cell_length_c [11.2172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaSrI4]
_chemical_formula_sum '[Ba4 Sr4 I16]'
_cell_volume [1292.1882]
_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 0.2343 0.7500 0.2490 1
Sr Sr1 4 0.0104 0.7500 0.7593 1
I I2 8 0.0150 0.0447 0.7686 1
I I3 4 0.2307 0.2500 0.4392 1
I I4 4 0.2493 0.2500 0.0603 1
] | 3.694 | 0.025 | 0.5983 | 0.0315 |
MP | CoP3H15C3NO12 | data_[Co4P12H60C12N4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2555]
_cell_length_b [16.2965]
_cell_length_c [9.8944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoP3H15C3NO12]
_chemical_formula_sum '[Co4 P12 H60 C12 N4 O48]'
_cell_volume [1349.1670]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.4561 0.7083 0.8268 1
P P1 4 0.0610 0.5393 0.2851 1
P P2 4 0.1741 0.2169 0.9917 1
P P3 4 0.4503 0.6188 0.1148 1
H H4 4 0.0238 0.1668 0.4229 1
H H5 4 0.0538 0.1767 0.1557 1
H H6 4 0.0741 0.0953 0.7707 1
H H7 4 0.1446 0.6672 0.6694 1
H H8 4 0.2032 0.5226 0.7938 1
H H9 4 0.2069 0.0643 0.4023 1
H H10 4 0.2219 0.6109 0.5868 1
H H11 4 0.2268 0.5829 0.1330 1
H H12 4 0.2335 0.6819 0.3356 1
H H13 4 0.2541 0.2134 0.2544 1
H H14 4 0.3163 0.7312 0.4950 1
H H15 4 0.3181 0.1125 0.7178 1
H H16 4 0.4027 0.0815 0.1242 1
H H17 4 0.4027 0.5016 0.7466 1
H H18 4 0.4074 0.1670 0.8604 1
C C19 4 0.1605 0.0407 0.2863 1
C C20 4 0.1756 0.1715 0.1648 1
C C21 4 0.3847 0.0643 0.2233 1
N N22 4 0.2309 0.0887 0.2074 1
O O23 4 0.0536 0.1733 0.8544 1
O O24 4 0.0876 0.0443 0.7164 1
O O25 4 0.1060 0.6089 0.2034 1
O O26 4 0.1149 0.1942 0.5103 1
O O27 4 0.1415 0.5423 0.4523 1
O O28 4 0.2472 0.6547 0.6646 1
O O29 4 0.3003 0.5632 0.0868 1
O O30 4 0.3049 0.7272 0.3921 1
O O31 4 0.3450 0.2204 0.0066 1
O O32 4 0.4202 0.1391 0.7775 1
O O33 4 0.4338 0.7036 0.1691 1
O O34 4 0.4912 0.6147 0.9822 1
] | 0.851 | 0.2 | 0.2864 | 0.156 |
MP | Li2Nb2W2O13 | data_[Li4Nb4W4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.4054]
_cell_length_b [7.4707]
_cell_length_c [10.6248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Li2Nb2W2O13]
_chemical_formula_sum '[Li4 Nb4 W4 O26]'
_cell_volume [587.8058]
_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 0.2308 0.5000 0.0608 1
Nb Nb1 4 0.0000 0.2585 0.8652 1
W W2 4 0.2459 0.0000 0.1162 1
O O3 8 0.1870 0.3230 0.7514 1
O O4 8 0.1910 0.1903 0.0071 1
O O5 2 0.0000 0.0000 0.1796 1
O O6 2 0.0000 0.0000 0.6085 1
O O7 2 0.0000 0.0000 0.8170 1
O O8 2 0.0000 0.5000 0.5706 1
O O9 2 0.0000 0.5000 0.9559 1
] | 0.381 | 0.125 | 0.1709 | 0.11 |
MP | Li12CrNi3P4(CO7)4 | data_[Li12Cr1Ni3P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.4359]
_cell_length_b [6.4422]
_cell_length_c [9.9806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li12CrNi3P4(CO7)4]
_chemical_formula_sum '[Li12 Cr1 Ni3 P4 C4 O28]'
_cell_volume [540.5632]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2752 0.2702 0.8774 1
Li Li1 2 0.2755 0.2692 0.3720 1
Li Li2 2 0.7245 0.2292 0.1246 1
Li Li3 2 0.7249 0.2279 0.6244 1
Li Li4 1 0.0973 0.5000 0.6165 1
Li Li5 1 0.0986 0.5000 0.1166 1
Li Li6 1 0.8966 0.0000 0.3811 1
Li Li7 1 0.9040 0.0000 0.8841 1
Cr Cr8 1 0.3345 0.0000 0.6078 1
Ni Ni9 1 0.3342 0.0000 0.1026 1
Ni Ni10 1 0.6672 0.5000 0.3952 1
Ni Ni11 1 0.6688 0.5000 0.8977 1
P P12 1 0.4153 0.5000 0.1392 1
P P13 1 0.4165 0.5000 0.6400 1
P P14 1 0.5858 0.0000 0.3575 1
P P15 1 0.5907 0.0000 0.8638 1
C C16 1 0.0289 0.0000 0.6480 1
C C17 1 0.0408 0.0000 0.1493 1
C C18 1 0.9605 0.5000 0.3508 1
C C19 1 0.9609 0.5000 0.8510 1
O O20 2 0.3100 0.3127 0.0878 1
O O21 2 0.3105 0.3137 0.5885 1
O O22 2 0.6898 0.1873 0.4098 1
O O23 2 0.6922 0.1879 0.9184 1
O O24 1 0.0595 0.0000 0.5239 1
O O25 1 0.0778 0.0000 0.0256 1
O O26 1 0.1075 0.5000 0.3203 1
O O27 1 0.1078 0.5000 0.8196 1
O O28 1 0.1466 0.0000 0.7423 1
O O29 1 0.1576 0.0000 0.2437 1
O O30 1 0.4190 0.0000 0.4102 1
O O31 1 0.4199 0.0000 0.9117 1
O O32 1 0.4372 0.5000 0.2963 1
O O33 1 0.4390 0.5000 0.7968 1
O O34 1 0.5648 0.0000 0.2003 1
O O35 1 0.5774 0.0000 0.7076 1
O O36 1 0.5814 0.5000 0.0856 1
O O37 1 0.5817 0.5000 0.5845 1
O O38 1 0.8442 0.5000 0.7568 1
O O39 1 0.8446 0.5000 0.2560 1
O O40 1 0.8842 0.0000 0.6830 1
O O41 1 0.8946 0.0000 0.1798 1
O O42 1 0.9238 0.5000 0.4744 1
O O43 1 0.9255 0.5000 0.9746 1
] | 1.635 | 0.051 | 0.4116 | 0.0552 |
MP | Li4CrH8SO7 | data_[Li16Cr4H32S4O28]
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
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3578]
_cell_length_b [13.1541]
_cell_length_c [10.5429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li4CrH8SO7]
_chemical_formula_sum '[Li16 Cr4 H32 S4 O28]'
_cell_volume [717.4727]
_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 0.0130 0.6984 0.7592 1
Li Li1 4 0.2487 0.2197 0.4777 1
Li Li2 4 0.2515 0.0490 0.9921 1
Li Li3 4 0.4983 0.7168 0.2777 1
Cr Cr4 4 0.2497 0.6858 0.5166 1
H H5 4 0.1359 0.1418 0.1708 1
H H6 4 0.1457 0.6416 0.1205 1
H H7 4 0.2147 0.0407 0.3534 1
H H8 4 0.2335 0.5407 0.6860 1
H H9 4 0.2514 0.5684 0.3204 1
H H10 4 0.3345 0.6375 0.9379 1
H H11 4 0.3957 0.1194 0.8041 1
H H12 4 0.4802 0.5386 0.1393 1
S S13 4 0.0942 0.0264 0.5954 1
O O14 4 0.1078 0.1974 0.1070 1
O O15 4 0.1125 0.5760 0.6142 1
O O16 4 0.1316 0.7151 0.1363 1
O O17 4 0.3578 0.0791 0.3290 1
O O18 4 0.3748 0.5816 0.4051 1
O O19 4 0.3809 0.7050 0.9137 1
O O20 4 0.3904 0.1807 0.8553 1
] | 2.538 | 0.036 | 0.509 | 0.042 |
MP | Sr3Al2(HO)12 | data_[Sr24Al16H96O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [13.2036]
_cell_length_b [13.2036]
_cell_length_c [13.2036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Sr3Al2(HO)12]
_chemical_formula_sum '[Sr24 Al16 H96 O96]'
_cell_volume [2301.8252]
_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 24 0.0000 0.2500 0.1250 1
Al Al1 16 0.0000 0.0000 0.0000 1
H H2 96 0.0397 0.3482 0.4010 1
O O3 96 0.0277 0.9518 0.8643 1
] | 4.012 | 0.003 | 0.6185 | 0.0058 |
MP | Cd(N2Cl)6 | data_[Cd4N48Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.0828]
_cell_length_b [32.6877]
_cell_length_c [22.6665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1787]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cd(N2Cl)6]
_chemical_formula_sum '[Cd4 N48 Cl24]'
_cell_volume [13377.2428]
_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 0.2500 0.2500 0.5000 1
N N1 8 0.0308 0.4480 0.2499 1
N N2 8 0.0728 0.1773 0.9993 1
N N3 8 0.1208 0.1263 0.4935 1
N N4 8 0.1217 0.3738 0.4962 1
N N5 8 0.1253 0.1247 0.1046 1
N N6 8 0.2463 0.2503 0.7481 1
Cl Cl7 8 0.0734 0.3551 0.4408 1
Cl Cl8 8 0.0809 0.1383 0.4305 1
Cl Cl9 8 0.1768 0.2568 0.2141 1
] | 0.794 | 2.161 | 0.2747 | 0.6814 |
MP | Sr6B(PO4)5 | data_[Sr24B4P20O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4c2]
_cell_length_a [9.8943]
_cell_length_b [9.8943]
_cell_length_c [19.2386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [120]
_chemical_formula_structural [Sr6B(PO4)5]
_chemical_formula_sum '[Sr24 B4 P20 O80]'
_cell_volume [1883.3888]
_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 16 0.0047 0.1997 0.6645 1
Sr Sr1 8 0.2228 0.7228 0.0000 1
B B2 4 0.0000 0.5000 0.2500 1
P P3 16 0.0224 0.2954 0.8489 1
P P4 4 0.0000 0.0000 0.0000 1
O O5 16 0.0089 0.1646 0.3070 1
O O6 16 0.0274 0.1296 0.0441 1
O O7 16 0.0775 0.4015 0.7908 1
O O8 16 0.1002 0.3554 0.3856 1
O O9 16 0.1476 0.7243 0.3941 1
] | 4.812 | 0.0 | 0.6635 | 0.0 |
MP | Sr3TeO6 | data_[Sr9Te3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.0233]
_cell_length_b [6.0233]
_cell_length_c [14.8901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Sr3TeO6]
_chemical_formula_sum '[Sr9 Te3 O18]'
_cell_volume [467.8329]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 0.0000 0.0000 0.3814 1
Sr Sr1 3 0.0000 0.0000 0.6466 1
Sr Sr2 3 0.0000 0.0000 0.8817 1
Te Te3 3 0.0000 0.0000 0.1525 1
O O4 9 0.0503 0.6139 0.8983 1
O O5 9 0.0997 0.3671 0.7476 1
] | 3.059 | 0.022 | 0.5529 | 0.0285 |
MP | Al2ZnS4 | data_[Al6Zn3S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6957]
_cell_length_b [3.6957]
_cell_length_c [36.5814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Al2ZnS4]
_chemical_formula_sum '[Al6 Zn3 S12]'
_cell_volume [432.6950]
_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
[
Al Al0 6 0.0000 0.0000 0.2371 1
Zn Zn1 3 0.0000 0.0000 0.0000 1
S S2 6 0.0000 0.0000 0.1219 1
S S3 6 0.0000 0.0000 0.2978 1
] | 1.394 | 0.116 | 0.3787 | 0.104 |
MP | Na5Y4Si4O16F | data_[Na10Y8Si8O32F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [11.6938]
_cell_length_b [11.6938]
_cell_length_c [5.4567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Na5Y4Si4O16F]
_chemical_formula_sum '[Na10 Y8 Si8 O32 F2]'
_cell_volume [746.1751]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0894 0.3951 0.9905 1
Na Na1 2 0.0000 0.0000 0.5000 1
Y Y2 8 0.1159 0.8175 0.9763 1
Si Si3 8 0.1035 0.2472 0.4891 1
O O4 8 0.0335 0.2065 0.2424 1
O O5 8 0.0486 0.1869 0.7340 1
O O6 8 0.1094 0.3873 0.5165 1
O O7 8 0.2038 0.7644 0.5663 1
F F8 2 0.0000 0.0000 0.0000 1
] | 4.77 | 0.019 | 0.6614 | 0.0254 |
MP | NaMn(SiO3)2 | data_[Na4Mn4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.6607]
_cell_length_b [8.7542]
_cell_length_c [5.4343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaMn(SiO3)2]
_chemical_formula_sum '[Na4 Mn4 Si8 O24]'
_cell_volume [443.2027]
_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 0.2964 0.7500 1
Mn Mn1 4 0.0000 0.0956 0.2500 1
Si Si2 8 0.2062 0.4124 0.2535 1
O O3 8 0.1179 0.0760 0.6613 1
O O4 8 0.1392 0.2423 0.1965 1
O O5 8 0.1446 0.4933 0.4795 1
] | 2.885 | 0.011 | 0.539 | 0.0164 |
MP | MnH10S2(NO2)4 | data_[Mn1H10S2N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
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 [5.4934]
_cell_length_b [5.9276]
_cell_length_c [7.5281]
_cell_angle_alpha [91.8760]
_cell_angle_beta [104.4274]
_cell_angle_gamma [99.1581]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnH10S2(NO2)4]
_chemical_formula_sum '[Mn1 H10 S2 N4 O8]'
_cell_volume [233.7043]
_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 0.0000 0.0000 0.0000 1
H H1 2 0.0964 0.2994 0.7228 1
H H2 2 0.1157 0.9232 0.3808 1
H H3 2 0.2272 0.5496 0.1863 1
H H4 2 0.2899 0.6027 0.4200 1
H H5 2 0.4348 0.7881 0.2926 1
S S6 2 0.3639 0.7559 0.7761 1
N N7 2 0.0643 0.8110 0.2653 1
N N8 2 0.2666 0.6755 0.2923 1
O O9 2 0.1745 0.7338 0.8906 1
O O10 2 0.3056 0.5451 0.6476 1
O O11 2 0.3413 0.9613 0.6679 1
O O12 2 0.3726 0.2282 0.1025 1
] | 4.368 | 0.078 | 0.6395 | 0.0768 |
MP | Na2SbSO4F3 | data_[Na16Sb8S8O32F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
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 [Cmce]
_cell_length_a [15.2647]
_cell_length_b [7.3254]
_cell_length_c [11.2537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Na2SbSO4F3]
_chemical_formula_sum '[Na16 Sb8 S8 O32 F24]'
_cell_volume [1258.3785]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1180 0.0000 0.5000 1
Na Na1 8 0.2500 0.2198 0.7500 1
Sb Sb2 8 0.0000 0.1125 0.8372 1
S S3 8 0.1829 0.0000 0.0000 1
O O4 16 0.1248 0.1619 0.9765 1
O O5 16 0.2390 0.0345 0.1056 1
F F6 16 0.0919 0.1878 0.7192 1
F F7 8 0.0000 0.1231 0.3839 1
] | 4.434 | 0.0 | 0.6432 | 0.0 |
MP | NaAs3(PbO3)4 | data_[Na2As6Pb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.2270]
_cell_length_b [10.2270]
_cell_length_c [7.4435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [NaAs3(PbO3)4]
_chemical_formula_sum '[Na2 As6 Pb8 O24]'
_cell_volume [674.2252]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3333 0.6667 0.0077 1
As As1 6 0.0166 0.6227 0.7522 1
Pb Pb2 6 0.0017 0.2577 0.7487 1
Pb Pb3 2 0.3333 0.6667 0.4861 1
O O4 6 0.0846 0.7447 0.9321 1
O O5 6 0.0873 0.7406 0.5681 1
O O6 6 0.1032 0.5134 0.7524 1
O O7 6 0.1774 0.4855 0.2485 1
] | 3.41 | 0.0 | 0.5789 | 0.0 |
MP | CsCoPO4 | data_[Cs4Co4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.4367]
_cell_length_b [5.5457]
_cell_length_c [9.4864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CsCoPO4]
_chemical_formula_sum '[Cs4 Co4 P4 O16]'
_cell_volume [496.4518]
_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 2 0.0007 0.0015 0.8106 1
Cs Cs1 2 0.4932 0.5314 0.2940 1
Co Co2 2 0.1653 0.0011 0.4113 1
Co Co3 2 0.3249 0.5306 0.9191 1
P P4 2 0.1891 0.5018 0.5960 1
P P5 2 0.3076 0.0276 0.0848 1
O O6 2 0.0339 0.5225 0.6492 1
O O7 2 0.2166 0.6693 0.4673 1
O O8 2 0.2247 0.2369 0.5554 1
O O9 2 0.2397 0.2290 0.9914 1
O O10 2 0.2402 0.7812 0.0403 1
O O11 2 0.2759 0.0802 0.2416 1
O O12 2 0.2904 0.5782 0.7173 1
O O13 2 0.4687 0.0195 0.0622 1
] | 3.146 | 0.0 | 0.5595 | 0.0 |
MP | CdCuF4 | data_[Cd4Cu4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.4430]
_cell_length_b [5.4430]
_cell_length_c [10.4258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [CdCuF4]
_chemical_formula_sum '[Cd4 Cu4 F16]'
_cell_volume [308.8759]
_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 0.2500 1
Cu Cu1 4 0.0000 0.5000 0.0000 1
F F2 16 0.1803 0.3197 0.1278 1
] | 0.733 | 0.0 | 0.2616 | 0.0 |
MP | Na3BN2 | data_[Na12B4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7424]
_cell_length_b [7.9822]
_cell_length_c [7.9170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3449]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3BN2]
_chemical_formula_sum '[Na12 B4 N8]'
_cell_volume [338.0001]
_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 0.2412 0.0218 0.3779 1
Na Na1 4 0.2510 0.0315 0.9919 1
Na Na2 4 0.2576 0.7079 0.1867 1
B B3 4 0.2141 0.1780 0.6766 1
N N4 4 0.0110 0.2205 0.1297 1
N N5 4 0.4163 0.0754 0.7238 1
] | 1.649 | 0.0 | 0.4134 | 0.0 |
MP | HoInO3 | data_[Ho6In6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [6.3398]
_cell_length_b [6.3398]
_cell_length_c [12.3335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [HoInO3]
_chemical_formula_sum '[Ho6 In6 O18]'
_cell_volume [429.3013]
_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
[
Ho Ho0 4 0.3333 0.6667 0.2302 1
Ho Ho1 2 0.0000 0.0000 0.2656 1
In In2 6 0.0000 0.3333 0.9959 1
O O3 6 0.0000 0.3052 0.1688 1
O O4 6 0.0000 0.3637 0.8253 1
O O5 4 0.3333 0.6667 0.0277 1
O O6 2 0.0000 0.0000 0.4599 1
] | 1.978 | 0.01 | 0.4527 | 0.0152 |
MP | CsLa(SO6)2 | data_[Cs4La4S8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5254]
_cell_length_b [20.2958]
_cell_length_c [8.8937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2035]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsLa(SO6)2]
_chemical_formula_sum '[Cs4 La4 S8 O48]'
_cell_volume [1176.9908]
_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 0.1355 0.2091 0.1322 1
La La1 4 0.3833 0.6354 0.7119 1
S S2 4 0.1820 0.0696 0.7907 1
S S3 4 0.3806 0.7156 0.1060 1
O O4 4 0.0196 0.6052 0.6845 1
O O5 4 0.1486 0.5003 0.2678 1
O O6 4 0.1762 0.0753 0.3372 1
O O7 4 0.1940 0.6083 0.4641 1
O O8 4 0.1943 0.7425 0.6325 1
O O9 4 0.2759 0.1036 0.6594 1
O O10 4 0.2988 0.0312 0.2981 1
O O11 4 0.2992 0.5236 0.8767 1
O O12 4 0.3266 0.0836 0.9231 1
O O13 4 0.3636 0.6895 0.9486 1
O O14 4 0.4086 0.6629 0.2156 1
O O15 4 0.4421 0.2357 0.8832 1
] | 0.456 | 0.646 | 0.1929 | 0.3488 |
MP | Sr2AlCO3F5 | data_[Sr8Al4C4O12F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5198]
_cell_length_b [8.8546]
_cell_length_c [13.6569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2873]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2AlCO3F5]
_chemical_formula_sum '[Sr8 Al4 C4 O12 F20]'
_cell_volume [643.8655]
_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 0.3049 0.6408 0.0885 1
Sr Sr1 4 0.3079 0.1089 0.0985 1
Al Al2 4 0.1969 0.6280 0.8304 1
C C3 4 0.1742 0.1247 0.8614 1
O O4 4 0.0036 0.1238 0.9112 1
O O5 4 0.1180 0.1290 0.7633 1
O O6 4 0.4099 0.1211 0.9124 1
F F7 4 0.0864 0.0063 0.4112 1
F F8 4 0.1060 0.7244 0.4087 1
F F9 4 0.3254 0.0275 0.2737 1
F F10 4 0.3301 0.7266 0.2661 1
F F11 4 0.4898 0.1287 0.5700 1
] | 5.411 | 0.0 | 0.693 | 0.0 |
MP | LiMnF3 | data_[Li18Mn18F54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.9193]
_cell_length_b [14.9193]
_cell_length_c [7.6536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li18 Mn18 F54]'
_cell_volume [1475.3578]
_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
[
Li Li0 18 0.0164 0.1816 0.8993 1
Mn Mn1 18 0.0466 0.2618 0.2680 1
F F2 18 0.0127 0.4186 0.6787 1
F F3 18 0.0306 0.8757 0.8646 1
F F4 18 0.0703 0.8163 0.2887 1
] | 2.576 | 0.094 | 0.5125 | 0.0886 |
MP | Na2VBAsO7 | data_[Na4V2B2As2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6019]
_cell_length_b [6.5827]
_cell_length_c [9.3708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6705]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2VBAsO7]
_chemical_formula_sum '[Na4 V2 B2 As2 O14]'
_cell_volume [344.8435]
_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 0.2638 0.0086 0.2026 1
V V1 2 0.2819 0.7500 0.6692 1
B B2 2 0.2234 0.7500 0.9213 1
As As3 2 0.2219 0.2500 0.5577 1
O O4 4 0.3060 0.0449 0.6645 1
O O5 2 0.0427 0.7500 0.8039 1
O O6 2 0.0841 0.7500 0.4768 1
O O7 2 0.1891 0.7500 0.0579 1
O O8 2 0.3722 0.2500 0.4052 1
O O9 2 0.4462 0.7500 0.8537 1
] | 1.553 | 0.086 | 0.4008 | 0.0827 |
MP | Cs4CO4 | data_[Cs12C3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7597]
_cell_length_b [8.7597]
_cell_length_c [11.0417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Cs4CO4]
_chemical_formula_sum '[Cs12 C3 O12]'
_cell_volume [733.7450]
_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 9 0.0248 0.5408 0.4106 1
Cs Cs1 3 0.0000 0.0000 0.4392 1
C C2 3 0.0000 0.0000 0.1742 1
O O3 9 0.0785 0.1788 0.2171 1
O O4 3 0.0000 0.0000 0.0429 1
] | 1.662 | 0.25 | 0.4151 | 0.1834 |
MP | K2U(SO6)2 | data_[K8U4S8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.0271]
_cell_length_b [11.7528]
_cell_length_c [7.3028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2U(SO6)2]
_chemical_formula_sum '[K8 U4 S8 O48]'
_cell_volume [1203.9292]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0714 0.0309 0.2596 1
U U1 4 0.2445 0.7500 0.0905 1
S S2 8 0.1751 0.5310 0.7575 1
O O3 8 0.1066 0.0085 0.8949 1
O O4 8 0.1269 0.5671 0.5884 1
O O5 8 0.2374 0.6242 0.8316 1
O O6 8 0.2451 0.0646 0.7112 1
O O7 4 0.0698 0.2500 0.1004 1
O O8 4 0.1147 0.7500 0.1061 1
O O9 4 0.1269 0.2500 0.5640 1
O O10 4 0.2471 0.7500 0.4056 1
] | 0.045 | 0.237 | 0.0347 | 0.1765 |
MP | Li6CaCeO6 | data_[Li12Ca2Ce2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Ce 1.1200 1.8500 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [5.8673]
_cell_length_b [5.8673]
_cell_length_c [10.7425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Li6CaCeO6]
_chemical_formula_sum '[Li12 Ca2 Ce2 O12]'
_cell_volume [320.2646]
_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 12 0.0587 0.3686 0.0648 1
Ca Ca1 2 0.0000 0.0000 0.2500 1
Ce Ce2 2 0.3333 0.6667 0.7500 1
O O3 12 0.0439 0.3470 0.8806 1
] | 2.421 | 0.024 | 0.4982 | 0.0305 |
MP | Cd7GeN6 | data_[Cd28Ge4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.2710]
_cell_length_b [6.0047]
_cell_length_c [13.7405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cd7GeN6]
_chemical_formula_sum '[Cd28 Ge4 N24]'
_cell_volume [847.4314]
_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 16 0.2198 0.1995 0.6193 1
Cd Cd1 8 0.0000 0.2540 0.0322 1
Cd Cd2 4 0.0000 0.3987 0.7500 1
Ge Ge3 4 0.0000 0.1139 0.2500 1
N N4 8 0.0000 0.0722 0.6374 1
N N5 8 0.1453 0.3087 0.2500 1
N N6 8 0.1690 0.5000 0.0000 1
] | 0.061 | 0.38 | 0.044 | 0.246 |
MP | GaSbO4 | data_[Ga2Sb2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.4577]
_cell_length_b [6.7292]
_cell_length_c [3.1009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [GaSbO4]
_chemical_formula_sum '[Ga2 Sb2 O8]'
_cell_volume [134.7483]
_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
[
Ga Ga0 2 0.0000 0.5000 0.5000 1
Sb Sb1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.1941 0.5000 1
O O3 4 0.1926 0.5000 0.0000 1
] | 0.797 | 0.0 | 0.2753 | 0.0 |
MP | CsHo(WO4)2 | data_[Cs4Ho4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ho 1.2300 1.7500 1.0410
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9583]
_cell_length_b [10.6912]
_cell_length_c [7.5700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.0305]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsHo(WO4)2]
_chemical_formula_sum '[Cs4 Ho4 W8 O32]'
_cell_volume [679.0856]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.1978 0.7500 1
Ho Ho1 4 0.0000 0.2234 0.2500 1
W W2 8 0.1930 0.4943 0.2174 1
O O3 8 0.0189 0.3902 0.4639 1
O O4 8 0.1341 0.0850 0.2007 1
O O5 8 0.1853 0.4349 0.9353 1
O O6 8 0.2162 0.1555 0.6237 1
] | 3.435 | 0.0 | 0.5807 | 0.0 |
MP | RbMgF3 | data_[Rb6Mg6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9294]
_cell_length_b [5.9294]
_cell_length_c [14.4382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [RbMgF3]
_chemical_formula_sum '[Rb6 Mg6 F18]'
_cell_volume [439.6105]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.3333 0.6667 0.0982 1
Rb Rb1 2 0.0000 0.0000 0.2500 1
Mg Mg2 4 0.3333 0.6667 0.8476 1
Mg Mg3 2 0.0000 0.0000 0.0000 1
F F4 12 0.1660 0.3320 0.5799 1
F F5 6 0.0419 0.5209 0.7500 1
] | 6.667 | 0.006 | 0.7459 | 0.0101 |
MP | Na2CdO2 | data_[Na16Cd8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.3881]
_cell_length_b [9.4017]
_cell_length_c [9.4094]
_cell_angle_alpha [109.6651]
_cell_angle_beta [109.3527]
_cell_angle_gamma [109.2869]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2CdO2]
_chemical_formula_sum '[Na16 Cd8 O16]'
_cell_volume [640.1798]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0154 0.9658 0.7375 1
Na Na1 1 0.0456 0.7759 0.0344 1
Na Na2 1 0.2362 0.2791 0.7363 1
Na Na3 1 0.2674 0.4839 0.5353 1
Na Na4 1 0.2728 0.2637 0.2298 1
Na Na5 1 0.2749 0.5366 0.0474 1
Na Na6 1 0.4504 0.9867 0.2252 1
Na Na7 1 0.4588 0.2334 0.0087 1
Na Na8 1 0.4901 0.7219 0.4553 1
Na Na9 1 0.5489 0.0137 0.7735 1
Na Na10 1 0.7331 0.7368 0.7668 1
Na Na11 1 0.7465 0.5140 0.4668 1
Na Na12 1 0.7623 0.2203 0.2327 1
Na Na13 1 0.7683 0.7286 0.2783 1
Na Na14 1 0.9658 0.4563 0.7323 1
Na Na15 1 0.9860 0.0359 0.2572 1
Cd Cd16 1 0.0304 0.5399 0.2770 1
Cd Cd17 1 0.2170 0.9557 0.4868 1
Cd Cd18 1 0.2241 0.7727 0.7680 1
Cd Cd19 1 0.5142 0.2803 0.5426 1
Cd Cd20 1 0.5387 0.7607 0.9967 1
Cd Cd21 1 0.7217 0.4666 0.9537 1
Cd Cd22 1 0.7701 0.0403 0.5051 1
Cd Cd23 1 0.9627 0.2223 0.9614 1
O O24 1 0.0016 0.0042 0.4998 1
O O25 1 0.0280 0.2867 0.2391 1
O O26 1 0.2123 0.2516 0.9679 1
O O27 1 0.2529 0.0350 0.2995 1
O O28 1 0.2626 0.5504 0.7923 1
O O29 1 0.2696 0.7549 0.5299 1
O O30 1 0.4715 0.2221 0.7444 1
O O31 1 0.4921 0.9842 0.9885 1
O O32 1 0.5049 0.4953 0.5025 1
O O33 1 0.5427 0.7904 0.2538 1
O O34 1 0.7143 0.2417 0.4718 1
O O35 1 0.7538 0.4637 0.2077 1
O O36 1 0.7555 0.9777 0.7137 1
O O37 1 0.7725 0.7393 0.0249 1
O O38 1 0.9756 0.7178 0.7498 1
O O39 1 0.9887 0.4938 0.0055 1
] | 0.785 | 0.0 | 0.2728 | 0.0 |
MP | La2SiS5 | data_[La8Si4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6563]
_cell_length_b [12.6976]
_cell_length_c [7.9421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2SiS5]
_chemical_formula_sum '[La8 Si4 S20]'
_cell_volume [756.9204]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.2606 0.0950 0.9548 1
La La1 4 0.3362 0.6649 0.8671 1
Si Si2 4 0.1702 0.1166 0.4037 1
S S3 4 0.0235 0.7266 0.0509 1
S S4 4 0.0797 0.5012 0.7179 1
S S5 4 0.3249 0.0299 0.6114 1
S S6 4 0.3622 0.6213 0.5036 1
S S7 4 0.3727 0.2025 0.3059 1
] | 2.341 | 0.0 | 0.4905 | 0.0 |
MP | Co2Te3O8 | data_[Co8Te12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8859]
_cell_length_b [5.2315]
_cell_length_c [11.6767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9999]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Co2Te3O8]
_chemical_formula_sum '[Co8 Te12 O32]'
_cell_volume [777.4592]
_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 8 0.2297 0.2012 0.8494 1
Te Te1 8 0.1354 0.1949 0.5531 1
Te Te2 4 0.0000 0.1530 0.2500 1
O O3 8 0.0826 0.0717 0.8575 1
O O4 8 0.1124 0.1239 0.1369 1
O O5 8 0.1963 0.3733 0.6917 1
O O6 8 0.2371 0.4914 0.4689 1
] | 2.481 | 0.0 | 0.5038 | 0.0 |
MP | Mo2P2O11 | data_[Mo4P4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4377]
_cell_length_b [7.6070]
_cell_length_c [9.1537]
_cell_angle_alpha [74.8104]
_cell_angle_beta [89.8334]
_cell_angle_gamma [89.9004]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mo2P2O11]
_chemical_formula_sum '[Mo4 P4 O22]'
_cell_volume [432.6111]
_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
[
Mo Mo0 2 0.2467 0.3914 0.7049 1
Mo Mo1 2 0.2478 0.1842 0.1393 1
P P2 2 0.2511 0.5092 0.3293 1
P P3 2 0.2512 0.9300 0.8837 1
O O4 2 0.0585 0.8032 0.8920 1
O O5 2 0.0625 0.6387 0.3049 1
O O6 2 0.2404 0.0425 0.3156 1
O O7 2 0.2419 0.6237 0.6420 1
O O8 2 0.2468 0.0936 0.7489 1
O O9 2 0.2485 0.3633 0.4799 1
O O10 2 0.2487 0.3562 0.9067 1
O O11 2 0.2495 0.4122 0.1960 1
O O12 2 0.2547 0.9824 0.0378 1
O O13 2 0.4435 0.6335 0.3069 1
O O14 2 0.4442 0.8054 0.8843 1
] | 1.992 | 0.001 | 0.4543 | 0.0024 |
MP | Li2Cr(CO3)2 | data_[Li4Cr2C4O12]
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
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 [5.2531]
_cell_length_b [7.8475]
_cell_length_c [7.1602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0902]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Cr(CO3)2]
_chemical_formula_sum '[Li4 Cr2 C4 O12]'
_cell_volume [267.3198]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0972 0.0719 0.7300 1
Cr Cr1 2 0.5000 0.0000 0.5000 1
C C2 4 0.3446 0.7288 0.6509 1
O O3 4 0.2064 0.6263 0.0915 1
O O4 4 0.2386 0.6052 0.7153 1
O O5 4 0.4177 0.2157 0.8590 1
] | 2.442 | 0.227 | 0.5002 | 0.1711 |
MP | Pb(CO2)2 | data_[Pb2C4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
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 [5.7288]
_cell_length_b [5.7558]
_cell_length_c [7.1272]
_cell_angle_alpha [70.7906]
_cell_angle_beta [88.3603]
_cell_angle_gamma [65.3641]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Pb(CO2)2]
_chemical_formula_sum '[Pb2 C4 O8]'
_cell_volume [200.1075]
_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
[
Pb Pb0 2 0.2590 0.8917 0.2607 1
C C1 2 0.1244 0.3752 0.4996 1
C C2 2 0.3585 0.5440 0.9550 1
O O3 2 0.1265 0.1421 0.5733 1
O O4 2 0.1808 0.7507 0.9845 1
O O5 2 0.3136 0.4180 0.4251 1
O O6 2 0.3230 0.4085 0.8611 1
] | 2.787 | 0.063 | 0.5308 | 0.0651 |
MP | Li5BiS4 | data_[Li10Bi2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.9473]
_cell_length_b [7.2307]
_cell_length_c [13.5037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li5BiS4]
_chemical_formula_sum '[Li10 Bi2 S8]'
_cell_volume [385.4198]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.2051 0.8198 1
Li Li1 2 0.0000 0.0000 0.5000 1
Bi Bi2 2 0.0000 0.5000 0.5000 1
S S3 4 0.0000 0.2749 0.0000 1
S S4 4 0.0000 0.5000 0.2863 1
] | 1.874 | 0.045 | 0.4409 | 0.0501 |
MP | Na3ClO | data_[Na3Cl1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.5383]
_cell_length_b [4.5383]
_cell_length_c [4.5383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Na3ClO]
_chemical_formula_sum '[Na3 Cl1 O1]'
_cell_volume [93.4704]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.5000 1
Cl Cl1 1 0.5000 0.5000 0.5000 1
O O2 1 0.0000 0.0000 0.0000 1
] | 2.03 | 0.0 | 0.4584 | 0.0 |
MP | Rb2Si(S2O7)3 | data_[Rb4Si2S12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [9.7771]
_cell_length_b [9.7771]
_cell_length_c [11.5137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Rb2Si(S2O7)3]
_chemical_formula_sum '[Rb4 Si2 S12 O42]'
_cell_volume [953.1660]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3333 0.6667 0.1211 1
Rb Rb1 2 0.3333 0.6667 0.5650 1
Si Si2 2 0.0000 0.0000 0.2380 1
S S3 6 0.0872 0.3296 0.3379 1
S S4 6 0.1399 0.7999 0.8486 1
O O5 6 0.0149 0.6652 0.5751 1
O O6 6 0.0238 0.3479 0.2076 1
O O7 6 0.0694 0.1675 0.8561 1
O O8 6 0.0715 0.1673 0.3323 1
O O9 6 0.1433 0.7438 0.9627 1
O O10 6 0.1619 0.4290 0.7694 1
O O11 6 0.2034 0.7507 0.3349 1
] | 5.254 | 0.0 | 0.6856 | 0.0 |
MP | Ni(PS3)2 | data_[Ni2P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.8243]
_cell_length_b [10.0858]
_cell_length_c [6.9733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6174]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ni(PS3)2]
_chemical_formula_sum '[Ni2 P4 S12]'
_cell_volume [394.5053]
_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 0.6667 0.0000 1
P P1 4 0.0529 0.0000 0.1625 1
S S2 4 0.2185 0.8209 0.2334 1
S S3 4 0.2280 0.6613 0.7675 1
S S4 4 0.2346 0.5178 0.2323 1
] | 0.349 | 0.093 | 0.1609 | 0.0879 |
MP | CaHfS3 | data_[Ca4Hf4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0179]
_cell_length_b [9.5982]
_cell_length_c [6.5603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaHfS3]
_chemical_formula_sum '[Ca4 Hf4 S12]'
_cell_volume [441.8930]
_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 0.0893 0.2500 0.0281 1
Hf Hf1 4 0.0000 0.0000 0.5000 1
S S2 8 0.1904 0.5612 0.8166 1
S S3 4 0.0327 0.7500 0.3802 1
] | 1.524 | 0.037 | 0.3969 | 0.0429 |
MP | Li7Cr3(SiO6)2 | data_[Li14Cr6Si4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.9452]
_cell_length_b [8.5648]
_cell_length_c [9.8239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li7Cr3(SiO6)2]
_chemical_formula_sum '[Li14 Cr6 Si4 O24]'
_cell_volume [410.1869]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2453 0.1638 0.2443 1
Li Li1 4 0.2461 0.0000 0.7557 1
Li Li2 2 0.0000 0.0000 0.0000 1
Cr Cr3 4 0.0000 0.1668 0.5000 1
Cr Cr4 2 0.0000 0.5000 0.5000 1
Si Si5 4 0.0000 0.3333 0.0000 1
O O6 8 0.1280 0.3333 0.3826 1
O O7 8 0.1525 0.1869 0.8969 1
O O8 4 0.0918 0.5000 0.8969 1
O O9 4 0.1267 0.0000 0.3804 1
] | 3.344 | 0.07 | 0.5742 | 0.0706 |
MP | Li2Mn3(P2O7)2 | data_[Li2Mn3P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6670]
_cell_length_b [6.9960]
_cell_length_c [7.5097]
_cell_angle_alpha [73.9586]
_cell_angle_beta [81.9547]
_cell_angle_gamma [67.6694]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Mn3(P2O7)2]
_chemical_formula_sum '[Li2 Mn3 P4 O14]'
_cell_volume [264.4755]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3533 0.9734 0.3085 1
Mn Mn1 2 0.2073 0.5075 0.3160 1
Mn Mn2 1 0.0000 0.0000 0.0000 1
P P3 2 0.1942 0.7334 0.6589 1
P P4 2 0.3498 0.3111 0.9337 1
O O5 2 0.0274 0.9373 0.7154 1
O O6 2 0.0581 0.6438 0.5555 1
O O7 2 0.1702 0.2364 0.8565 1
O O8 2 0.2604 0.5657 0.8612 1
O O9 2 0.3328 0.2707 0.1438 1
O O10 2 0.3708 0.7724 0.1456 1
O O11 2 0.4452 0.7376 0.5534 1
] | 3.758 | 0.029 | 0.6025 | 0.0354 |
MP | Ca3Si2(H3O5)2 | data_[Ca12Si8H24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [Cc]
_cell_length_a [16.3690]
_cell_length_b [5.6869]
_cell_length_c [11.6860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ca3Si2(H3O5)2]
_chemical_formula_sum '[Ca12 Si8 H24 O40]'
_cell_volume [879.2253]
_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 0.1621 0.3053 0.2128 1
Ca Ca1 4 0.2862 0.2820 0.0403 1
Ca Ca2 4 0.3479 0.7885 0.2931 1
Si Si3 4 0.1384 0.8078 0.0035 1
Si Si4 4 0.3862 0.2677 0.5029 1
H H5 4 0.0138 0.0162 0.5032 1
H H6 4 0.0675 0.2613 0.6598 1
H H7 4 0.1012 0.1204 0.7975 1
H H8 4 0.4627 0.1988 0.3730 1
H H9 4 0.4891 0.3480 0.7372 1
H H10 4 0.4916 0.1334 0.2672 1
O O11 4 0.0295 0.1907 0.4921 1
O O12 4 0.0966 0.2884 0.7621 1
O O13 4 0.1053 0.1499 0.3428 1
O O14 4 0.1989 0.5640 0.0820 1
O O15 4 0.2088 0.9734 0.6093 1
O O16 4 0.3127 0.5178 0.8971 1
O O17 4 0.3287 0.9838 0.9443 1
O O18 4 0.4113 0.3455 0.6606 1
O O19 4 0.4331 0.1384 0.2726 1
O O20 4 0.4941 0.2708 0.5224 1
] | 4.74 | 0.007 | 0.6598 | 0.0115 |
MP | Ca3AlAs3 | data_[Ca12Al4As12]
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
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3056]
_cell_length_b [4.2192]
_cell_length_c [13.4855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3AlAs3]
_chemical_formula_sum '[Ca12 Al4 As12]'
_cell_volume [700.1571]
_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 0.0660 0.2500 0.1073 1
Ca Ca1 4 0.1475 0.7500 0.5008 1
Ca Ca2 4 0.2279 0.7500 0.7874 1
Al Al3 4 0.0608 0.2500 0.7025 1
As As4 4 0.0414 0.2500 0.3513 1
As As5 4 0.1038 0.2500 0.8855 1
As As6 4 0.2473 0.2500 0.6245 1
] | 0.73 | 0.0 | 0.261 | 0.0 |
MP | Sr(C4N3)2 | data_[Sr2C16N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [8.4223]
_cell_length_b [5.8125]
_cell_length_c [11.5122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [Sr(C4N3)2]
_chemical_formula_sum '[Sr2 C16 N12]'
_cell_volume [563.5820]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
C C1 8 0.1432 0.3168 0.6207 1
C C2 4 0.0000 0.4089 0.2581 1
C C3 4 0.0000 0.4112 0.6606 1
N N4 8 0.2383 0.2360 0.9137 1
N N5 4 0.0000 0.2599 0.1894 1
] | 3.244 | 0.247 | 0.5669 | 0.1818 |
MP | LiFePO4 | data_[Li4Fe4P4O16]
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 [Cmcm]
_cell_length_a [5.6159]
_cell_length_b [8.3813]
_cell_length_c [6.2391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiFePO4]
_chemical_formula_sum '[Li4 Fe4 P4 O16]'
_cell_volume [293.6665]
_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 0.3365 0.7500 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
P P2 4 0.0000 0.3494 0.2500 1
O O3 8 0.0000 0.2457 0.0462 1
O O4 8 0.2228 0.4635 0.2500 1
] | 3.575 | 0.016 | 0.5903 | 0.0221 |
MP | Li4TiFe5O12 | data_[Li8Ti2Fe10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.1653]
_cell_length_b [8.9031]
_cell_length_c [10.2674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4TiFe5O12]
_chemical_formula_sum '[Li8 Ti2 Fe10 O24]'
_cell_volume [472.0759]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1100 0.2449 0.7504 1
Ti Ti1 2 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.0000 0.1643 0.5000 1
Fe Fe3 4 0.0000 0.3365 0.0000 1
Fe Fe4 2 0.0000 0.5000 0.5000 1
O O5 8 0.1504 0.3326 0.3932 1
O O6 8 0.1593 0.1682 0.1080 1
O O7 4 0.1849 0.5000 0.0971 1
O O8 4 0.1849 0.0000 0.4051 1
] | 0.343 | 0.114 | 0.1589 | 0.1026 |
MP | H19C6N7O4 | data_[H38C12N14O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6673]
_cell_length_b [10.0864]
_cell_length_c [11.0728]
_cell_angle_alpha [65.4460]
_cell_angle_beta [79.7057]
_cell_angle_gamma [71.1374]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H19C6N7O4]
_chemical_formula_sum '[H38 C12 N14 O8]'
_cell_volume [736.0792]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0230 0.6027 0.5734 1
H H1 2 0.0820 0.0035 0.3352 1
H H2 2 0.0857 0.8582 0.4945 1
H H3 2 0.1427 0.4785 0.3122 1
H H4 2 0.1830 0.2675 0.1135 1
H H5 2 0.2044 0.9387 0.9263 1
H H6 2 0.2060 0.9331 0.1503 1
H H7 2 0.2198 0.3283 0.8417 1
H H8 2 0.2219 0.6828 0.8082 1
H H9 2 0.2332 0.2063 0.6007 1
H H10 2 0.2531 0.4090 0.1334 1
H H11 2 0.2674 0.7387 0.1756 1
H H12 2 0.2976 0.3390 0.6391 1
H H13 2 0.2979 0.9450 0.7653 1
H H14 2 0.3408 0.6165 0.6278 1
H H15 2 0.3515 0.6007 0.9535 1
H H16 2 0.4390 0.5156 0.3656 1
H H17 2 0.4474 0.9120 0.8882 1
H H18 2 0.4672 0.1721 0.6320 1
C C19 2 0.0668 0.3186 0.2765 1
C C20 2 0.1792 0.7800 0.3448 1
C C21 2 0.2320 0.2053 0.8885 1
C C22 2 0.3096 0.9735 0.8483 1
C C23 2 0.3224 0.2181 0.6608 1
C C24 2 0.4770 0.5322 0.8016 1
N N25 2 0.0603 0.4082 0.3416 1
N N26 2 0.1117 0.8906 0.3937 1
N N27 2 0.1782 0.3323 0.1655 1
N N28 2 0.2165 0.8228 0.2121 1
N N29 2 0.2817 0.1367 0.8016 1
N N30 2 0.3394 0.6144 0.8580 1
N N31 2 0.4558 0.5459 0.6777 1
O O32 2 0.0320 0.7737 0.6821 1
O O33 2 0.2008 0.1411 0.0108 1
O O34 2 0.2068 0.6404 0.4214 1
O O35 2 0.3758 0.5554 0.1381 1
] | 4.794 | 0.048 | 0.6626 | 0.0526 |
MP | K3SbO4 | data_[K6Sb2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.6362]
_cell_length_b [7.4766]
_cell_length_c [5.7803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4844]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [K3SbO4]
_chemical_formula_sum '[K6 Sb2 O8]'
_cell_volume [271.9994]
_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 0.1088 0.7500 1
K K1 2 0.0000 0.3746 0.2500 1
K K2 2 0.5000 0.3887 0.7500 1
Sb Sb3 2 0.5000 0.1133 0.2500 1
O O4 4 0.2915 0.2957 0.0715 1
O O5 4 0.3315 0.0873 0.5057 1
] | 1.84 | 0.0 | 0.4369 | 0.0 |
MP | Li2CoSiO4 | data_[Li8Co4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.3599]
_cell_length_b [7.6391]
_cell_length_c [6.3046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Li2CoSiO4]
_chemical_formula_sum '[Li8 Co4 Si4 O16]'
_cell_volume [354.4680]
_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 0.3130 0.2500 1
Li Li1 4 0.1813 0.0000 0.0000 1
Co Co2 4 0.0000 0.3213 0.7500 1
Si Si3 4 0.1759 0.0000 0.5000 1
O O4 8 0.0374 0.1709 0.5010 1
O O5 8 0.1969 0.4985 0.2160 1
] | 2.853 | 0.01 | 0.5364 | 0.0152 |
MP | Li2TiCuO4 | data_[Li8Ti4Cu4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.7283]
_cell_length_b [5.7882]
_cell_length_c [9.2666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li2TiCuO4]
_chemical_formula_sum '[Li8 Ti4 Cu4 O16]'
_cell_volume [307.2504]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Li Li1 4 0.2500 0.2500 0.7500 1
Ti Ti2 4 0.0000 0.0000 0.0000 1
Cu Cu3 4 0.2500 0.2500 0.2500 1
O O4 8 0.0000 0.0174 0.2177 1
O O5 8 0.2356 0.2500 0.9831 1
] | 0.108 | 0.087 | 0.0683 | 0.0835 |
MP | SnIBr | data_[Sn4I4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9169]
_cell_length_b [4.4403]
_cell_length_c [11.5990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SnIBr]
_chemical_formula_sum '[Sn4 I4 Br4]'
_cell_volume [459.2500]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.1222 0.2500 0.1471 1
I I1 4 0.0106 0.2500 0.6942 1
Br Br2 4 0.1624 0.7500 0.9573 1
] | 2.349 | 0.019 | 0.4913 | 0.0254 |
MP | SrN6 | data_[Sr8N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [6.1843]
_cell_length_b [11.6472]
_cell_length_c [12.1037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [SrN6]
_chemical_formula_sum '[Sr8 N48]'
_cell_volume [871.8249]
_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 0.0000 0.0000 0.5000 1
N N1 32 0.1009 0.1863 0.3750 1
N N2 16 0.0000 0.0000 0.1260 1
] | 3.668 | 0.009 | 0.5966 | 0.014 |
MP | BaSi(HO2)2 | data_[Ba4Si4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [P-1]
_cell_length_a [7.1979]
_cell_length_b [7.5542]
_cell_length_c [7.7029]
_cell_angle_alpha [89.9169]
_cell_angle_beta [89.6760]
_cell_angle_gamma [78.1444]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaSi(HO2)2]
_chemical_formula_sum '[Ba4 Si4 H8 O16]'
_cell_volume [409.8996]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0834 0.7865 0.2049 1
Ba Ba1 2 0.4141 0.7180 0.7052 1
Si Si2 2 0.0945 0.2564 0.2644 1
Si Si3 2 0.4050 0.2516 0.7643 1
H H4 2 0.0975 0.5330 0.5663 1
H H5 2 0.2268 0.4158 0.9902 1
H H6 2 0.2734 0.0980 0.4908 1
H H7 2 0.4058 0.9653 0.0786 1
O O8 2 0.0311 0.8381 0.8643 1
O O9 2 0.0440 0.6624 0.5586 1
O O10 2 0.2008 0.4094 0.1877 1
O O11 2 0.2509 0.4220 0.8574 1
O O12 2 0.2546 0.0908 0.3575 1
O O13 2 0.2943 0.1012 0.6898 1
O O14 2 0.4568 0.8369 0.0619 1
O O15 2 0.4662 0.6598 0.3677 1
] | 4.351 | 0.04 | 0.6385 | 0.0456 |
MP | Li3P | data_[Li6P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2359]
_cell_length_b [4.2359]
_cell_length_c [7.5707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Li3P]
_chemical_formula_sum '[Li6 P2]'
_cell_volume [117.6388]
_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 0.3333 0.6667 0.5841 1
Li Li1 2 0.0000 0.0000 0.2500 1
P P2 2 0.3333 0.6667 0.2500 1
] | 0.7 | 0.0 | 0.2543 | 0.0 |
MP | Si2Hg6O7 | data_[Si4Hg12O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9690]
_cell_length_b [7.9074]
_cell_length_c [6.2485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Si2Hg6O7]
_chemical_formula_sum '[Si4 Hg12 O14]'
_cell_volume [547.9577]
_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 4 0.1473 0.5000 0.1055 1
Hg Hg1 8 0.1171 0.2407 0.5819 1
Hg Hg2 4 0.1149 0.0000 0.0419 1
O O3 8 0.1923 0.3268 0.2626 1
O O4 4 0.1937 0.5000 0.8853 1
O O5 2 0.0000 0.5000 0.0000 1
] | 1.512 | 0.0 | 0.3953 | 0.0 |
MP | La2GeI2 | data_[La2Ge1I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ge 2.0100 1.2500 0.7700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.4989]
_cell_length_b [4.4989]
_cell_length_c [11.0376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [La2GeI2]
_chemical_formula_sum '[La2 Ge1 I2]'
_cell_volume [193.4692]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.3333 0.6667 0.3470 1
Ge Ge1 1 0.0000 0.0000 0.5000 1
I I2 2 0.3333 0.6667 0.8393 1
] | 0.352 | 0.003 | 0.1618 | 0.0058 |
MP | NdTa3O9 | data_[Nd10Ta30O90]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.8121]
_cell_length_b [12.6091]
_cell_length_c [14.8639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdTa3O9]
_chemical_formula_sum '[Nd10 Ta30 O90]'
_cell_volume [1877.3368]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2347 0.6459 0.8542 1
Nd Nd1 4 0.3312 0.5016 0.4988 1
Nd Nd2 2 0.0000 0.0000 0.0000 1
Ta Ta3 4 0.0243 0.5802 0.2873 1
Ta Ta4 4 0.1138 0.2106 0.9196 1
Ta Ta5 4 0.1661 0.0046 0.5044 1
Ta Ta6 4 0.2193 0.7124 0.5795 1
Ta Ta7 4 0.3077 0.0798 0.2100 1
Ta Ta8 4 0.3599 0.5809 0.2891 1
Ta Ta9 4 0.4452 0.2103 0.9192 1
Ta Ta10 2 0.5000 0.0000 0.5000 1
O O11 4 0.0006 0.2245 0.2749 1
O O12 4 0.0514 0.6915 0.5763 1
O O13 4 0.0789 0.5092 0.8396 1
O O14 4 0.0819 0.0601 0.8676 1
O O15 4 0.1239 0.6300 0.4395 1
O O16 4 0.1280 0.0727 0.1925 1
O O17 4 0.1632 0.1546 0.4908 1
O O18 4 0.1793 0.6609 0.9903 1
O O19 4 0.2045 0.1323 0.0599 1
O O20 4 0.2050 0.5758 0.3087 1
O O21 4 0.2555 0.5608 0.6310 1
O O22 4 0.2728 0.5090 0.1550 1
O O23 4 0.2833 0.1974 0.9247 1
O O24 4 0.2997 0.7252 0.2231 1
O O25 4 0.3324 0.5043 0.9964 1
O O26 4 0.3595 0.2110 0.2887 1
O O27 4 0.3777 0.5091 0.8406 1
O O28 4 0.3820 0.6908 0.5738 1
O O29 4 0.4103 0.0595 0.8683 1
O O30 4 0.4592 0.6336 0.4393 1
O O31 4 0.4636 0.0771 0.1951 1
O O32 4 0.4788 0.6589 0.9922 1
O O33 2 0.0000 0.0000 0.5000 1
] | 2.627 | 0.048 | 0.517 | 0.0526 |
MP | Li4Ti3Ni2Sn3O16 | data_[Li8Ti6Ni4Sn6O32]
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
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5979]
_cell_length_b [6.0884]
_cell_length_c [9.7497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4856]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti3Ni2Sn3O16]
_chemical_formula_sum '[Li8 Ti6 Ni4 Sn6 O32]'
_cell_volume [629.0679]
_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 0.0066 0.0000 0.5021 1
Li Li1 2 0.0082 0.0000 0.9967 1
Li Li2 2 0.1651 0.5000 0.3898 1
Li Li3 2 0.3315 0.0000 0.8848 1
Ti Ti4 4 0.0843 0.2538 0.7152 1
Ti Ti5 2 0.1690 0.0000 0.2153 1
Ni Ni6 2 0.1644 0.5000 0.9874 1
Ni Ni7 2 0.3310 0.0000 0.4913 1
Sn Sn8 4 0.4146 0.2467 0.2148 1
Sn Sn9 2 0.3300 0.5000 0.7141 1
O O10 4 0.0851 0.2351 0.1047 1
O O11 4 0.2355 0.2732 0.8349 1
O O12 4 0.2529 0.2187 0.3359 1
O O13 4 0.4252 0.2582 0.6037 1
O O14 2 0.0059 0.0000 0.3194 1
O O15 2 0.0066 0.0000 0.8143 1
O O16 2 0.0197 0.5000 0.8281 1
O O17 2 0.1567 0.5000 0.6015 1
O O18 2 0.1596 0.0000 0.6114 1
O O19 2 0.3255 0.0000 0.0967 1
O O20 2 0.3424 0.5000 0.0954 1
O O21 2 0.4821 0.0000 0.3411 1
] | 2.205 | 0.083 | 0.4769 | 0.0805 |
MP | ZnSiH12(OF)6 | data_[Zn3Si3H36O18F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.5633]
_cell_length_b [9.5633]
_cell_length_c [9.8410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ZnSiH12(OF)6]
_chemical_formula_sum '[Zn3 Si3 H36 O18 F18]'
_cell_volume [779.4455]
_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
[
Zn Zn0 3 0.0000 0.0000 0.0000 1
Si Si1 3 0.0000 0.0000 0.5000 1
H H2 18 0.0133 0.1787 0.7793 1
H H3 18 0.0367 0.5789 0.7749 1
O O4 18 0.0037 0.8203 0.1223 1
F F5 18 0.0336 0.1608 0.6009 1
] | 5.396 | 0.0 | 0.6923 | 0.0 |
MP | SrLiNb2O6F | data_[Sr2Li2Nb4O12F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
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 [I-4m2]
_cell_length_a [3.8747]
_cell_length_b [3.8747]
_cell_length_c [20.8933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [SrLiNb2O6F]
_chemical_formula_sum '[Sr2 Li2 Nb4 O12 F2]'
_cell_volume [313.6747]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
Li Li1 2 0.0000 0.5000 0.2500 1
Nb Nb2 4 0.0000 0.0000 0.3822 1
O O3 4 0.0000 0.0000 0.2959 1
O O4 4 0.0000 0.5000 0.0929 1
O O5 4 0.0000 0.5000 0.5918 1
F F6 2 0.0000 0.0000 0.5000 1
] | 1.766 | 0.032 | 0.428 | 0.0383 |
MP | Cd2TeCl2O3 | data_[Cd16Te8Cl16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [11.4709]
_cell_length_b [16.0581]
_cell_length_c [8.3708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Cd2TeCl2O3]
_chemical_formula_sum '[Cd16 Te8 Cl16 O24]'
_cell_volume [1541.9021]
_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
[
Cd Cd0 8 0.0048 0.6166 0.3460 1
Cd Cd1 8 0.2313 0.0273 0.3953 1
Te Te2 8 0.0335 0.0984 0.7137 1
Cl Cl3 8 0.0854 0.2114 0.3467 1
Cl Cl4 8 0.2127 0.6294 0.4285 1
O O5 8 0.0495 0.0048 0.3026 1
O O6 8 0.0827 0.0818 0.9283 1
O O7 8 0.1824 0.0600 0.6471 1
] | 3.475 | 0.005 | 0.5835 | 0.0088 |
MP | Mn4(PO4)3 | data_[Mn16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pnma]
_cell_length_a [6.3195]
_cell_length_b [15.2197]
_cell_length_c [9.9986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mn4(PO4)3]
_chemical_formula_sum '[Mn16 P12 O48]'
_cell_volume [961.6757]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.1449 0.1183 0.4338 1
Mn Mn1 8 0.1661 0.1030 0.8401 1
P P2 8 0.1478 0.0672 0.1350 1
P P3 4 0.0124 0.7500 0.4026 1
O O4 8 0.0385 0.5932 0.9598 1
O O5 8 0.0904 0.1624 0.6460 1
O O6 8 0.1045 0.5211 0.2108 1
O O7 8 0.1637 0.5598 0.5327 1
O O8 8 0.1965 0.1371 0.2407 1
O O9 4 0.0393 0.2500 0.4446 1
O O10 4 0.2485 0.2500 0.8728 1
] | 0.074 | 0.065 | 0.0511 | 0.0667 |
MP | Na4Sn2C4SO16 | data_[Na32Sn16C32S8O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [13.9318]
_cell_length_b [14.2075]
_cell_length_c [14.9596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Na4Sn2C4SO16]
_chemical_formula_sum '[Na32 Sn16 C32 S8 O128]'
_cell_volume [2961.0382]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.0000 0.2020 0.5000 1
Na Na1 16 0.0467 0.2500 0.7500 1
Sn Sn2 16 0.1250 0.1250 0.1250 1
C C3 32 0.1029 0.0982 0.9114 1
S S4 8 0.0000 0.0000 0.5000 1
O O5 32 0.0338 0.1601 0.9030 1
O O6 32 0.0626 0.0617 0.5564 1
O O7 32 0.0893 0.1481 0.2707 1
O O8 32 0.1134 0.0331 0.8512 1
] | 0.0 | 0.096 | 0.0 | 0.09 |
MP | NpZn(OF2)3 | data_[Np4Zn4O12F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Zn 1.6500 1.3500 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 [11.7477]
_cell_length_b [7.1774]
_cell_length_c [9.1737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1879]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NpZn(OF2)3]
_chemical_formula_sum '[Np4 Zn4 O12 F24]'
_cell_volume [756.0693]
_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
[
Np Np0 2 0.0000 0.2668 0.0000 1
Np Np1 2 0.0000 0.4814 0.5000 1
Zn Zn2 4 0.2382 0.6178 0.2456 1
O O3 4 0.1738 0.9014 0.7685 1
O O4 4 0.1886 0.8640 0.2623 1
O O5 2 0.0000 0.0143 0.0000 1
O O6 2 0.0000 0.7333 0.5000 1
F F7 4 0.0683 0.2295 0.2232 1
F F8 4 0.0738 0.5200 0.7222 1
F F9 4 0.0983 0.5154 0.0746 1
F F10 4 0.1004 0.2426 0.5646 1
F F11 4 0.1586 0.5242 0.4171 1
F F12 4 0.1596 0.2313 0.9311 1
] | 0.201 | 0.432 | 0.1086 | 0.2684 |
MP | Sm3Si2S8Br | data_[Sm12Si8S32Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.7566]
_cell_length_b [7.6564]
_cell_length_c [10.8812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4934]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sm3Si2S8Br]
_chemical_formula_sum '[Sm12 Si8 S32 Br4]'
_cell_volume [1298.2889]
_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 8 0.1988 0.1242 0.1831 1
Sm Sm1 4 0.0000 0.3814 0.7500 1
Si Si2 8 0.1588 0.4648 0.5274 1
S S3 8 0.0666 0.3381 0.0423 1
S S4 8 0.1442 0.2478 0.6439 1
S S5 8 0.1468 0.4059 0.3347 1
S S6 8 0.2163 0.0697 0.9134 1
Br Br7 4 0.0000 0.0063 0.2500 1
] | 2.614 | 0.0 | 0.5159 | 0.0 |
MP | Al2ZnS4 | data_[Al4Zn2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.3438]
_cell_length_b [5.3438]
_cell_length_c [10.4288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Al2ZnS4]
_chemical_formula_sum '[Al4 Zn2 S8]'
_cell_volume [297.8049]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.5000 1
Al Al1 2 0.0000 0.5000 0.7500 1
Zn Zn2 2 0.0000 0.0000 0.0000 1
S S3 8 0.2412 0.2434 0.3700 1
] | 3.098 | 0.001 | 0.5559 | 0.0024 |
MP | LiSnHg2 | data_[Li2Sn2Hg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.1210]
_cell_length_b [11.5468]
_cell_length_c [16.3032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiSnHg2]
_chemical_formula_sum '[Li2 Sn2 Hg4]'
_cell_volume [2093.5256]
_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
Sn Sn1 2 0.0000 0.5000 0.5000 1
Hg Hg2 4 0.2393 0.0000 0.0000 1
] | 0.179 | 0.864 | 0.0997 | 0.4169 |
MP | Fe6OF11 | data_[Fe6O1F11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8378]
_cell_length_b [5.8446]
_cell_length_c [8.1125]
_cell_angle_alpha [87.6195]
_cell_angle_beta [89.5135]
_cell_angle_gamma [89.5927]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe6OF11]
_chemical_formula_sum '[Fe6 O1 F11]'
_cell_volume [229.1686]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0065 0.6652 0.3296 1
Fe Fe1 1 0.4973 0.1703 0.3348 1
Fe Fe2 1 0.5043 0.8291 0.6659 1
Fe Fe3 1 0.5112 0.4912 0.9954 1
Fe Fe4 1 0.9833 0.0222 0.9940 1
Fe Fe5 1 0.9875 0.3326 0.6782 1
O O6 1 0.8056 0.2815 0.9101 1
F F7 1 0.1959 0.3650 0.4377 1
F F8 1 0.1982 0.7177 0.0884 1
F F9 1 0.2027 0.0209 0.7758 1
F F10 1 0.2883 0.1944 0.1034 1
F F11 1 0.3003 0.5339 0.7648 1
F F12 1 0.3017 0.8650 0.4303 1
F F13 1 0.6947 0.4741 0.2388 1
F F14 1 0.7026 0.1286 0.5632 1
F F15 1 0.7118 0.8021 0.9020 1
F F16 1 0.8017 0.6324 0.5650 1
F F17 1 0.8062 0.9738 0.2226 1
] | 1.86 | 0.04 | 0.4392 | 0.0456 |
MP | AgAsO3 | data_[Ag8As8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.1694]
_cell_length_b [10.8302]
_cell_length_c [5.1580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AgAsO3]
_chemical_formula_sum '[Ag8 As8 O24]'
_cell_volume [609.4509]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.2263 0.2500 1
Ag Ag1 4 0.0000 0.4038 0.7500 1
As As2 8 0.2107 0.0887 0.7706 1
O O3 8 0.1319 0.2167 0.6576 1
O O4 8 0.1349 0.4108 0.1731 1
O O5 8 0.1534 0.0425 0.0586 1
] | 0.738 | 0.037 | 0.2627 | 0.0429 |
MP | YMg30ZnO32 | data_[Y1Mg30Zn1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6145]
_cell_length_b [8.6145]
_cell_length_c [8.6091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [YMg30ZnO32]
_chemical_formula_sum '[Y1 Mg30 Zn1 O32]'
_cell_volume [638.8700]
_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
[
Y Y0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2565 0.2559 1
Mg Mg2 8 0.2512 0.5000 0.2500 1
Mg Mg3 4 0.2509 0.2509 0.5000 1
Mg Mg4 4 0.2569 0.2569 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Zn Zn9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2487 0.2487 0.2494 1
O O11 4 0.0000 0.2502 0.5000 1
O O12 4 0.0000 0.2580 0.0000 1
O O13 4 0.0000 0.5000 0.2520 1
O O14 4 0.2423 0.5000 0.0000 1
O O15 4 0.2485 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2590 1
O O17 2 0.5000 0.5000 0.2578 1
] | 0.559 | 0.066 | 0.2205 | 0.0675 |
MP | Sr3Nd10Al12Si18(N2O)18 | data_[Sr6Nd20Al24Si36N72O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.5040]
_cell_length_b [19.0881]
_cell_length_c [11.6948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1847]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sr3Nd10Al12Si18(N2O)18]
_chemical_formula_sum '[Sr6 Nd20 Al24 Si36 N72 O36]'
_cell_volume [2463.7476]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2875 0.2875 0.3200 1
Sr Sr1 2 0.0004 0.0000 0.0021 1
Nd Nd2 4 0.0874 0.3370 0.4197 1
Nd Nd3 4 0.1612 0.1640 0.5774 1
Nd Nd4 4 0.4529 0.1261 0.0022 1
Nd Nd5 4 0.4613 0.2119 0.6680 1
Nd Nd6 2 0.1735 0.5000 0.2529 1
Nd Nd7 2 0.4209 0.0000 0.7478 1
Al Al8 4 0.0425 0.2044 0.0003 1
Al Al9 4 0.1232 0.1231 0.8376 1
Al Al10 4 0.1713 0.4187 0.7529 1
Al Al11 4 0.2855 0.1234 0.1624 1
Al Al12 4 0.4184 0.4189 0.2462 1
Al Al13 2 0.1623 0.0000 0.4095 1
Al Al14 2 0.2536 0.5000 0.5917 1
Si Si15 4 0.1501 0.1502 0.3010 1
Si Si16 4 0.1887 0.3496 0.9983 1
Si Si17 4 0.2695 0.2691 0.8391 1
Si Si18 4 0.3503 0.3499 0.6998 1
Si Si19 4 0.3809 0.0800 0.4614 1
Si Si20 4 0.4191 0.4195 0.5376 1
Si Si21 4 0.4285 0.2702 0.1592 1
Si Si22 2 0.1600 0.0000 0.6986 1
Si Si23 2 0.1986 0.5000 0.0000 1
Si Si24 2 0.3009 0.0000 0.9998 1
Si Si25 2 0.4613 0.0000 0.3006 1
N N26 4 0.0750 0.0751 0.6725 1
N N27 4 0.0769 0.2242 0.3049 1
N N28 4 0.0787 0.0783 0.3111 1
N N29 4 0.1213 0.4270 0.9991 1
N N30 4 0.1535 0.1536 0.1562 1
N N31 4 0.1843 0.3355 0.8471 1
N N32 4 0.2343 0.0768 0.9998 1
N N33 4 0.2679 0.4214 0.6903 1
N N34 4 0.2774 0.2742 0.6967 1
N N35 4 0.2976 0.1514 0.4513 1
N N36 4 0.3364 0.3382 0.1440 1
N N37 4 0.3480 0.3481 0.5508 1
N N38 4 0.4030 0.0752 0.3278 1
N N39 4 0.4114 0.2604 0.9994 1
N N40 4 0.4986 0.3452 0.8437 1
N N41 2 0.1882 0.5000 0.8462 1
N N42 2 0.3045 0.0000 0.8537 1
N N43 2 0.3273 0.0000 0.4777 1
N N44 2 0.3417 0.5000 0.1527 1
N N45 2 0.3494 0.5000 0.5227 1
N N46 2 0.4495 0.0000 0.1451 1
O O47 4 0.0130 0.2537 0.5121 1
O O48 4 0.0157 0.4071 0.6103 1
O O49 4 0.1012 0.2888 0.9997 1
O O50 4 0.1136 0.3798 0.2444 1
O O51 4 0.1950 0.1947 0.8126 1
O O52 4 0.3745 0.1244 0.7492 1
O O53 4 0.3818 0.1952 0.1861 1
O O54 4 0.4092 0.4085 0.3914 1
O O55 2 0.1101 0.5000 0.4231 1
O O56 2 0.1885 0.0000 0.5784 1
] | 3.059 | 0.043 | 0.5529 | 0.0483 |
MP | Sr2CuH2(SeO3)4 | data_[Sr2Cu1H2Se4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8145]
_cell_length_b [7.1580]
_cell_length_c [9.0108]
_cell_angle_alpha [72.8572]
_cell_angle_beta [71.3282]
_cell_angle_gamma [80.9363]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr2CuH2(SeO3)4]
_chemical_formula_sum '[Sr2 Cu1 H2 Se4 O12]'
_cell_volume [338.6823]
_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 2 0.1060 0.2063 0.5799 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
H H2 2 0.3078 0.8254 0.1413 1
Se Se3 2 0.2016 0.5600 0.7721 1
Se Se4 2 0.4581 0.1230 0.2074 1
O O5 2 0.0223 0.2975 0.1405 1
O O6 2 0.1516 0.7970 0.1402 1
O O7 2 0.1544 0.5546 0.5963 1
O O8 2 0.2462 0.0010 0.3699 1
O O9 2 0.3131 0.0628 0.8149 1
O O10 2 0.4551 0.7524 0.6684 1
] | 0.94 | 0.083 | 0.3038 | 0.0805 |
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